From 4d7676a79e63afecb85dcfdc4107e79dd059f849 Mon Sep 17 00:00:00 2001 From: Alexander Date: Thu, 8 Jan 2026 19:47:32 +0300 Subject: [PATCH] init --- 00/INCAR | 36 + 00/KPOINTS | 4 + 00/POSCAR | 68 + 00/POTCAR | 6479 +++++++++++++++++ 01/INCAR | 36 + 01/KPOINTS | 4 + 01/POTCAR | 6479 +++++++++++++++++ 02/INCAR | 36 + 02/KPOINTS | 4 + 02/POTCAR | 6479 +++++++++++++++++ 03/INCAR | 36 + 03/KPOINTS | 4 + 03/POTCAR | 6479 +++++++++++++++++ 04/INCAR | 36 + 04/KPOINTS | 4 + 04/POTCAR | 6479 +++++++++++++++++ 05/INCAR | 36 + 05/KPOINTS | 4 + 05/POTCAR | 6479 +++++++++++++++++ 06/INCAR | 36 + 06/KPOINTS | 4 + 06/POSCAR | 68 + 06/POTCAR | 6479 +++++++++++++++++ INCAR | 36 + KPOINTS | 4 + POTCAR | 6479 +++++++++++++++++ analyze_neb.py | 95 + electrochemistry/README.md | 31 + electrochemistry/echem/__init__.py | 0 .../__pycache__/__init__.cpython-310.pyc | Bin 0 -> 154 bytes .../__pycache__/__init__.cpython-312.pyc | Bin 0 -> 158 bytes electrochemistry/echem/core/__init__.py | 0 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electrochemistry/echem/core/vaspwfc_p3.py | 948 +++ .../echem/eltransfer/GerischerMarkus.py | 528 ++ electrochemistry/echem/eltransfer/__init__.py | 0 .../echem/eltransfer/kHET_spatial.py | 514 ++ electrochemistry/echem/eltransfer/ldos.py | 12 + .../echem/eltransfer/preprocessing.py | 571 ++ electrochemistry/echem/eltransfer/stm.py | 811 +++ .../echem/eltransfer/tip_types.py | 398 + electrochemistry/echem/io_data/__init__.py | 0 .../__pycache__/__init__.cpython-310.pyc | Bin 0 -> 162 bytes .../__pycache__/__init__.cpython-312.pyc | Bin 0 -> 166 bytes .../io_data/__pycache__/jdftx.cpython-310.pyc | Bin 0 -> 29639 bytes .../io_data/__pycache__/jdftx.cpython-312.pyc | Bin 0 -> 49779 bytes .../__pycache__/universal.cpython-310.pyc | Bin 0 -> 11905 bytes .../io_data/__pycache__/vasp.cpython-310.pyc | Bin 0 -> 21535 bytes electrochemistry/echem/io_data/bader.py | 52 + electrochemistry/echem/io_data/ddec.py | 233 + electrochemistry/echem/io_data/gas_sensor.py | 114 + electrochemistry/echem/io_data/interphon.py | 227 + electrochemistry/echem/io_data/jdftx.py | 914 +++ electrochemistry/echem/io_data/neb.py | 117 + electrochemistry/echem/io_data/orca.py | 171 + electrochemistry/echem/io_data/qe.py | 129 + electrochemistry/echem/io_data/universal.py | 394 + electrochemistry/echem/io_data/vasp.py | 675 ++ electrochemistry/echem/neb/__init__.py | 0 .../neb/__pycache__/__init__.cpython-310.pyc | Bin 0 -> 158 bytes .../neb/__pycache__/__init__.cpython-312.pyc | Bin 0 -> 162 bytes .../neb/__pycache__/autoneb.cpython-310.pyc | Bin 0 -> 17602 bytes .../neb/__pycache__/autoneb.cpython-312.pyc | Bin 0 -> 33316 bytes .../__pycache__/calculators.cpython-310.pyc | Bin 0 -> 7381 bytes .../__pycache__/calculators.cpython-312.pyc | Bin 0 -> 12510 bytes electrochemistry/echem/neb/autoneb.py | 651 ++ electrochemistry/echem/neb/calculators.py | 219 + electrochemistry/echem/neb/neb.py | 587 ++ electrochemistry/echem/toolchains/__init__.py | 0 electrochemistry/echem/toolchains/jdftx.py | 701 ++ logfile_NEB.log | 0 neb.py | 82 + prepare_neb.sh | 22 + 89 files changed, 62260 insertions(+) create mode 100644 00/INCAR create mode 100644 00/KPOINTS create mode 100644 00/POSCAR create mode 100644 00/POTCAR create mode 100644 01/INCAR create mode 100644 01/KPOINTS create mode 100644 01/POTCAR create mode 100644 02/INCAR create mode 100644 02/KPOINTS create mode 100644 02/POTCAR create mode 100644 03/INCAR create mode 100644 03/KPOINTS create mode 100644 03/POTCAR create mode 100644 04/INCAR create mode 100644 04/KPOINTS create mode 100644 04/POTCAR create mode 100644 05/INCAR create mode 100644 05/KPOINTS create mode 100644 05/POTCAR create mode 100644 06/INCAR create mode 100644 06/KPOINTS create mode 100644 06/POSCAR create mode 100644 06/POTCAR create mode 100644 INCAR create mode 100644 KPOINTS create mode 100644 POTCAR create mode 100755 analyze_neb.py create mode 100644 electrochemistry/README.md create mode 100644 electrochemistry/echem/__init__.py create mode 100644 electrochemistry/echem/__pycache__/__init__.cpython-310.pyc create mode 100644 electrochemistry/echem/__pycache__/__init__.cpython-312.pyc create mode 100644 electrochemistry/echem/core/__init__.py create mode 100644 electrochemistry/echem/core/__pycache__/__init__.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/__init__.cpython-312.pyc create mode 100644 electrochemistry/echem/core/__pycache__/constants.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/constants.cpython-312.pyc create mode 100644 electrochemistry/echem/core/__pycache__/electronic_structure.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/ionic_dynamics.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/structure.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/thermal_properties.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/useful_funcs.cpython-310.pyc create mode 100644 electrochemistry/echem/core/__pycache__/useful_funcs.cpython-312.pyc create mode 100644 electrochemistry/echem/core/constants.py create mode 100644 electrochemistry/echem/core/electronic_structure.py create mode 100644 electrochemistry/echem/core/ionic_dynamics.py create mode 100644 electrochemistry/echem/core/structure.py create mode 100644 electrochemistry/echem/core/thermal_properties.py create mode 100644 electrochemistry/echem/core/useful_funcs.py create mode 100644 electrochemistry/echem/core/vasp_constant.py create mode 100644 electrochemistry/echem/core/vaspwfc_p3.py create mode 100644 electrochemistry/echem/eltransfer/GerischerMarkus.py create mode 100644 electrochemistry/echem/eltransfer/__init__.py create mode 100644 electrochemistry/echem/eltransfer/kHET_spatial.py create mode 100644 electrochemistry/echem/eltransfer/ldos.py create mode 100644 electrochemistry/echem/eltransfer/preprocessing.py create mode 100644 electrochemistry/echem/eltransfer/stm.py create mode 100644 electrochemistry/echem/eltransfer/tip_types.py create mode 100644 electrochemistry/echem/io_data/__init__.py create mode 100644 electrochemistry/echem/io_data/__pycache__/__init__.cpython-310.pyc create mode 100644 electrochemistry/echem/io_data/__pycache__/__init__.cpython-312.pyc create mode 100644 electrochemistry/echem/io_data/__pycache__/jdftx.cpython-310.pyc create mode 100644 electrochemistry/echem/io_data/__pycache__/jdftx.cpython-312.pyc create mode 100644 electrochemistry/echem/io_data/__pycache__/universal.cpython-310.pyc create mode 100644 electrochemistry/echem/io_data/__pycache__/vasp.cpython-310.pyc create mode 100644 electrochemistry/echem/io_data/bader.py create mode 100644 electrochemistry/echem/io_data/ddec.py create mode 100644 electrochemistry/echem/io_data/gas_sensor.py create mode 100644 electrochemistry/echem/io_data/interphon.py create mode 100644 electrochemistry/echem/io_data/jdftx.py create mode 100644 electrochemistry/echem/io_data/neb.py create mode 100644 electrochemistry/echem/io_data/orca.py create mode 100644 electrochemistry/echem/io_data/qe.py create mode 100644 electrochemistry/echem/io_data/universal.py create mode 100644 electrochemistry/echem/io_data/vasp.py create mode 100644 electrochemistry/echem/neb/__init__.py create mode 100644 electrochemistry/echem/neb/__pycache__/__init__.cpython-310.pyc create mode 100644 electrochemistry/echem/neb/__pycache__/__init__.cpython-312.pyc create mode 100644 electrochemistry/echem/neb/__pycache__/autoneb.cpython-310.pyc create mode 100644 electrochemistry/echem/neb/__pycache__/autoneb.cpython-312.pyc create mode 100644 electrochemistry/echem/neb/__pycache__/calculators.cpython-310.pyc create mode 100644 electrochemistry/echem/neb/__pycache__/calculators.cpython-312.pyc create mode 100644 electrochemistry/echem/neb/autoneb.py create mode 100644 electrochemistry/echem/neb/calculators.py create mode 100644 electrochemistry/echem/neb/neb.py create mode 100644 electrochemistry/echem/toolchains/__init__.py create mode 100644 electrochemistry/echem/toolchains/jdftx.py create mode 100644 logfile_NEB.log create mode 100755 neb.py create mode 100755 prepare_neb.sh diff --git a/00/INCAR b/00/INCAR new file mode 100644 index 0000000..b43fa7f --- /dev/null +++ b/00/INCAR @@ -0,0 +1,36 @@ +SYSTEM = NEB H2 dissociation on Mo2C(100) +ENCUT = 415 +PREC = Normal +ISMEAR = 0 +SIGMA = 0.1 +EDIFF = 1E-5 +EDIFFG = -0.05 +NSW = 200 +IBRION = 3 # NEB +POTIM = 0.05 +IOPT = 1 # Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/00/KPOINTS b/00/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/00/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/00/POSCAR b/00/POSCAR new file mode 100644 index 0000000..182af81 --- /dev/null +++ b/00/POSCAR @@ -0,0 +1,68 @@ +H2 far from Mo2C surface + 1.00000000000000 + 17.7369999999999983 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 12.0860000000000003 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 10.4359999999999999 + C Mo H + 16 32 8 +Selective dynamics +Direct + 0.0000000000000000 0.1890000000000001 0.1250000000000000 F F F + 0.0000000000000000 0.3109999999999999 0.3750000000000000 F F F + 0.0000000000000000 0.6890000000000001 0.1250000000000000 F F F + 0.0000000000000000 0.8109999999999999 0.3750000000000000 F F F + 0.0000000000000000 0.1890000000000001 0.6250000000000000 F F F + 0.0000000000000000 0.3109999999999999 0.8750000000000000 F F F + 0.0000000000000000 0.6890000000000001 0.6250000000000000 F F F + 0.0000000000000000 0.8109999999999999 0.8750000000000000 F F F + 0.1320119929516228 0.0593457408891106 0.3747810153898691 T T T + 0.1339040209268587 0.4382431092148634 0.1246005476156678 T T T + 0.1346014460976624 0.5607842949985916 0.3745985782632549 T T T + 0.1318895420043087 0.9396115085588336 0.1252676705134894 T T T + 0.1339355733708381 0.0614996876186402 0.8750674941722374 T T T + 0.1331797503730110 0.4386650366715458 0.6233685812881605 T T T + 0.1342318012489764 0.5598322800816591 0.8735113412793347 T T T + 0.1332329912804981 0.9394597661817066 0.6219321527751450 T T T + 0.0656989344308485 0.0609999999999999 0.0394999999999968 F F F + 0.0678354851440517 0.1890000000000001 0.2894999999999968 F F F + 0.0678354851440517 0.3109999999999999 0.0394999999999968 F F F + 0.0656989344308485 0.4390000000000001 0.2894999999999968 F F F + 0.0656989344308485 0.5609999999999999 0.0394999999999968 F F F + 0.0678354851440517 0.6890000000000001 0.2894999999999968 F F F + 0.0678354851440517 0.8109999999999999 0.0394999999999968 F F F + 0.0656989344308485 0.9390000000000001 0.2894999999999968 F F F + 0.0656989344308485 0.0609999999999999 0.5394999999999968 F F F + 0.0678354851440517 0.1890000000000001 0.7894999999999968 F F F + 0.0678354851440517 0.3109999999999999 0.5394999999999968 F F F + 0.0656989344308485 0.4390000000000001 0.7894999999999968 F F F + 0.0656989344308485 0.5609999999999999 0.5394999999999968 F F F + 0.0678354851440517 0.6890000000000001 0.7894999999999968 F F F + 0.0678354851440517 0.8109999999999999 0.5394999999999968 F F F + 0.0656989344308485 0.9390000000000001 0.7894999999999968 F F F + 0.1899635985462743 0.0715452722381709 0.2056722342975337 T T T + 0.1898701472331455 0.1926721066860241 0.4654860691830805 T T T + 0.1890518958956355 0.3062937312891991 0.2197815432962685 T T T + 0.1906584487652120 0.4229511228223711 0.4545465799678731 T T T + 0.1906005809118210 0.5730889081693626 0.2024716224638729 T T T + 0.1882343850141806 0.6932841047230595 0.4700914833922938 T T T + 0.1899240393588936 0.8093603028954814 0.2175916994709843 T T T + 0.1937641502147673 0.9295111734818007 0.4540488978640193 T T T + 0.1907908420520039 0.0711821519253457 0.7037129217433928 T T T + 0.1867802362246722 0.1982063494207132 0.9667270103755806 T T T + 0.1891879480762782 0.3077078845148332 0.7201952360379164 T T T + 0.1912388918870658 0.4251711384205735 0.9517544247373603 T T T + 0.1966550503624373 0.5724834144836694 0.7011711849035441 T T T + 0.1895418326796766 0.6922556995684713 0.9703854872411387 T T T + 0.1868396807657923 0.8086011749407832 0.7199966590158274 T T T + 0.1915129559134146 0.9256614081688295 0.9541573084958859 T T T + 0.2500652879714319 0.8090456263635705 0.0545641575316365 T T T + 0.2513392081223993 0.3046808670438062 0.0566045935240033 T T T + 0.2479311638705096 0.0586269752411525 0.5320845315351295 T T T + 0.2476814460919670 0.6895986355994584 0.8084849185407729 T T T + 0.2492806440460436 0.3073980778169251 0.5556385058448301 T T T + 0.2477965431497549 0.6936376688880892 0.3079168908739140 T T T + 0.2835729538717008 0.5931327070274096 0.6083376880979403 T T T + 0.2963206835887032 0.5407372680262799 0.6781487631358020 T T T + # H2 molecule far above surface (z ≈ 0.95) + 0.5000000000000000 0.5000000000000000 0.9500000000000000 T T T + 0.5000000000000000 0.5000000000000000 0.9300000000000000 T T T \ No newline at end of file diff --git a/00/POTCAR b/00/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/00/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz 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2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 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0.000000000000E+00 + End of Dataset + PAW_PBE H 15Jun2001 + 1.00000000000000 + parameters from PSCTR are: + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40 + 4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98 + 2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84 + 1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01 + 0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482 + 0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178 + 0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01 + 0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02 + 0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03 + 0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03 + 0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04 + 0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05 + 0.512E-05 0.437E-05 0.412E-05 0.410E-05 +END of PSCTR-controll parameters + local part + 170.075338972103 + 0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 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0.231476530812E+01 + 0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/01/INCAR b/01/INCAR new file mode 100644 index 0000000..b43fa7f --- /dev/null +++ b/01/INCAR @@ -0,0 +1,36 @@ +SYSTEM = NEB H2 dissociation on Mo2C(100) +ENCUT = 415 +PREC = Normal +ISMEAR = 0 +SIGMA = 0.1 +EDIFF = 1E-5 +EDIFFG = -0.05 +NSW = 200 +IBRION = 3 # NEB +POTIM = 0.05 +IOPT = 1 # Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/01/KPOINTS b/01/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/01/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/01/POTCAR b/01/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/01/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01 + 0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02 + 0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03 + 0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03 + 0.245E-03 0.238E-03 0.236E-03 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE Mo 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 217.5176 eV, 15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 64.8 + 61.7 58.6 55.6 51.1 48.2 45.4 41.3 38.6 + 36.0 32.3 28.9 26.7 23.6 20.7 18.0 15.6 + 13.5 11.5 9.74 8.18 6.41 5.27 4.01 3.22 + 2.37 1.70 1.19 0.811 0.537 0.345 0.214 0.114 + 0.684E-01 0.390E-01 0.272E-01 0.241E-01 0.235E-01 0.233E-01 0.217E-01 0.191E-01 + 0.158E-01 0.116E-01 0.786E-02 0.513E-02 0.345E-02 0.262E-02 0.234E-02 0.229E-02 + 0.225E-02 0.205E-02 0.170E-02 0.128E-02 0.866E-03 0.624E-03 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Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/02/KPOINTS b/02/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/02/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/02/POTCAR b/02/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/02/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01 + 0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02 + 0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03 + 0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03 + 0.245E-03 0.238E-03 0.236E-03 0.227E-03 0.202E-03 0.169E-03 0.131E-03 0.102E-03 + 0.851E-04 0.796E-04 0.787E-04 0.761E-04 +END of PSCTR-controll parameters + local part + 124.721915246209 + 0.20536679E+02 0.20533657E+02 0.20529589E+02 0.20522813E+02 0.20513330E+02 + 0.20501145E+02 0.20486261E+02 0.20468683E+02 0.20448412E+02 0.20425452E+02 + 0.20399802E+02 0.20371460E+02 0.20340424E+02 0.20306688E+02 0.20270245E+02 + 0.20231085E+02 0.20189197E+02 0.20144567E+02 0.20097181E+02 0.20047020E+02 + 0.19994064E+02 0.19938291E+02 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0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE Mo 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 217.5176 eV, 15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 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0.000000000000E+00 + End of Dataset + PAW_PBE H 15Jun2001 + 1.00000000000000 + parameters from PSCTR are: + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40 + 4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98 + 2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84 + 1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01 + 0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482 + 0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178 + 0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01 + 0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02 + 0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03 + 0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03 + 0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04 + 0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05 + 0.512E-05 0.437E-05 0.412E-05 0.410E-05 +END of PSCTR-controll parameters + local part + 170.075338972103 + 0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 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0.231476530812E+01 + 0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/03/INCAR b/03/INCAR new file mode 100644 index 0000000..b43fa7f --- /dev/null +++ b/03/INCAR @@ -0,0 +1,36 @@ +SYSTEM = NEB H2 dissociation on Mo2C(100) +ENCUT = 415 +PREC = Normal +ISMEAR = 0 +SIGMA = 0.1 +EDIFF = 1E-5 +EDIFFG = -0.05 +NSW = 200 +IBRION = 3 # NEB +POTIM = 0.05 +IOPT = 1 # Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/03/KPOINTS b/03/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/03/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/03/POTCAR b/03/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/03/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01 + 0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02 + 0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03 + 0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03 + 0.245E-03 0.238E-03 0.236E-03 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE Mo 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 217.5176 eV, 15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 64.8 + 61.7 58.6 55.6 51.1 48.2 45.4 41.3 38.6 + 36.0 32.3 28.9 26.7 23.6 20.7 18.0 15.6 + 13.5 11.5 9.74 8.18 6.41 5.27 4.01 3.22 + 2.37 1.70 1.19 0.811 0.537 0.345 0.214 0.114 + 0.684E-01 0.390E-01 0.272E-01 0.241E-01 0.235E-01 0.233E-01 0.217E-01 0.191E-01 + 0.158E-01 0.116E-01 0.786E-02 0.513E-02 0.345E-02 0.262E-02 0.234E-02 0.229E-02 + 0.225E-02 0.205E-02 0.170E-02 0.128E-02 0.866E-03 0.624E-03 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Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/04/KPOINTS b/04/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/04/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/04/POTCAR b/04/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/04/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01 + 0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02 + 0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03 + 0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03 + 0.245E-03 0.238E-03 0.236E-03 0.227E-03 0.202E-03 0.169E-03 0.131E-03 0.102E-03 + 0.851E-04 0.796E-04 0.787E-04 0.761E-04 +END of PSCTR-controll parameters + local part + 124.721915246209 + 0.20536679E+02 0.20533657E+02 0.20529589E+02 0.20522813E+02 0.20513330E+02 + 0.20501145E+02 0.20486261E+02 0.20468683E+02 0.20448412E+02 0.20425452E+02 + 0.20399802E+02 0.20371460E+02 0.20340424E+02 0.20306688E+02 0.20270245E+02 + 0.20231085E+02 0.20189197E+02 0.20144567E+02 0.20097181E+02 0.20047020E+02 + 0.19994064E+02 0.19938291E+02 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0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE Mo 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 217.5176 eV, 15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 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0.000000000000E+00 + End of Dataset + PAW_PBE H 15Jun2001 + 1.00000000000000 + parameters from PSCTR are: + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40 + 4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98 + 2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84 + 1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01 + 0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482 + 0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178 + 0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01 + 0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02 + 0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03 + 0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03 + 0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04 + 0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05 + 0.512E-05 0.437E-05 0.412E-05 0.410E-05 +END of PSCTR-controll parameters + local part + 170.075338972103 + 0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 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0.231476530812E+01 + 0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/05/INCAR b/05/INCAR new file mode 100644 index 0000000..b43fa7f --- /dev/null +++ b/05/INCAR @@ -0,0 +1,36 @@ +SYSTEM = NEB H2 dissociation on Mo2C(100) +ENCUT = 415 +PREC = Normal +ISMEAR = 0 +SIGMA = 0.1 +EDIFF = 1E-5 +EDIFFG = -0.05 +NSW = 200 +IBRION = 3 # NEB +POTIM = 0.05 +IOPT = 1 # Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/05/KPOINTS b/05/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/05/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/05/POTCAR b/05/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/05/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01 + 0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02 + 0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03 + 0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03 + 0.245E-03 0.238E-03 0.236E-03 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 + End of Dataset + PAW_PBE Mo 08Apr2002 + 6.00000000000000 + parameters from PSCTR are: + VRHFIN =Mo: 4p5s4d + LEXCH = PE + EATOM = 217.5176 eV, 15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 64.8 + 61.7 58.6 55.6 51.1 48.2 45.4 41.3 38.6 + 36.0 32.3 28.9 26.7 23.6 20.7 18.0 15.6 + 13.5 11.5 9.74 8.18 6.41 5.27 4.01 3.22 + 2.37 1.70 1.19 0.811 0.537 0.345 0.214 0.114 + 0.684E-01 0.390E-01 0.272E-01 0.241E-01 0.235E-01 0.233E-01 0.217E-01 0.191E-01 + 0.158E-01 0.116E-01 0.786E-02 0.513E-02 0.345E-02 0.262E-02 0.234E-02 0.229E-02 + 0.225E-02 0.205E-02 0.170E-02 0.128E-02 0.866E-03 0.624E-03 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Quick-min +LCLIMB = .TRUE. # Climbing image +SPRING = -5.0 +IMAGES = 5 # 5 intermediate images + +# Electronic relaxation +ALGO = Fast +NELM = 100 +NELMIN = 4 +LREAL = Auto + +# Spin and vdW +ISPIN = 2 +MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/06/KPOINTS b/06/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/06/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/06/POSCAR b/06/POSCAR new file mode 100644 index 0000000..c069837 --- /dev/null +++ b/06/POSCAR @@ -0,0 +1,68 @@ +H2 dissociated on Mo2C surface + 1.00000000000000 + 17.7369999999999983 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 12.0860000000000003 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 10.4359999999999999 + C Mo H + 16 32 8 +Selective dynamics +Direct + 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08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 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15.9871 Ry + + TITEL = PAW_PBE Mo 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.200 partial core radius + POMASS = 95.940; ZVAL = 6.000 mass and valenz + RCORE = 2.750 outmost cutoff radius + RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) + ENMAX = 224.584; ENMIN = 168.438 eV + RCLOC = 2.111 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 64.8 + 61.7 58.6 55.6 51.1 48.2 45.4 41.3 38.6 + 36.0 32.3 28.9 26.7 23.6 20.7 18.0 15.6 + 13.5 11.5 9.74 8.18 6.41 5.27 4.01 3.22 + 2.37 1.70 1.19 0.811 0.537 0.345 0.214 0.114 + 0.684E-01 0.390E-01 0.272E-01 0.241E-01 0.235E-01 0.233E-01 0.217E-01 0.191E-01 + 0.158E-01 0.116E-01 0.786E-02 0.513E-02 0.345E-02 0.262E-02 0.234E-02 0.229E-02 + 0.225E-02 0.205E-02 0.170E-02 0.128E-02 0.866E-03 0.624E-03 0.492E-03 0.460E-03 + 0.455E-03 0.426E-03 0.352E-03 0.269E-03 0.191E-03 0.147E-03 0.135E-03 0.133E-03 + 0.123E-03 0.990E-04 0.729E-04 0.548E-04 0.499E-04 0.493E-04 0.445E-04 0.342E-04 + 0.253E-04 0.220E-04 0.217E-04 0.198E-04 0.150E-04 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+MAGMOM = 16*0 32*4 8*1 # C:0, Mo:4, H:1 +LUSE_VDW = .TRUE. +IVDW = 11 +LASPH = .TRUE. + +# Parallelization +NCORES = 24 +NPAR = 4 +KPAR = 6 + +# Output +LWAVE = .TRUE. +LCHARG = .TRUE. \ No newline at end of file diff --git a/KPOINTS b/KPOINTS new file mode 100644 index 0000000..12513df --- /dev/null +++ b/KPOINTS @@ -0,0 +1,4 @@ +Automatic mesh +0 +Monkhorst-Pack +2 4 4 diff --git a/POTCAR b/POTCAR new file mode 100644 index 0000000..186c04b --- /dev/null +++ b/POTCAR @@ -0,0 +1,6479 @@ + PAW_PBE C 08Apr2002 + 4.00000000000000 + parameters from PSCTR are: + VRHFIN =C: s2p2 + LEXCH = PE + EATOM = 147.1560 eV, 10.8157 Ry + + TITEL = PAW_PBE C 08Apr2002 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.200 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = 0.000 + RMAX = 1.529 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -273.3789 2.0000 + 2 0 0.50 -13.7508 2.0000 + 2 1 0.50 -5.2854 2.0000 + 3 2 1.50 -5.4423 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -13.7508458 23 1.200 + 0 -8.2022199 23 1.200 + 1 -5.2854383 23 1.500 + 1 34.0145650 23 1.500 + 2 -5.4423304 7 1.500 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6 + 39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0 + 28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6 + 18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1 + 10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31 + 4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72 + 1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292 + 0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 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correct aug charges + LPAW = T paw PP + EAUG = 345.278 + DEXC = 0.000 + RMAX = 2.821 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.815 radius for radial grids + RDEPT = 2.211 core radius for aug-charge + + Atomic configuration + 12 entries + n l j E occ. + 1 0 0.50 -19819.0341 2.0000 + 2 0 0.50 -2799.0127 2.0000 + 2 1 1.50 -2502.0276 6.0000 + 3 0 0.50 -476.4448 2.0000 + 3 1 1.50 -379.1496 6.0000 + 3 2 2.50 -220.9367 10.0000 + 4 0 0.50 -64.3378 2.0000 + 4 1 1.50 -38.4773 6.0000 + 4 2 2.50 -3.7535 5.0000 + 5 0 0.50 -4.0862 1.0000 + 5 1 0.50 -2.7701 0.0000 + 4 3 2.50 -1.3606 0.0000 + Description + l E TYP RCUT TYP RCUT + 2 -3.7534765 23 2.500 + 2 -5.1140591 23 2.500 + 0 -4.0861560 23 2.600 + 0 13.6058260 23 2.600 + 1 5.4423304 23 2.750 + 1 27.2116520 23 2.750 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 101. 99.1 97.9 95.5 94.2 91.5 88.8 87.4 + 84.5 81.6 80.1 77.1 74.0 70.9 67.8 64.8 + 61.7 58.6 55.6 51.1 48.2 45.4 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Dataset + PAW_PBE H 15Jun2001 + 1.00000000000000 + parameters from PSCTR are: + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H 15Jun2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 1.123 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 radius for radial grids + RDEPT = 0.926 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927494 23 1.100 + 0 6.8029130 23 1.100 + 1 -4.0817478 23 1.100 + Error from kinetic energy argument (eV) + NDATA = 100 + STEP = 20.000 1.050 + 5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40 + 4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98 + 2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84 + 1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01 + 0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482 + 0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178 + 0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01 + 0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02 + 0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03 + 0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03 + 0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04 + 0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05 + 0.512E-05 0.437E-05 0.412E-05 0.410E-05 +END of PSCTR-controll parameters + local part + 170.075338972103 + 0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 0.24309759E+01 + 0.24280585E+01 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 + End of Dataset diff --git a/analyze_neb.py b/analyze_neb.py new file mode 100755 index 0000000..fc0ebef --- /dev/null +++ b/analyze_neb.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python3 +""" +Analyze NEB results and calculate reaction rate +""" + +import numpy as np +import os +import matplotlib.pyplot as plt +from ase.io import read +from ase.neb import NEBTools + +def read_neb_energies(): + """Read energies from OUTCAR files""" + energies = [] + forces = [] + + # Find all image directories + dirs = sorted([d for d in os.listdir('.') if os.path.isdir(d) and d.isdigit()]) + + for d in dirs: + outcar = os.path.join(d, 'OUTCAR') + if os.path.exists(outcar): + with open(outcar, 'r') as f: + lines = f.readlines() + for line in lines: + if 'free energy TOTEN' in line: + energy = float(line.split()[-2]) + energies.append(energy) + elif 'TOTAL-FORCE' in line: + # Read forces (simplified) + pass + + return np.array(energies) + +def calculate_reaction_rate(E_a, T=300, A=1e13): + """ + Calculate reaction rate using Arrhenius equation + k = A * exp(-E_a / (k_B * T)) + + Parameters: + E_a: activation energy (eV) + T: temperature (K) + A: pre-exponential factor (s^-1) + + Returns: + k: reaction rate (s^-1) + """ + k_B = 8.617333262145e-5 # eV/K + k = A * np.exp(-E_a / (k_B * T)) + return k + +def main(): + # Read energies + energies = read_neb_energies() + + if len(energies) == 0: + print("No OUTCAR files found!") + return + + print(f"Found {len(energies)} images") + print(f"Energies (eV): {energies}") + + # Calculate activation energy + E_a = energies.max() - energies[0] + print(f"\nActivation energy E_a = {E_a:.3f} eV") + + # Calculate reaction rates at different temperatures + temperatures = [250, 300, 350, 400, 450, 500] + print("\nReaction rates (s^-1):") + for T in temperatures: + k = calculate_reaction_rate(E_a, T) + print(f"T = {T} K: k = {k:.2e} s^-1") + + # Plot energy profile + plt.figure(figsize=(10, 6)) + plt.plot(range(len(energies)), energies - energies[0], 'o-', linewidth=2) + plt.xlabel('Reaction coordinate (image number)') + plt.ylabel('Energy (eV)') + plt.title(f'NEB Energy Profile (E_a = {E_a:.3f} eV)') + plt.grid(True, alpha=0.3) + plt.savefig('neb_energy_profile.png', dpi=300) + plt.show() + + # Save results + with open('neb_results.txt', 'w') as f: + f.write(f"Activation energy: {E_a:.6f} eV\n") + f.write(f"Energy barrier: {energies.max() - energies.min():.6f} eV\n") + f.write(f"Reaction energy: {energies[-1] - energies[0]:.6f} eV\n") + f.write("\nReaction rates:\n") + for T in temperatures: + k = calculate_reaction_rate(E_a, T) + f.write(f"T = {T} K: k = {k:.6e} s^-1\n") + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/electrochemistry/README.md b/electrochemistry/README.md new file mode 100644 index 0000000..a5bf93b --- /dev/null +++ b/electrochemistry/README.md @@ -0,0 +1,31 @@ +# Electrochemistry + +The project aims to develop a code for processing DFT calculations to +calculate the rate constant of the heterogeneous electron transfer from the +cathode surface to the redox particle in the electrolyte. The project is based +on the theories of Marcus, Landau-Zener, the concept of quantum capacity. +Part of the project uses Gerischer's approximations. + +To date, the developed code allows to process the output DFT data from VASP and calculate: +1) 2D and 3D STM (scanning tunneling microscopy) images in various approximations of the acceptor orbital +(Tersoff-Hamann, Chen, numerical molecular orbitals calculated using cluster DFT: e.g. O2, IrCl6, Ru(NH3)6) +2) 2D ECSTM (electrochemical scanning tunneling microscopy) images taking into account various parameters of the system +3) DOS graphs + +# Citing + +If you use stm/GerischerMarkus.py file to calculate the alignment of energy levels between an electrolyte and +a redox couple, please cite: Kislenko V.A., Pavlov. S.V., Kislenko. S.A. +“Influence of defects in graphene on electron transfer kinetics: The role of the surface electronic structure”, +Electrochimica Acta, 341 (2020), 136011. DOI: 10.1016/j.electacta.2020.136011 + +If you use this project to generate stm images or HET rate constant with spatial resolution. please cite in addition: +Pavlov S.V., Kislenko V.A., Kislenko S.A. “Fast Method for Calculating Spatially Resolved Heterogeneous Electron + Transfer Kinetics and Application for Graphene With Defects”, + J. Phys. Chem. C 124(33) (2020), 18147-18155. DOI: 10.1021/acs.jpcc.0c05376 + +# Acknowledgments + +1) A part of this project is supported by the by grant 18-03-00773A of Russian Foundation for Basic Research +2) We acknowledge QijingZheng (github.com/QijingZheng) for the VaspBandUnfolding project, which is very useful +for processing WAVECAR \ No newline at end of file diff --git a/electrochemistry/echem/__init__.py b/electrochemistry/echem/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/electrochemistry/echem/__pycache__/__init__.cpython-310.pyc b/electrochemistry/echem/__pycache__/__init__.cpython-310.pyc new file mode 100644 index 0000000000000000000000000000000000000000..bc164b55b5058d265633ff13f2fe34259145b155 GIT binary patch literal 154 zcmd1j<>g`kg5!2BnIQTxh(HF6K#l_t7qb9~6oz01O-8?!3`HPe1o6vOKO;XkRlg*) zxTLf=wMgI5$2B6mSU=1$I6yx&CpEdGC_gzPH8-=kq^MFq6~xq!kI&4@EQycTE2zB1 VVUwGmQks)$2Qs#p2}rOo005WSBWC~r literal 0 HcmV?d00001 diff --git a/electrochemistry/echem/__pycache__/__init__.cpython-312.pyc 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OV literal 0 HcmV?d00001 diff --git a/electrochemistry/echem/core/__pycache__/useful_funcs.cpython-312.pyc b/electrochemistry/echem/core/__pycache__/useful_funcs.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..2eefed75a8841b0618f4a8244df8f31c74b32ef2 GIT binary patch literal 1318 zcmah}&5P7X6t7CsA9SLwqo}yLTh79=al{rzL0eal)!EB#BRYumCDf#^qUcKafzxPXC?$}X7KrhZ; z44MW)|EY&DS%olcfUt%bVmL%CtZ$=b80b&Lj1|Pp4e(UdGMTl4S{5tuQrlqV6{}V5 zVYl+XQZ{|X$Ak-EI0eEQ;yP~2U>N+(p5dCg^G8Uf{F|qpgh{{1puJRGCY<4E?VFBc zp(V70$F(f)OqGqMCHxpF{m0lSEbn2c%IrU=k%Hzsfh6rL_R}DViQnP=O-b%_AU79; zaTy3M$!#hEx)5>#wsDe@W)kyBghrPN8cl2(g%_K=*|ros%|zT#F*-rKI8ikFyT+jz zZwE1Fu8~(3c}mk%9yOl|YacU@K^7R7z(@HcI_% zxHLhthPL5y<4aJ1PLYC8AJS|TP`RO!d_^0@^Ht>HCLq;_ySYghWL~CXF$!YXPl*aa zdwJ=$T3WFkU46bM<`mGBdfLJZV#e=^{Sfg7IPxc8%jm7M^Woh6xz$taryl*j=^S}& zyRU3_)1DbvGrGyVJOYtFfj;=D#`R}$0)+4P$?$Vy{INhMX8(*v;*~5WvctoW_(>Ge zm=SeG=}3~L-7FS9a$n+y7Rn26y%7Y*Z z#rDFHY6<|MDsuL{wx?g&(@$ofvVZN_fi 1: + return property[:, :, bands] + elif isinstance(bands, Iterable): + if self.nspin == 1: + return property[:, bands].transpose(1, 0) + elif self.nspin > 1: + return property[:, :, bands].transpose(2, 0, 1) + else: + raise ValueError('Variable bands should be int or iterable') + + def get_band_eigs(self, bands: Union[int, Iterable]): + return self.__get_by_bands('eigenvalues', bands) + + def get_band_occ(self, bands: Union[int, Iterable]): + if self.occupations is not None: + return self.__get_by_bands('occupations', bands) + else: + raise ValueError('Occupations has not been defined') + + def get_DOS(self, + dE: float = 0.01, + emin: float = None, + emax: float = None, + zero_at_fermi: bool = False, + smearing: str = 'gaussian', + sigma: float = 0.02) -> tuple[NDArray[Shape['Ngrid'], Number], NDArray[Shape['Nspin, Ngrid'], Number]]: + """Calculate Density of States based on eigenvalues and its weights + + Args: + dE (float, optional): step of energy array in function's output. Default value is 0.01 + zero_at_fermi (bool, optional): if True Fermi energy will be equal to zero + emin (float, optional): minimum value in DOS calculation. + emax (float, optional): maximum value in DOS calculation. + smearing (str, optional): define whether you will be used smearing or not. Default value is 'Gaussian'. + Possible options: 'gaussian' + sigma (float, optional): define the sigma parameter in Gaussian smearing. Default value is 0.02 + + Returns: + E, DOS - Two 1D np.arrays that contain energy and according to DOS values + """ + if zero_at_fermi is True and self.efermi is None: + raise ValueError('You can not set zero_at_fermi=True if you did not specify efermi value') + + if emin is None: + E_min = np.min(self.eigenvalues) - 1 + if emax is None: + E_max = np.max(self.eigenvalues) + 1 + + E_arr = np.arange(E_min, E_max, dE) + + if smearing.lower() == 'gaussian': + DOS_arr = np.sum(self.weights[None, :, None, None] * + self.gaussian_smearing(E_arr, self.eigenvalues, sigma), axis=(1, 2)) + else: + raise NotImplemented(f'Smearing {smearing} is not implemented. Please use \'gaussian\' instead.') + + # 2 means occupancy for non-spinpolarized calculation + if self.nspin == 1: + DOS_arr *= 2 + + if zero_at_fermi: + return E_arr - self.efermi, DOS_arr + else: + return E_arr, DOS_arr diff --git a/electrochemistry/echem/core/ionic_dynamics.py b/electrochemistry/echem/core/ionic_dynamics.py new file mode 100644 index 0000000..ff6a406 --- /dev/null +++ b/electrochemistry/echem/core/ionic_dynamics.py @@ -0,0 +1,102 @@ +from __future__ import annotations +import numpy as np +from nptyping import NDArray, Shape, Number + + +class IonicDynamics: + def __init__(self, + forces_hist: NDArray[Shape['Nsteps, Natoms, 3'], Number] | None, + coords_hist: NDArray[Shape['Nsteps, Natoms, 3'], Number] | None, + lattice: NDArray[Shape['3, 3'], Number] | None, + coords_are_cartesian: bool | None): + self.forces_hist = forces_hist + self.coords_hist = coords_hist + self.lattice = lattice + self.coords_are_cartesian = coords_are_cartesian + + @property + def forces(self): + if self.forces_hist is not None: + return self.forces_hist[-1] + else: + raise ValueError('Forces_hist is None') + + def get_forces(self, + mod: str = 'mean', + diff: bool = False): + """ + Args: + mod (str, optional): + norm - (N_steps, N_atoms) returns the norm of forces along the ionic trajectory + mean - (N_steps, ) returns the mean value of forces' norm in simulation cell along the ionic trajectory + max - (N_steps, ) returns the max value of forces' norm in simulation cell along the ionic trajectory + diff (bool, optional): if True returns absolute value of forces differences between i and i+1 steps. + If False returns just forces values at each step + + Returns: + + """ + if self.forces_hist is not None: + if mod == 'norm': + forces = np.linalg.norm(self.forces_hist, axis=2) + elif mod == 'mean': + forces = np.mean(np.linalg.norm(self.forces_hist, axis=2), axis=1) + elif mod == 'max': + forces = np.max(np.linalg.norm(self.forces_hist, axis=2), axis=1) + else: + raise ValueError(f'mod should be norm/mean/max. You set {mod}') + + if diff: + return np.abs(forces[1:] - forces[:-1]) + else: + return forces + else: + raise ValueError('Forces_hist is None') + + def get_displacements(self, + i: int | None = None, + j: int | None = None, + scalar: bool = True) -> (NDArray[Shape['Natoms, 3']] | + NDArray[Shape['Natoms, 1']] | + NDArray[Shape['Nsteps, Natoms, 3']] | + NDArray[Shape['Nsteps, Natoms, 1']]): + if self.coords_hist is not None and \ + self.lattice is not None and \ + self.coords_are_cartesian is not None: + + if isinstance(i, int) and isinstance(j, int): + + if self.coords_are_cartesian: + transform = np.linalg.inv(self.lattice) + r1 = np.matmul(self.coords_hist[i], transform) + r2 = np.matmul(self.coords_hist[j], transform) + else: + r1 = self.coords_hist[i] + r2 = self.coords_hist[j] + + R = r2 - r1 + R = (R + 0.5) % 1 - 0.5 + assert np.all(R >= - 0.5) and np.all(R <= 0.5) + + if scalar: + return np.linalg.norm(np.matmul(R, self.lattice), axis=1) + else: + return np.matmul(R, self.lattice) + + elif i is None or j is None: + if self.coords_are_cartesian: + transform = np.linalg.inv(self.lattice) + R = np.matmul(self.coords_hist, transform) + else: + R = self.coords_hist + R = np.diff(R, axis=0) + R = (R + 0.5) % 1 - 0.5 + + if scalar: + return np.linalg.norm(np.matmul(R, self.lattice), axis=2) + else: + return np.matmul(R, self.lattice) + + else: + raise ValueError('Method get_distance_matrix can only be called ' + 'if coords_hist, lattice and coords_are_cartesian are not None') diff --git a/electrochemistry/echem/core/structure.py b/electrochemistry/echem/core/structure.py new file mode 100644 index 0000000..ac6126d --- /dev/null +++ b/electrochemistry/echem/core/structure.py @@ -0,0 +1,321 @@ +from __future__ import annotations +import numpy as np +from typing import Iterable +from termcolor import colored +from nptyping import NDArray, Shape, Number + + +class Structure: + """ + Basic class for structure of unit/supercell. + Args: + lattice: 2D array that contains lattice vectors. Each row should correspond to a lattice vector. + E.g., [[5, 5, 0], [7, 4, 0], [0, 0, 25]]. + species: List of species on each site. Usually list of elements, e.g., ['Al', 'Al', 'O', 'H']. + coords: List of lists or np.ndarray (Nx3 dimension) that contains coords of each species. + coords_are_cartesian: True if coords are cartesian, False if coords are fractional + """ + def __init__(self, + lattice: NDArray[Shape[3, 3], Number] | list[list[float]], + species: list[str], + coords: NDArray[Shape['Natoms, 3'], Number] | list[list[float]], + coords_are_cartesian: bool = True): + + if len(species) != len(coords): + raise StructureError('Number of species and its coords must be the same') + + self.species = species + + if isinstance(lattice, np.ndarray): + self.lattice = lattice + else: + self.lattice = np.array(lattice) + + if isinstance(coords, np.ndarray): + self.coords = coords + else: + self.coords = np.array(coords) + + self.coords_are_cartesian = coords_are_cartesian + + def __repr__(self) -> str: + lines = ['\nLattice:'] + + width = len(str(int(np.max(self.lattice)))) + 6 + for axis in self.lattice: + lines.append(' '.join([f'{axis_coord:{width}.5f}' for axis_coord in axis])) + + width = len(str(int(np.max(self.coords)))) + 6 + + lines.append('\nSpecies:') + + unique, counts = np.unique(self.species, return_counts=True) + + if len(self.species) < 10: + lines.append(' '.join([s for s in self.species])) + for u, c in zip(unique, counts): + lines.append(f'{u}:\t{c}') + lines.append(f'\nCoords are cartesian: {self.coords_are_cartesian}') + lines.append('\nCoords:') + for coord in self.coords: + lines.append(' '.join([f'{c:{width}.5f}' for c in coord])) + else: + part_1 = ' '.join([s for s in self.species[:5]]) + part_2 = ' '.join([s for s in self.species[-5:]]) + lines.append(part_1 + ' ... ' + part_2) + for u, c in zip(unique, counts): + lines.append(f'{u}:\t{c}') + lines.append(f'\nCoords are cartesian: {self.coords_are_cartesian}') + lines.append('\nCoords:') + for coord in self.coords[:5]: + lines.append(' '.join([f'{c:{width}.5f}' for c in coord])) + lines.append('...') + for coord in self.coords[-5:]: + lines.append(' '.join([f'{c:{width}.5f}' for c in coord])) + + return '\n'.join(lines) + + def __eq__(self, other: Structure) -> bool: + assert isinstance(other, Structure), 'Other object be a Structure class' + if not self.coords_are_cartesian == other.coords_are_cartesian: + if self.coords_are_cartesian: + other.mod_coords_to_cartesian() + print(colored('Coords of other were modified into Cartesian', color='green')) + else: + other.mod_coords_to_direct() + print(colored('Coords of other were modified into Direct', color='green')) + return np.allclose(self.lattice, other.lattice, atol=1e-10, rtol=1e-10) and \ + (self.species == other.species) and \ + np.allclose(self.coords, other.coords, atol=1e-10, rtol=1e-10) + + @property + def natoms(self) -> int: + return len(self.species) + + @property + def natoms_by_type(self) -> dict[str: int]: + unique, counts = np.unique(self.species, return_counts=True) + return {i: j for i, j in zip(unique, counts)} + + def mod_add_atoms(self, coords, species) -> None: + """ + Adds atoms in the Structure + Args: + coords: List or np.ndarray (Nx3 dimension) that contains coords of each species + species: List of species on each site. Usually list of elements, e.g., ['Al', 'Al', 'O', 'H'] + """ + if not isinstance(coords, np.ndarray): + coords = np.array(coords) + self.coords = np.vstack((self.coords, coords)) + if isinstance(species, str): + self.species += [species] + else: + self.species += species + + def mod_delete_atoms(self, + ids: int | list[int]) -> None: + """ + Deletes selected atoms by ids + Args: + ids: sequence of atoms ids + """ + self.coords = np.delete(self.coords, ids, axis=0) + self.species = np.delete(self.species, ids) + + def mod_change_atoms(self, + ids: int | list[int], + coords: NDArray[Shape['Nids, 3'], Number] | None, + species: str | list[str] | None) -> None: + """ + Change selected atom by id + Args: + ids: List or int. First id is zero. + coords: None or np.array with new coords, e.g. np.array([1, 2, 4.6]) + species: None or str or List[str]. New types of changed atoms + + Returns: + + """ + if coords is not None: + self.coords[ids] = coords + if species is not None: + if isinstance(ids, Iterable): + for i, sp in zip(ids, species): + self.species[i] = sp + else: + self.species[ids] = species + + def mod_coords_to_cartesian(self) -> None | str: + """ + Converts species coordinates to Cartesian coordination system. + """ + if self.coords_are_cartesian is True: + return 'Coords are already cartesian' + else: + self.coords = np.matmul(self.coords, self.lattice) + self.coords_are_cartesian = True + + def mod_coords_to_direct(self) -> None | str: + """ + Converts species coordinates to Direct coordination system. + """ + if self.coords_are_cartesian is False: + return 'Coords are already direct' + else: + transform = np.linalg.inv(self.lattice) + self.coords = np.matmul(self.coords, transform) + self.coords_are_cartesian = False + + def mod_add_vector(self, + vector: NDArray[Shape['3'], Number], + cartesian: bool = True) -> None: + """ + Adds a vector to all atoms. + Args: + vector (np.ndarray): a vector which will be added to coordinates of all species + cartesian (bool): determine in which coordination system the vector defined. Cartesian=True means that + the vector is defined in Cartesian coordination system. Cartesian=False means that the vector is defined + in Direct coordination system. + """ + self.mod_coords_to_direct() + if cartesian: + transform = np.linalg.inv(self.lattice) + vector = np.matmul(vector, transform) + self.coords += vector + self.coords %= np.array([1, 1, 1]) + + def mod_propagate_unit_cell(self, a, b, c) -> None: + """Extend the unit cell by propagation on lattice vector direction. The resulted unit cell will be the size + of [a * lattice[0], b * lattice[1], c * lattice[2]]. All atoms will be replicated with accordance of new + unit cell size + Args: + a (int): the number of replicas in the directions of the first unit cell vector + b (int): the number of replicas in the directions of the second unit cell vector + c (int): the number of replicas in the directions of the third unit cell vector. + """ + if not (isinstance(a, int) and isinstance(b, int) and isinstance(c, int)): + raise ValueError(f'a, b and c must be integers. But a, b, c have types {type(a), type(b), type(c)}') + + if a * b * c > 1: + self.mod_coords_to_cartesian() + ref_coords = self.coords.copy() + ref_species = self.species.copy() + + for i in range(a): + for j in range(b): + for k in range(c): + if i != 0 or j != 0 or k != 0: + vector = np.sum(np.array([i, j, k]).reshape(-1, 1) * self.lattice, axis=0) + self.coords = np.vstack((self.coords, ref_coords + vector)) + self.species += ref_species + self.lattice = np.array([a, b, c]).reshape(-1, 1) * self.lattice + else: + raise ValueError(f'a, b and c must be positive. But {a=} {b=} {c=}') + + def get_vector(self, + id_1: int, + id_2: int, + unit: bool = True) -> NDArray[Shape['3'], Number]: + """ + Returns a vector (unit vector by default) which starts in the atom with id_1 and points to the atom with id_2 + Args: + id_1: id of the first atom (vector origin) + id_2: id of the second atom + unit: Defines whether the vector will be normed or not. Unit=True means that the vector norm will be equal 1 + Returns (np.ndarray): vector from atom with id_1 to atom with id_2 + """ + vector = self.coords[id_2] - self.coords[id_1] + if unit: + return vector / np.linalg.norm(vector) + else: + return vector + + def get_distance_matrix(self) -> NDArray[Shape['Natoms, Natoms, 3'], Number]: + """ + Returns distance matrix R, where R[i,j] is the vector from atom i to atom j. + + Returns: + np.ndarray (NxNx3 dimensions) which is a distance matrix in Cartesian coordination system + """ + self.mod_coords_to_direct() + r1 = np.broadcast_to(self.coords.reshape((self.natoms, 1, 3)), (self.natoms, self.natoms, 3)) + r2 = np.broadcast_to(self.coords.reshape((1, self.natoms, 3)), (self.natoms, self.natoms, 3)) + R = r2 - r1 + R = (R + 0.5) % 1 - 0.5 + assert np.all(R >= - 0.5) and np.all(R <= 0.5) + return np.matmul(R, self.lattice) + + def get_distance_matrix_scalar(self) -> NDArray[Shape['Natoms, Natoms'], Number]: + """ + Returns distance matrix R, where R[i, j] is the Euclidean norm of a vector from atom i to atom j. + + Returns: + np.ndarray (NxN dimensions) which is a distance matrix containing scalars + """ + R = self.get_distance_matrix() + return np.sqrt(np.sum(R * R, axis=2)) + + def get_filtered_ids(self, **kwargs): + """ + Returns np.ndarray that contains atom ids according to filter rules + Args: + species (str): Define which atom type will be selected. E.g. 'C H N' means select all C, H, and N atoms. + '!C' means select all atoms except C. + Returns: + np.ndarray contains ids of atoms according to selecting rules + """ + filter_mask = np.array([True for _ in range(self.natoms)], dtype=np.bool_) + + if 'species' in kwargs: + species = kwargs['species'].split() + species_select = [] + species_not_select = [] + for specie in species: + if '!' in specie: + species_not_select.append(specie.replace('!', '')) + else: + species_select.append(specie) + if len(species_select): + fm_local = np.array([False for _ in range(self.natoms)], dtype=np.bool_) + for specie in species_select: + fm_local += np.array([True if atom_name == specie else False for atom_name in self.species]) + filter_mask *= fm_local + if len(species_not_select): + fm_local = np.array([True for _ in range(self.natoms)], dtype=np.bool_) + for specie in species_not_select: + fm_local *= np.array([False if atom_name == specie else True for atom_name in self.species]) + filter_mask *= fm_local + + if 'x' in kwargs: + left, right = kwargs['x'] + fm_local = np.array([False for _ in range(self.natoms)], dtype=np.bool_) + for i, atom_coord in enumerate(self.coords): + if left < atom_coord[0] < right: + fm_local[i] = True + filter_mask *= fm_local + + if 'y' in kwargs: + left, right = kwargs['y'] + fm_local = np.array([False for _ in range(self.natoms)], dtype=np.bool_) + for i, atom_coord in enumerate(self.coords): + if left < atom_coord[1] < right: + fm_local[i] = True + filter_mask *= fm_local + + if 'z' in kwargs: + left, right = kwargs['z'] + fm_local = np.array([False for _ in range(self.natoms)], dtype=np.bool_) + for i, atom_coord in enumerate(self.coords): + if left < atom_coord[2] < right: + fm_local[i] = True + filter_mask *= fm_local + + return np.array(range(self.natoms))[filter_mask] + + +class StructureError(Exception): + """ + Exception class for Structure. + Raised when the structure has problems, e.g., atoms that are too close. + """ + pass diff --git a/electrochemistry/echem/core/thermal_properties.py b/electrochemistry/echem/core/thermal_properties.py new file mode 100644 index 0000000..f5fc432 --- /dev/null +++ b/electrochemistry/echem/core/thermal_properties.py @@ -0,0 +1,106 @@ +from __future__ import annotations +import numpy as np +from nptyping import NDArray, Shape, Number +import warnings + + +class ThermalProperties: + """ + Class for calculation thermal properties based on the calculated phonon spectra + + Args: + eigen_freq (np.ndarray [nkpts, nfreq]): The energies of phonon eigenfrequencies in eV + weights (np.ndarray [nkpts, ], optional): weights of k-points. The sum of weights should be equal to 1. + If weights are not provided, all k-points will be considered with equal weights (1 / nkpts). + """ + k_B_J = 1.380649e-23 # J/K + k_B_eV = 8.617333262e-5 # eV/K + hbar_J = 1.054571817e-34 # J*s + + def __init__(self, + eigen_freq: NDArray[Shape['Nkpts, Nfreq'], Number], + weights: NDArray[Shape['Nkpts'], Number] = None): + + if weights is None: + self.weights = np.ones(eigen_freq.shape[0]) / eigen_freq.shape[0] + else: + self.weights = weights + + if np.sum(eigen_freq < 0) > 0: + warnings.warn('\nThere is at least one imaginary frequency in given eigenfrequencies. ' + '\nAll imaginary frequencies will be dropped from any further calculations' + f'\nImaginary frequencies: {eigen_freq[eigen_freq < 0]}') + self.eigen_freq = np.maximum(0, eigen_freq) + + def get_Gibbs_ZPE(self) -> float: + r""" + Calculate Zero Point Energy + + .. math:: + E_{ZPE} = \sum_k weight(k) \sum_i \frac{hw_{i}(k)}{2} + + Returns: + ZPE in eV + """ + return np.sum(self.weights * self.eigen_freq) / 2 + + def get_enthalpy_vib(self, T) -> float: + r""" + Calculate the thermal term in vibrational energy + + .. math:: + E_{temp}(k) = \sum_i \left( \frac{hw_{i}(k)}{( \exp (hw_{i}(k) / k_B T) - 1)} \right) \\\\ + E_{temp} = \sum_k weight(k) \cdot E_{temp}(k) + + Args: + T: Temperature in K + Returns: + Thermal vibrational energy in eV + """ + k_B = 8.617333262145e-5 # Boltzmann's constant in eV/K + + return np.sum(np.nan_to_num(self.weights * self.eigen_freq / (np.exp(self.eigen_freq / (k_B * T)) - 1))) + + def get_TS_vib(self, T) -> float: + r""" + Calculate the vibrational entropy contribution + + .. math:: + S_{vib}(k) = \sum_i \left( \frac{hw_{i}(k)}{( \exp (hw_{i}(k) / k_B T) - 1)} - + k_B ln \left( 1 - \exp \left(- \frac{hw_i(k)}{k_B T} \right) \right) \right) \\\\ + T * S_{vib} = T \sum_k (weight_k S_{vib}(k)) + + Args: + T: Temperature in K + + Returns: + TS in eV + + """ + k_B = 8.617333262145e-5 # Boltzmann's constant in eV/K + second_term = - np.sum(self.weights * k_B * T * np.nan_to_num(np.log(1 - np.exp(- self.eigen_freq / (k_B * T))), + neginf=0)) + return self.get_enthalpy_vib(T) + second_term + + def get_Gibbs_vib(self, T: float) -> float: + return self.get_Gibbs_ZPE() + self.get_enthalpy_vib(T) - self.get_TS_vib(T) + + @classmethod + def get_Gibbs_trans(cls, + V: float, + mass: float, + T: float): + return - cls.k_B_eV * T * np.log(V * (mass * cls.k_B_J * T / (2 * np.pi * cls.hbar_J**2))**1.5) + + @classmethod + def get_Gibbs_rot(cls, + I: float | list[float] | NDArray[Shape['3'], Number], + sigma: int, + T: float): + if type(I) is float or len(I) == 1: + return - cls.k_B_eV * T * np.log(2 * I * cls.k_B_J * T / (sigma * cls.hbar_J ** 2)) + elif len(I) == 3: + return - cls.k_B_eV * T * np.log((2 * cls.k_B_J * T)**1.5 * (np.pi * I[0] * I[1] * I[2])**0.5 / + (sigma * cls.hbar_J**3)) + else: + raise ValueError(f'I should be either float or array with length of 3, however {len(I)=}') diff --git a/electrochemistry/echem/core/useful_funcs.py b/electrochemistry/echem/core/useful_funcs.py new file mode 100644 index 0000000..d2ca936 --- /dev/null +++ b/electrochemistry/echem/core/useful_funcs.py @@ -0,0 +1,24 @@ +import numpy as np +import subprocess + + +class ClassMethods: + def check_existence(self, variable): + """ + This function checks whether desires variable is not None + :param variable: desired variable + :return: nothing + """ + if getattr(self, variable) is None: + raise ValueError(f'{variable} is not defined') + + +def nearest_array_index(array, value): + return (np.abs(array - value)).argmin() + + +def shell(cmd) -> str: + ''' + Run shell command and return output as a string + ''' + return subprocess.check_output(cmd, shell=True) diff --git a/electrochemistry/echem/core/vasp_constant.py b/electrochemistry/echem/core/vasp_constant.py new file mode 100644 index 0000000..97bb36e --- /dev/null +++ b/electrochemistry/echem/core/vasp_constant.py @@ -0,0 +1,56 @@ +#!/usr/bin/env python +''' +Physical constants used in VASP +This file was downloaded from https://github.com/QijingZheng/VaspBandUnfolding 22.05.2019 +''' + +# Some important Parameters, to convert to a.u. +# - AUTOA = 1. a.u. in Angstroem +# - RYTOEV = 1 Ry in Ev +# - EVTOJ = 1 eV in Joule +# - AMTOKG = 1 atomic mass unit ("proton mass") in kg +# - BOLKEV = Boltzmanns constant in eV/K +# - BOLK = Boltzmanns constant in Joule/K + +AUTOA = 0.529177249 +RYTOEV = 13.605826 +CLIGHT = 137.037 # speed of light in a.u. +EVTOJ = 1.60217733E-19 +AMTOKG = 1.6605402E-27 +BOLKEV = 8.6173857E-5 +BOLK = BOLKEV * EVTOJ +EVTOKCAL = 23.06 + +# FELECT = (the electronic charge)/(4*pi*the permittivity of free space) +# in atomic units this is just e^2 +# EDEPS = electron charge divided by the permittivity of free space +# in atomic units this is just 4 pi e^2 +# HSQDTM = (plancks CONSTANT/(2*PI))**2/(2*ELECTRON MASS) +# +PI = 3.141592653589793238 +TPI = 2 * PI +CITPI = 1j * TPI +FELECT = 2 * AUTOA * RYTOEV +EDEPS = 4 * PI * 2 * RYTOEV * AUTOA +HSQDTM = RYTOEV * AUTOA * AUTOA + +# vector field A times momentum times e/ (2 m_e c) is an energy +# magnetic moments are supplied in Bohr magnetons +# e / (2 m_e c) A(r) p(r) = energy +# e / (2 m_e c) m_s x ( r - r_s) / (r-r_s)^3 hbar nabla = +# e^2 hbar^2 / (2 m_e^2 c^2) 1/ lenght^3 = energy +# conversion factor from magnetic moment to energy +# checked independently in SI by Gilles de Wijs + +MAGMOMTOENERGY = 1 / CLIGHT**2 * AUTOA**3 * RYTOEV + +# dimensionless number connecting input and output magnetic moments +# AUTOA e^2 (2 m_e c^2) +MOMTOMOM = AUTOA / CLIGHT / CLIGHT / 2 +AUTOA2 = AUTOA * AUTOA +AUTOA3 = AUTOA2 * AUTOA +AUTOA4 = AUTOA2 * AUTOA2 +AUTOA5 = AUTOA3 * AUTOA2 + +# dipole moment in atomic units to Debye +AUTDEBYE = 2.541746 diff --git a/electrochemistry/echem/core/vaspwfc_p3.py b/electrochemistry/echem/core/vaspwfc_p3.py new file mode 100644 index 0000000..6b194fe --- /dev/null +++ b/electrochemistry/echem/core/vaspwfc_p3.py @@ -0,0 +1,948 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +""" +This program was downloaded from https://github.com/QijingZheng/VaspBandUnfolding 22.05.2019 +We changed print calls (print x to print(x)) to run this program with python3 +In lines: 274 276 278 325 429 431 444 468 469 480 481 711 713 715 /2 changed to //2 +""" +import os +import numpy as np +from math import sqrt +from .vasp_constant import * +from multiprocessing import cpu_count +from scipy.fftpack import fftfreq, fftn, ifftn + +############################################################ +def save2vesta(phi=None, poscar='POSCAR', prefix='wfc', + lgam=False, lreal=False, ncol=10): + ''' + Save the real space pseudo-wavefunction as vesta format. + ''' + nx, ny, nz = phi.shape + try: + pos = open(poscar, 'r') + head = '' + for line in pos: + if line.strip(): + head += line + else: + break + head += '\n%5d%5d%5d\n' % (nx, ny, nz) + except: + raise IOError('Failed to open %s' % poscar) + + # Faster IO + nrow = phi.size // ncol + nrem = phi.size % ncol + fmt = "%16.8E" + + psi = phi.copy() + psi = psi.flatten(order='F') + psi_h = psi[:nrow * ncol].reshape((nrow, ncol)) + psi_r = psi[nrow * ncol:] + + with open(prefix + '_r.vasp', 'w') as out: + out.write(head) + out.write( + '\n'.join([''.join([fmt % xx for xx in row]) + for row in psi_h.real]) + ) + out.write("\n" + ''.join([fmt % xx for xx in psi_r.real])) + if not (lgam or lreal): + with open(prefix + '_i.vasp', 'w') as out: + out.write(head) + out.write( + '\n'.join([''.join([fmt % xx for xx in row]) + for row in psi_h.imag]) + ) + out.write("\n" + ''.join([fmt % xx for xx in psi_r.imag])) + +############################################################ + +class vaspwfc(object): + ''' + Class for processing VASP Pseudowavefunction stored in WAVECAR. This + program is motivated by PIESTA written by Ren Hao . + + The format of VASP WAVECAR, as shown in + http://www.andrew.cmu.edu/user/feenstra/wavetrans/ + is: + Record-length #spin components RTAG(a value specifying the precision) + #k-points #bands ENCUT(maximum energy for plane waves) + LatVec-A + LatVec-B + LatVec-C + Loop over spin + Loop over k-points + #plane waves, k vector + Loop over bands + band energy, band occupation + End loop over bands + Loop over bands + Loop over plane waves + Plane-wave coefficient + End loop over plane waves + End loop over bands + End loop over k-points + End loop over spin + ''' + + def __init__(self, fnm='WAVECAR', lsorbit=False, lgamma=False, + gamma_half='z', omp_num_threads=1): + ''' + Initialization. + ''' + + self._fname = fnm + # the directory containing the input file + self._dname = os.path.dirname(fnm) + if self._dname == '': + self._dname = '.' + + self._lsoc = lsorbit + self._lgam = lgamma + self._gam_half = gamma_half.lower() + + # It seems that some modules in scipy uses OPENMP, it is therefore + # desirable to set the OMP_NUM_THREADS to tune the parallization. + os.environ['OMP_NUM_THREADS'] = str(omp_num_threads) + + assert not (lsorbit and lgamma), 'The two settings conflict!' + assert self._gam_half == 'x' or self._gam_half == 'z', \ + 'Gamma_half must be "x" or "z"' + + try: + self._wfc = open(self._fname, 'rb') + except: + raise IOError('Failed to open %s' % self._fname) + + # read the basic information + self.readWFHeader() + # read the band information + self.readWFBand() + + if self._lsoc: + assert self._nspin == 1, "NSPIN = 1 for noncollinear version WAVECAR!" + + def set_omp_num_threads(self, nproc): + ''' + Set the OMP_NUM_THREADS envrionment variable + ''' + assert 1 <= nproc <= cpu_count() + + os.envrion['OMP_NUM_THREADS'] = str(nproc) + + def isSocWfc(self): + """ + Is the WAVECAR from an SOC calculation? + """ + return True if self._lsoc else False + + def isGammaWfc(self): + """ + Is the WAVECAR from an SOC calculation? + """ + return True if self._lgam else False + + def readWFHeader(self): + ''' + Read the system information from WAVECAR, which is written in the first + two record. + + rec1: recl, nspin, rtag + rec2: nkpts, nbands, encut, ((cell(i,j) i=1, 3), j=1, 3) + ''' + + # goto the start of the file and read the first record + self._wfc.seek(0) + self._recl, self._nspin, self._rtag = np.array( + np.fromfile(self._wfc, dtype=np.float, count=3), + dtype=int + ) + self._WFPrec = self.setWFPrec() + # the second record + self._wfc.seek(self._recl) + dump = np.fromfile(self._wfc, dtype=np.float, count=12) + + self._nkpts = int(dump[0]) # No. of k-points + self._nbands = int(dump[1]) # No. of bands + self._encut = dump[2] # Energy cutoff + self._Acell = dump[3:].reshape((3,3)) # real space supercell basis + self._Omega = np.linalg.det(self._Acell) # real space supercell volume + self._Bcell = np.linalg.inv(self._Acell).T # reciprocal space supercell volume + + # Minimum FFT grid size + Anorm = np.linalg.norm(self._Acell, axis=1) + CUTOF = np.ceil( + sqrt(self._encut / RYTOEV) / (TPI / (Anorm / AUTOA)) + ) + self._ngrid = np.array(2 * CUTOF + 1, dtype=int) + + def setWFPrec(self): + ''' + Set wavefunction coefficients precision: + TAG = 45200: single precision complex, np.complex64, or complex(qs) + TAG = 45210: double precision complex, np.complex128, or complex(q) + ''' + if self._rtag == 45200: + return np.complex64 + elif self._rtag == 45210: + return np.complex128 + elif self._rtag == 53300: + raise ValueError("VASP5 WAVECAR format, not implemented yet") + elif self._rtag == 53310: + raise ValueError("VASP5 WAVECAR format with double precision " + +"coefficients, not implemented yet") + else: + raise ValueError("Invalid TAG values: {}".format(self._rtag)) + + def readWFBand(self): + ''' + Extract KS energies and Fermi occupations from WAVECAR. + ''' + + self._nplws = np.zeros(self._nkpts, dtype=int) + self._kvecs = np.zeros((self._nkpts, 3), dtype=float) + self._bands = np.zeros((self._nspin, self._nkpts, self._nbands), dtype=float) + self._occs = np.zeros((self._nspin, self._nkpts, self._nbands), dtype=float) + + for ii in range(self._nspin): + for jj in range(self._nkpts): + rec = self.whereRec(ii+1, jj+1, 1) - 1 + self._wfc.seek(rec * self._recl) + dump = np.fromfile(self._wfc, dtype=np.float, count=4+3*self._nbands) + if ii == 0: + self._nplws[jj] = int(dump[0]) + self._kvecs[jj] = dump[1:4] + dump = dump[4:].reshape((-1, 3)) + self._bands[ii,jj,:] = dump[:,0] + self._occs[ii,jj,:] = dump[:,2] + + if self._nkpts > 1: + tmp = np.linalg.norm( + np.dot(np.diff(self._kvecs, axis=0), self._Bcell), axis=1) + self._kpath = np.concatenate(([0,], np.cumsum(tmp))) + else: + self._kpath = None + return self._kpath, self._bands + + def get_kpath(self, nkseg=None): + ''' + Construct k-point path, find out the k-path boundary if possible. + + nkseg is the number of k-points in each k-path segments. + ''' + + if nkseg is None: + if os.path.isfile(self._dname + "/KPOINTS"): + kfile = open(self._dname + "/KPOINTS").readlines() + if kfile[2][0].upper() == 'L': + nkseg = int(kfile[1].split()[0]) + else: + raise ValueError('Error reading number of k-points from KPOINTS') + assert nkseg > 0 + + nsec = self._nkpts // nkseg + + v = self._kvecs.copy() + for ii in range(nsec): + ki = ii * nkseg + kj = (ii + 1) * nkseg + v[ki:kj,:] -= v[ki] + + self._kpath = np.linalg.norm(np.dot(v, self._Bcell), axis=1) + for ii in range(1, nsec): + ki = ii * nkseg + kj = (ii + 1) * nkseg + self._kpath[ki:kj] += self._kpath[ki - 1] + + self._kbound = np.concatenate((self._kpath[0::nkseg], [self._kpath[-1],])) + + return self._kpath, self._kbound + + def gvectors(self, ikpt=1, force_Gamma=False, check_consistency=True): + ''' + Generate the G-vectors that satisfies the following relation + (G + k)**2 / 2 < ENCUT + ''' + assert 1 <= ikpt <= self._nkpts, 'Invalid kpoint index!' + + + kvec = self._kvecs[ikpt-1] + # fx, fy, fz = [fftfreq(n) * n for n in self._ngrid] + # fftfreq in scipy.fftpack is a little different with VASP frequencies + fx = [ii if ii < self._ngrid[0] // 2 + 1 else ii - self._ngrid[0] + for ii in range(self._ngrid[0])] + fy = [jj if jj < self._ngrid[1] // 2 + 1 else jj - self._ngrid[1] + for jj in range(self._ngrid[1])] + fz = [kk if kk < self._ngrid[2] // 2 + 1 else kk - self._ngrid[2] + for kk in range(self._ngrid[2])] + + # force_Gamma: consider gamma-only case regardless of the real setting + lgam = True if force_Gamma else self._lgam + if lgam: + # parallel gamma version of VASP WAVECAR exclude some planewave + # components, -DwNGZHalf + if self._gam_half == 'z': + kgrid = np.array([(fx[ii], fy[jj], fz[kk]) + for kk in range(self._ngrid[2]) + for jj in range(self._ngrid[1]) + for ii in range(self._ngrid[0]) + if ( + (fz[kk] > 0) or + (fz[kk] == 0 and fy[jj] > 0) or + (fz[kk] == 0 and fy[jj] == 0 and fx[ii] >= 0) + )], dtype=float) + else: + kgrid = np.array([(fx[ii], fy[jj], fz[kk]) + for kk in range(self._ngrid[2]) + for jj in range(self._ngrid[1]) + for ii in range(self._ngrid[0]) + if ( + (fx[ii] > 0) or + (fx[ii] == 0 and fy[jj] > 0) or + (fx[ii] == 0 and fy[jj] == 0 and fz[kk] >= 0) + )], dtype=float) + else: + kgrid = np.array([(fx[ii], fy[jj], fz[kk]) + for kk in range(self._ngrid[2]) + for jj in range(self._ngrid[1]) + for ii in range(self._ngrid[0])], dtype=float) + + # Kinetic_Energy = (G + k)**2 / 2 + # HSQDTM = hbar**2/(2*ELECTRON MASS) + KENERGY = HSQDTM * np.linalg.norm( + np.dot(kgrid + kvec[np.newaxis,:] , TPI*self._Bcell), axis=1 + )**2 + # find Gvectors where (G + k)**2 / 2 < ENCUT + Gvec = kgrid[np.where(KENERGY < self._encut)[0]] + + + # Check if the calculated number of planewaves and the one recorded in the + # WAVECAR are equal + if check_consistency: + if self._lsoc: + assert Gvec.shape[0] == self._nplws[ikpt - 1] // 2, \ + 'No. of planewaves not consistent for an SOC WAVECAR! %d %d %d' % \ + (Gvec.shape[0], self._nplws[ikpt -1], np.prod(self._ngrid)) + else: + assert Gvec.shape[0] == self._nplws[ikpt - 1], 'No. of planewaves not consistent! %d %d %d' % \ + (Gvec.shape[0], self._nplws[ikpt -1], np.prod(self._ngrid)) + + return np.asarray(Gvec, dtype=int) + + def save2vesta(self, phi=None, lreal=False, poscar='POSCAR', prefix='wfc', + ncol=10): + ''' + Save the real space pseudo-wavefunction as vesta format. + ''' + nx, ny, nz = phi.shape + try: + pos = open(poscar, 'r') + head = '' + for line in pos: + if line.strip(): + head += line + else: + break + head += '\n%5d%5d%5d\n' % (nx, ny, nz) + except: + raise IOError('Failed to open %s' % poscar) + + # Faster IO + nrow = phi.size // ncol + nrem = phi.size % ncol + fmt = "%16.8E" + + psi = phi.copy() + psi = psi.flatten(order='F') + psi_h = psi[:nrow * ncol].reshape((nrow, ncol)) + psi_r = psi[nrow * ncol:] + + with open(prefix + '_r.vasp', 'w') as out: + out.write(head) + out.write( + '\n'.join([''.join([fmt % xx for xx in row]) + for row in psi_h.real]) + ) + out.write("\n" + ''.join([fmt % xx for xx in psi_r.real])) + if not (self._lgam or lreal): + with open(prefix + '_i.vasp', 'w') as out: + out.write(head) + out.write( + '\n'.join([''.join([fmt % xx for xx in row]) + for row in psi_h.imag]) + ) + out.write("\n" + ''.join([fmt % xx for xx in psi_r.imag])) + + def wfc_r(self, ispin=1, ikpt=1, iband=1, + gvec=None, Cg=None, ngrid=None, + rescale=None, + norm=True): + ''' + Obtain the pseudo-wavefunction of the specified KS states in real space + by performing FT transform on the reciprocal space planewave + coefficients. The 3D FT grid size is determined by ngrid, which + defaults to self._ngrid if not given. Gvectors of the KS states is used + to put 1D planewave coefficients back to 3D grid. + + Inputs: + ispin : spin index of the desired KS states, starting from 1 + ikpt : k-point index of the desired KS states, starting from 1 + iband : band index of the desired KS states, starting from 1 + gvec : the G-vectors correspond to the plane-wave coefficients + Cg : the plane-wave coefficients. If None, read from WAVECAR + ngrid : the FFT grid size + norm : normalized Cg? + + The return wavefunctions are normalized in a way that + + \sum_{ijk} | \phi_{ijk} | ^ 2 = 1 + + ''' + self.checkIndex(ispin, ikpt, iband) + + if ngrid is None: + ngrid = self._ngrid.copy() * 2 + else: + ngrid = np.array(ngrid, dtype=int) + assert ngrid.shape == (3,) + assert np.alltrue(ngrid >= self._ngrid), \ + "Minium FT grid size: (%d, %d, %d)" % \ + (self._ngrid[0], self._ngrid[1], self._ngrid[2]) + + # The default normalization of np.fft.fftn has the direct transforms + # unscaled and the inverse transforms are scaled by 1/n. It is possible + # to obtain unitary transforms by setting the keyword argument norm to + # "ortho" (default is None) so that both direct and inverse transforms + # will be scaled by 1/\sqrt{n}. + + # default normalization factor so that + # \sum_{ijk} | \phi_{ijk} | ^ 2 = 1 + normFac = rescale if rescale is not None else np.sqrt(np.prod(ngrid)) + + if gvec is None: + gvec = self.gvectors(ikpt) + + if self._lgam: + if self._gam_half == 'z': + phi_k = np.zeros((ngrid[0], ngrid[1], ngrid[2]//2 + 1), dtype=np.complex128) + else: + phi_k = np.zeros((ngrid[0]//2 + 1, ngrid[1], ngrid[2]), dtype=np.complex128) + else: + phi_k = np.zeros(ngrid, dtype=np.complex128) + + + gvec %= ngrid[np.newaxis,:] + + if self._lsoc: + wfc_spinor = [] + if Cg: + dump = Cg + else: + dump = self.readBandCoeff(ispin, ikpt, iband, norm) + nplw = dump.shape[0] // 2 + + # spinor up + phi_k[gvec[:,0], gvec[:,1], gvec[:,2]] = dump[:nplw] + wfc_spinor.append(ifftn(phi_k) * normFac) + # spinor down + phi_k[:,:,:] = 0.0j + phi_k[gvec[:,0], gvec[:,1], gvec[:,2]] = dump[nplw:] + wfc_spinor.append(ifftn(phi_k) * normFac) + + del dump + return wfc_spinor + + else: + if Cg is not None: + phi_k[gvec[:,0], gvec[:,1], gvec[:,2]] = Cg + else: + phi_k[gvec[:,0], gvec[:,1], gvec[:,2]] = self.readBandCoeff(ispin, ikpt, iband, norm) + + if self._lgam: + # add some components that are excluded and perform c2r FFT + if self._gam_half == 'z': + for ii in range(ngrid[0]): + for jj in range(ngrid[1]): + fx = ii if ii < ngrid[0] // 2 + 1 else ii - ngrid[0] + fy = jj if jj < ngrid[1] // 2 + 1 else jj - ngrid[1] + if (fy > 0) or (fy == 0 and fx >= 0): + continue + phi_k[ii,jj,0] = phi_k[-ii,-jj,0].conjugate() + + phi_k /= np.sqrt(2.) + phi_k[0,0,0] *= np.sqrt(2.) + return np.fft.irfftn(phi_k, s=ngrid) * normFac + elif self._gam_half == 'x': + for jj in range(ngrid[1]): + for kk in range(ngrid[2]): + fy = jj if jj < ngrid[1] // 2 + 1 else jj - ngrid[1] + fz = kk if kk < ngrid[2] // 2 + 1 else kk - ngrid[2] + if (fy > 0) or (fy == 0 and fz >= 0): + continue + phi_k[0,jj,kk] = phi_k[0,-jj,-kk].conjugate() + + phi_k /= np.sqrt(2.) + phi_k[0,0,0] *= np.sqrt(2.) + phi_k = np.swapaxes(phi_k, 0, 2) + tmp = np.fft.irfftn(phi_k, s=(ngrid[2], ngrid[1], ngrid[0])) * normFac + return np.swapaxes(tmp, 0, 2) + else: + # perform complex2complex FFT + return ifftn(phi_k * normFac) + + def readBandCoeff(self, ispin=1, ikpt=1, iband=1, norm=False): + ''' + Read the planewave coefficients of specified KS states. + ''' + + self.checkIndex(ispin, ikpt, iband) + + rec = self.whereRec(ispin, ikpt, iband) + self._wfc.seek(rec * self._recl) + + nplw = self._nplws[ikpt - 1] + dump = np.fromfile(self._wfc, dtype=self._WFPrec, count=nplw) + + cg = np.asarray(dump, dtype=np.complex128) + if norm: + cg /= np.linalg.norm(cg) + return cg + + def whereRec(self, ispin=1, ikpt=1, iband=1): + ''' + Return the rec position for specified KS state. + ''' + + self.checkIndex(ispin, ikpt, iband) + + rec = 2 + (ispin - 1) * self._nkpts * (self._nbands + 1) + \ + (ikpt - 1) * (self._nbands + 1) + \ + iband + return rec + + def checkIndex(self, ispin, ikpt, iband): + ''' + Check if the index is valid! + ''' + assert 1 <= ispin <= self._nspin, 'Invalid spin index!' + assert 1 <= ikpt <= self._nkpts, 'Invalid kpoint index!' + assert 1 <= iband <= self._nbands, 'Invalid band index!' + + def TransitionDipoleMoment(self, ks_i, ks_j, norm=True, + realspace=False): + ''' + calculate Transition Dipole Moment (TDM) between two KS states. + + If "realspace = False", the TDM will be evaluated in momentum space + according to the formula in: + https://en.wikipedia.org/wiki/Transition_dipole_moment + + i⋅h + = -------------- ⋅ + m⋅(Eb - Ea) + + 2 ____ + h ╲ + = ------------- ⋅ ╲ Cai⋅Cbi⋅Gi + m⋅(Eb - Ea) ╱ + ╱ + ‾‾‾‾ + i + + Otherwise, the TDM will be evaluated in real space. + + Note: |psi_a> and |psi_b> should be bloch function with + the same k vector. + + The KS states ks_i (ks_j) is specified by list of index (ispin, ikpt, iband). + ''' + + ks_i = list(ks_i); ks_j = list(ks_j) + assert len(ks_i) == len(ks_j) == 3, 'Must be three indexes!' + assert ks_i[1] == ks_j[1], 'k-point of the two states differ!' + self.checkIndex(*ks_i) + self.checkIndex(*ks_j) + + # energy differences between the two states + E1 = self._bands[ks_i[0]-1, ks_i[1]-1, ks_i[2]-1] + E2 = self._bands[ks_j[0]-1, ks_j[1]-1, ks_j[2]-1] + dE = E2 - E1 + + if realspace: + fx = np.linspace(0, 1, self._ngrid[0], endpoint=False) + fy = np.linspace(0, 1, self._ngrid[1], endpoint=False) + fz = np.linspace(0, 1, self._ngrid[2], endpoint=False) + + Dx, Dy, Dz = np.meshgrid(fx, fy, fz, indexing='ij') + Rx, Ry, Rz = np.tensordot(self._Acell, [Dx, Dy, Dz], axes=[0,0]) + + fac = np.sqrt(np.prod(self._ngrid) / self._Omega) + phi_i = self.wfc_r(*ks_i, norm=True, ngrid=self._ngrid) + phi_j = self.wfc_r(*ks_j, norm=True, ngrid=self._ngrid) + + pij = phi_i.conjugate() * phi_j + tdm = np.array([ + np.sum(pij * Rx), + np.sum(pij * Ry), + np.sum(pij * Rz) + ]) + ovlap = pij.sum() + else: + # according to the above equation, G = 0 does NOT contribute to TDM. + gvec = np.dot(self.gvectors(ikpt=ks_i[1]), self._Bcell*TPI) + # planewave coefficients of the two states + phi_i = self.readBandCoeff(*ks_i, norm=norm) + phi_j = self.readBandCoeff(*ks_j, norm=norm) + + tmp1 = phi_i.conjugate() * phi_j + ovlap = np.sum(tmp1) + if self._lgam: + tmp2 = phi_i * phi_j.conjugate() + # according to the above equation, G = 0 does NOT contribute to TDM. + tdm = (np.sum(tmp1[:,np.newaxis] * gvec, axis=0) - + np.sum(tmp2[:,np.newaxis] * gvec, axis=0)) / 2. + else: + tdm = np.sum(tmp1[:,np.newaxis] * gvec, axis=0) + + tdm = 1j / (dE / (2*RYTOEV)) * tdm * AUTOA * AUTDEBYE + + return E1, E2, dE, ovlap, tdm + + def inverse_participation_ratio(self, norm=True): + ''' + Calculate Inverse Paticipation Ratio (IPR) from the wavefunction. IPR is + a measure of the localization of Kohn-Sham states. For a particular KS + state \phi_j, it is defined as + + \sum_n |\phi_j(n)|^4 + IPR(\phi_j) = ------------------------- + |\sum_n |\phi_j(n)|^2||^2 + + where n iters over the number of grid points. + ''' + + self.ipr = np.zeros((self._nspin, self._nkpts, self._nbands, 3)) + + for ispin in range(self._nspin): + for ikpt in range(self._nkpts): + for iband in range(self._nbands): + phi_j = self.wfc_r(ispin+1, ikpt+1, iband+1, + norm=norm) + phi_j_abs = np.abs(phi_j) + + print('Calculating IPR of #spin %4d, #kpt %4d, #band %4d' % (ispin+1, ikpt+1, iband+1)) + self.ipr[ispin, ikpt, iband, 0] = self._kpath[ikpt] if self._kpath is None else 0 + self.ipr[ispin, ikpt, iband, 1] = self._bands[ispin, ikpt, iband] + self.ipr[ispin, ikpt, iband, 2] = np.sum(phi_j_abs**4) / np.sum(phi_j_abs**2)**2 + + np.save('ipr.npy', self.ipr) + return self.ipr + + def elf(self, kptw, ngrid=None, warn=True): + ''' + Calculate the electron localization function (ELF) from WAVECAR. + + The following formula was extracted from VASP ELF.F: + _ + h^2 * 2 T.........kinetic energy + T = -2 --- Psi grad Psi T+TCORR...pos.definite kinetic energy + ^ 2 m TBOS......T of an ideal Bose-gas + ^ + I am not sure if we need to times 2 here, use 1 in this + script. + + _ (=infimum of T+TCORR) + 1 h^2 2 DH........T of hom.non-interact.e- - gas + TCORR= - --- grad rho (acc.to Fermi) + 2 2 m ELF.......electron-localization-function + _ 2 + 1 h^2 |grad rho| + TBOS = - --- ---------- D = T + TCORR - TBOS + 4 2 m rho + _ \ 1 + 3 h^2 2/3 5/3 =====> ELF = ------------ + DH = - --- (3 Pi^2) rho / D 2 + 5 2 m 1 + ( ---- ) + DH + + REF: + 1. Nature, 371, 683-686 (1994) + 2. Becke and Edgecombe, J. Chem. Phys., 92, 5397(1990) + 3. M. Kohout and A. Savin, Int. J. Quantum Chem., 60, 875-882(1996) + 4. http://www2.cpfs.mpg.de/ELF/index.php?content=06interpr.txt + ''' + + if warn: + print(""" + ################################################################### + If you are using VESTA to view the resulting ELF, please rename the + output file as ELFCAR, otherwise there will be some error in the + isosurface plot! + + When CHG*/PARCHG/*.vasp are read in to visualize isosurfaces and + sections, data values are divided by volume in the unit of bohr^3. + The unit of charge densities input by VESTA is, therefore, bohr^−3. + + For LOCPOT/ELFCAR files, volume data are kept intact. + + You can turn off this warning by setting "warn=False" in the "elf" + method. + ################################################################### + """) + + # the k-point weights + kptw = np.array(kptw, dtype=float) + assert kptw.shape == (self._nkpts,), "K-point weights must be provided \ + to calculate charge density!" + # normalization + kptw /= kptw.sum() + + if ngrid is None: + ngrid = self._ngrid * 2 + else: + ngrid = np.array(ngrid, dtype=int) + assert ngrid.shape == (3,) + assert np.alltrue(ngrid >= self._ngrid), \ + "Minium FT grid size: (%d, %d, %d)" % \ + (self._ngrid[0], self._ngrid[1], self._ngrid[2]) + + fx = [ii if ii < ngrid[0] // 2 + 1 else ii - ngrid[0] + for ii in range(ngrid[0])] + fy = [jj if jj < ngrid[1] // 2 + 1 else jj - ngrid[1] + for jj in range(ngrid[1])] + fz = [kk if kk < ngrid[2] // 2 + 1 else kk - ngrid[2] + for kk in range(ngrid[2])] + + # plane-waves: Reciprocal coordinate + # indexing = 'ij' so that outputs are of shape (ngrid[0], ngrid[1], ngrid[2]) + Dx, Dy, Dz = np.meshgrid(fx, fy, fz, indexing='ij') + # plane-waves: Cartesian coordinate + Gx, Gy, Gz = np.tensordot(self._Bcell * np.pi * 2, [Dx, Dy, Dz], axes=(0,0)) + # the norm squared of the G-vectors + G2 = Gx**2 + Gy**2 + Gz**2 + # k-points vectors in Cartesian coordinate + vkpts = np.dot(self._kvecs, self._Bcell * 2 * np.pi) + + # normalization factor so that + # \sum_{ijk} | \phi_{ijk} | ^ 2 * volume / Ngrid = 1 + normFac = np.sqrt(np.prod(ngrid) / self._Omega) + + # electron localization function + ElectronLocalizationFunction = [] + # Charge density + rho = np.zeros(ngrid, dtype=complex) + # Kinetic energy density + tau = np.zeros(ngrid, dtype=complex) + + for ispin in range(self._nspin): + # initialization + rho[...] = 0.0 + tau[...] = 0.0 + + for ikpt in range(self._nkpts): + + # plane-wave G-vectors + igvec = self.gvectors(ikpt+1) + # for gamma-only version, complete the missing -G vectors + if self._lgam: + tmp = np.array([-k for k in igvec[1:]], dtype=int) + igvec = np.vstack([igvec, tmp]) + # plane-wave G-vectors in Cartesian coordinate + rgvec = np.dot(igvec, self._Bcell * 2 * np.pi) + + k = vkpts[ikpt] # k + gk = rgvec + k[np.newaxis,:] # G + k + gk2 = np.linalg.norm(gk, axis=1)**2 # | G + k |^2 + + for iband in range(self._nbands): + # omit the empty bands + if self._occs[ispin, ikpt, iband] == 0.0: continue + + rspin = 2.0 if self._nspin == 1 else 1.0 + weight = rspin * kptw[ikpt] * self._occs[ispin, ikpt, iband] + + # if self._lgam: + # ######################################## + # # slower + # ######################################## + # # wavefunction in real space + # # VASP does NOT do normalization in elf.F + # phi_r = self.wfc_r(ispin=ispin+1, ikpt=ikpt+1, + # iband=iband+1, + # ngrid=ngrid, + # norm=False) * normFac + # # wavefunction in reciprocal space + # phi_q = np.fft.fftn(phi_r, norm='ortho') + # # grad^2 \phi in reciprocal space + # lap_phi_q = -gk2 * phi_q + # # grad^2 \phi in real space + # lap_phi_r = np.fft.ifftn(lap_phi_q, norm='ortho') + # else: + + ######################################## + # faster + ######################################## + # wavefunction in reciprocal space + # VASP does NOT do normalization in elf.F + phi_q = self.readBandCoeff(ispin=ispin+1, ikpt=ikpt+1, + iband=iband+1, + norm=False) + # pad the missing planewave coefficients for -G vectors + if self._lgam: + tmp = [x.conj() for x in phi_q[1:]] + phi_q = np.concatenate([phi_q, tmp]) + # Gamma only, divide a factor of sqrt(2.0) except for + # G=0 + phi_q /= np.sqrt(2.0) + phi_q[0] *= np.sqrt(2.0) + # wavefunction in real space + phi_r = self.wfc_r(ispin=ispin+1, ikpt=ikpt+1, + iband=iband+1, + ngrid=ngrid, + gvec=igvec, + Cg=phi_q, + norm=True) * normFac + # grad^2 \phi in reciprocal space + lap_phi_q = -gk2 * phi_q + # grad^2 \phi in real space + lap_phi_r = self.wfc_r(ispin=ispin+1, ikpt=ikpt+1, + iband=iband+1, + ngrid=ngrid, + gvec=igvec, + Cg=lap_phi_q) * normFac + + # \phi* grad^2 \phi in real space --> kinetic energy density + tau += -phi_r * lap_phi_r.conj() * weight + + # charge density in real space + rho += phi_r.conj() * phi_r * weight + + # charge density in reciprocal space + rho_q = np.fft.fftn(rho, norm='ortho') + + # grad^2 rho: laplacian of charge density + lap_rho_q = -G2 * rho_q + lap_rho_r = np.fft.ifftn(lap_rho_q, norm='ortho') + + # charge density gradient: grad rho + ######################################## + # wrong method for gradient using FFT + ######################################## + # grad_rho_x = np.fft.ifft(1j * Gx * np.fft.fft(rho, axis=0), axis=0) + # grad_rho_y = np.fft.ifft(1j * Gy * np.fft.fft(rho, axis=1), axis=1) + # grad_rho_z = np.fft.ifft(1j * Gz * np.fft.fft(rho, axis=2), axis=2) + + ######################################## + # correct method for gradient using FFT + ######################################## + grad_rho_x = np.fft.ifftn(1j * Gx * rho_q, norm='ortho') + grad_rho_y = np.fft.ifftn(1j * Gy * rho_q, norm='ortho') + grad_rho_z = np.fft.ifftn(1j * Gz * rho_q, norm='ortho') + + grad_rho_sq = np.abs(grad_rho_x)**2 \ + + np.abs(grad_rho_y)**2 \ + + np.abs(grad_rho_z)**2 + + rho = rho.real + tau = tau.real + lap_rho_r = lap_rho_r.real + + Cf = 3./5 * (3.0 * np.pi**2)**(2./3) + Dh = np.where(rho > 0.0, + Cf * rho**(5./3), + 0.0) + eps = 1E-8 / HSQDTM + Dh[Dh < eps] = eps + # D0 = T + TCORR - TBOS + D0 = tau + 0.5 * lap_rho_r - 0.25 * grad_rho_sq / rho + + ElectronLocalizationFunction.append(1. / (1. + (D0 / Dh)**2)) + + return ElectronLocalizationFunction + +############################################################ + +if __name__ == '__main__': + # xx = vaspwfc('wavecar') + # phi = xx.wfc_r(1, 30, 17, ngrid=(28, 28, 252)) + # xx.save2vesta(phi, poscar='POSCAR') + + # xx = vaspwfc('./gamma/WAVECAR') + # phi = xx.wfc_r(1, 1, 317, ngrid=(60, 108, 160), + # gamma=True) + # xx.save2vesta(phi, poscar='./gamma/POSCAR',gamma=True) + + # xx = vaspwfc('WAVECAR') + # dE, ovlap, tdm = xx.TransitionDipoleMoment([1,30,17], [1,30,18], norm=True) + # print dE, ovlap.real, np.abs(tdm)**2 + + # print xx._recl, xx._nspin, xx._rtag + # print xx._nkpts, xx._nbands, xx._encut + # print xx._Acell, xx._Bcell + # # print np.linalg.norm(xx._Acell, axis=1) + # print xx._ngrid + # print xx._bands[0,0,:] + # print xx._kvecs + # print xx._kpath + # b = xx.readBandCoeff(1,1,1) + # xx = np.savetxt('kaka.dat', xx.gvectors(2), fmt='%5d') + # gvec = xx.gvectors(1) + # gvec %= xx._ngrid[np.newaxis, :] + # print gvec + + # ngrid=(28, 28, 252) + # phi = xx.wfc_r(1, 30, 17, ngrid=(28, 28, 252)) + # header = open('POSCAR').read() + # with open('wave_real.vasp', 'w') as out: + # out.write(header) + # out.write('%5d%5d%5d\n' % (ngrid[0], ngrid[1], ngrid[2])) + # nwrite=0 + # for kk in range(ngrid[2]): + # for jj in range(ngrid[1]): + # for ii in range(ngrid[0]): + # nwrite += 1 + # out.write('%22.16f ' % phi.real[ii,jj,kk]) + # if nwrite % 10 == 0: + # out.write('\n') + # with open('wave_imag.vasp', 'w') as out: + # out.write(header) + # out.write('%5d%5d%5d\n' % (ngrid[0], ngrid[1], ngrid[2])) + # nwrite=0 + # for kk in range(ngrid[2]): + # for jj in range(ngrid[1]): + # for ii in range(ngrid[0]): + # nwrite += 1 + # out.write('%22.16f ' % phi.imag[ii,jj,kk]) + # if nwrite % 10 == 0: + # out.write('\n') + + # xx = vaspwfc('wave_tyz') + # ipr = xx.inverse_participation_ratio() + # print xx._nbands, xx._nkpts + # + # import matplotlib as mpl + # import matplotlib.pyplot as plt + # + # fig = plt.figure() + # ax = plt.subplot() + # + # ax.scatter(ipr[...,0], ipr[..., 1], s=ipr[..., 2] / ipr[..., 2].max() * 10, c=ipr[..., 2], + # cmap='jet_r') + # + # plt.show() + + wfc = vaspwfc('WAVECAR', lgamma=True, gamma_half='x') + # ngrid = [80, 140, 210] + phi = wfc.wfc_r(iband=190) + + rho = np.abs(phi)**2 + # rho2 = VaspChargeDensity('PARCHG.0158.ALLK').chg[0] + # rho /= rho.sum() + # rho2 /= rho2.sum() + # rho3 = rho - rho2 + + wfc.save2vesta(rho, lreal=True) + + pass diff --git a/electrochemistry/echem/eltransfer/GerischerMarkus.py b/electrochemistry/echem/eltransfer/GerischerMarkus.py new file mode 100644 index 0000000..1769307 --- /dev/null +++ b/electrochemistry/echem/eltransfer/GerischerMarkus.py @@ -0,0 +1,528 @@ +import numpy as np +import scipy.integrate as integrate +from scipy.optimize import minimize +import numbers +import typing +from tqdm import tqdm +from echem.core.useful_funcs import nearest_array_index, ClassMethods +E_F_SHE_VAC = -4.5 # Fermi Energy of Standard Hydrogen Electrode with respect to vacuum + + +class GM(ClassMethods): + """This class calculates the final Fermi and Redox species distributions according + to the Gerischer-Marcus formalism. + + Parameters: + ----------- + DOS: np.ndarray, optional + The values of DOS in 1D numpy array. If not specified values will be taken from saved data. + + E: np.ndarray, optional + The corresponding to the DOS energy mesh. If not specified values will be taken from saved data. + + efermi: np.ndarray. optional + System Fermi level. If not specified values will be taken from saved data. + + vacuum_lvl: np.ndarray, optional + System vacuum level. If not specified values will be taken from saved data. + """ + def __init__(self, path_to_data='Saved_data', DOS=None, E=None, efermi=None, vacuum_lvl=None): + # variables that might be defined through __init__ function + self.E = E + self.DOS = DOS + self.efermi = efermi + self.vacuum_lvl = vacuum_lvl + + # variables that should be defined through set_params function + self.C_EDL = None + self.T = None + self.l = None + self.sheet_area = None + + # variables that will be created during calculations + self.sigma_Q_arr = None + + # variable that define numerical parameters of quantum charge calculation + self.__SIGMA_0 = 0.5 + self.__SIGMA_ACCURACY = 1e-3 + self.__SIGMA_RANGE = 4 + + if DOS is None: + try: + self.DOS = np.load(path_to_data + '/DOS.npy') + except OSError: + print('File DOS.npy does not exist') + + if E is None: + try: + self.E = np.load(path_to_data + '/E.npy') + except OSError: + print('File E_DOS.npy does not exist') + + if efermi is None: + try: + self.efermi = np.load(path_to_data + '/efermi.npy') + except OSError: + print('File efermi.npy does not exist') + + if vacuum_lvl is None: + try: + self.vacuum_lvl = np.load(path_to_data + '/vacuum_lvl.npy') + except OSError: + print('File vacuum_lvl.npy does not exist') + + def set_params(self, C_EDL, T, l, sheet_area): + """Sets parameters of calculation + + Parameters: + ---------- + C_EDL: float, str + float: Capacitance of electric double layer (microF/cm^2) + str: 'Q' calculating in the Quantum Capacitance Dominating limit (C_Q << C_EDL) + str: 'Cl' calculating in the Classical limit (C_Q >> C_EDL) + + T: int, float + Temperature. It is used in computing Fermi function and distribution function of redox system states + + l: float + Reorganization energy in eV + """ + self.C_EDL = C_EDL + self.T = T + self.l = l + + self.sheet_area = sheet_area + + def set_params_advance(self, SIGMA_0=0.5, ACCURACY_SIGMA=1e-3, SIGMA_RANGE=4): + """ + Sets numerical parameters that are used in quantum charge density calculations. Delete cashed + results of charge calculations. + Args: + SIGMA_0: float, optional + Initial guess for charge at equilibrium + ACCURACY_SIGMA: float, optional + Accuracy of charge calculation + SIGMA_RANGE: float, optional + It defines the minimum and maximum calculated charge + """ + self.__SIGMA_0 = SIGMA_0 + self.__SIGMA_ACCURACY = ACCURACY_SIGMA + self.__SIGMA_RANGE = SIGMA_RANGE + self.sigma_Q_arr = None + + @staticmethod + def fermi_func(E, T): + """ + Calculates Fermi-Dirac Distribution + Args: + E: Energies + T: Temperature in K + """ + k = 8.617e-5 # eV/K + return 1 / (1 + np.exp(E / (k * T))) + + @staticmethod + def W_ox(E, T, l): + """ + Distribution of oxidized states + Args: + E (np.array): Energies + T (float): Temperature + l (float): Reorganization energy + """ + k = 8.617e-5 # eV/K + W_0 = (1 / np.sqrt(4 * k * T * l)) + return W_0 * np.exp(- (E - l) ** 2 / (4 * k * T * l)) + + @staticmethod + def W_red(E, T, l): + """ + Distribution of reduced states + Args: + E (np.array): Energies + T (float): Temperature + l (float): Reorganization energy + """ + k = 8.617e-5 # eV/K + W_0 = (1 / np.sqrt(4 * k * T * l)) + return W_0 * np.exp(- (E + l) ** 2 / (4 * k * T * l)) + + def compute_C_quantum(self, dE_Q_arr): + """ + Calculates differential quantum capacitance + Q = e * int{DOS(E) * [f(E) - f(E + deltaE)] dE} + C_Q = - dQ/d(deltaE) = - (e / (4*k*T)) * int{DOS(E) * sech^2[(E+deltaE)/(2*k*T)] dE} + Args: + dE_Q_arr (np.array, float): Energy shift at which C_Q is calculated + Returns: + Quantum capacitance in accordance with energy displacement(s) + TODO check constants + """ + self.check_existence('T') + self.check_existence('sheet_area') + + k = 8.617e-5 # eV/K + + elementary_charge = 1.6e-19 # C + k_1 = 1.38e-23 # J/K + const = (1e6 * elementary_charge ** 2) / (4 * k_1 * self.sheet_area) # micro F / cm^2 + + if isinstance(dE_Q_arr, typing.Iterable): + + C_q_arr = np.zeros_like(dE_Q_arr) + + for i, dE_Q in enumerate(dE_Q_arr): + E_2 = self.E - dE_Q # energy range for cosh function + cosh = np.cosh(E_2 / (2 * k * self.T)) + integrand = (self.DOS / cosh) / cosh + C_q = (const / self.T) * integrate.simps(integrand, self.E) + C_q_arr[i] = C_q + + return C_q_arr + + def compute_C_total(self, E_diff_arr, add_info=False): + + sigma_arr = np.zeros_like(E_diff_arr) + for i, E_diff in tqdm(enumerate(E_diff_arr), total=len(E_diff_arr)): + sigma_arr[i] = self.compute_sigma(E_diff, sigma_0=sigma_arr[i-1]) + + C_tot_arr = np.zeros_like(E_diff_arr) + C_Q_arr = np.zeros_like(E_diff_arr) + + for i, (E_diff, sigma) in enumerate(zip(E_diff_arr, sigma_arr)): + ind = nearest_array_index(self.sigma_Q_arr, sigma) + E_step = self.__SIGMA_ACCURACY + E_start = - self.__SIGMA_RANGE + dE_Q = E_start + E_step * ind + C_Q = self.compute_C_quantum([dE_Q]) + C_Q_arr[i] = C_Q[0] + C_tot = C_Q * self.C_EDL / (C_Q + self.C_EDL) + C_tot_arr[i] = C_tot + + if add_info is False: + return C_tot_arr + else: + return C_tot_arr, C_Q_arr, sigma_arr + + def compute_sigma_EDL(self, dE_EDL): + """ + Calculates charge corresponding to the potential drop of -dE_EDL/|e|. + Takes into account integral capacitance C_EDL + Args: + dE_EDL (float, np.array): Electron energy shift due to potential drop + Returns: + Charge or Sequence of charges + """ + self.check_existence('C_EDL') + return - self.C_EDL * dE_EDL + + def compute_sigma_quantum(self, dE_Q_arr): + """ + Computes surface charge density induced by depletion or excess of electrons + + Parameters: + ---------- + dE_Q_arr: np.ndarray, float + Shift in Fermi level due to quantum capacitance + + Returns: + ------- + sigmas: np.ndarray, float + Computed values (or one value) of surface charge densities + """ + + self.check_existence('T') + self.check_existence('sheet_area') + + elementary_charge = 1.6e-13 # micro coulomb + + if isinstance(dE_Q_arr, typing.Iterable): + y_fermi = self.fermi_func(self.E, self.T) + + sigmas = [] + + for dE_Q in dE_Q_arr: + E_2 = self.E - dE_Q # energy range for shifted Fermi_Dirac function + y_fermi_shifted = self.fermi_func(E_2, self.T) + integrand = self.DOS * (y_fermi - y_fermi_shifted) + sigma = (elementary_charge / self.sheet_area) * integrate.simps(integrand, self.E) + sigmas.append(sigma) + + return sigmas + + elif isinstance(dE_Q_arr, numbers.Real): + y_fermi = self.fermi_func(self.E, self.T) + + E_2 = self.E - dE_Q_arr # energy range for shifted Fermi_Dirac function + y_fermi_shifted = self.fermi_func(E_2, self.T) + integrand = self.DOS * (y_fermi - y_fermi_shifted) + sigma = (elementary_charge / self.sheet_area) * integrate.simps(integrand, self.E) + + return sigma + else: + raise TypeError(f'Invalid type of dE_Q_arr: {type(dE_Q_arr)}') + + def compute_sigma(self, E_diff, sigma_0=None): + + def error_E_diff(sigma, E_diff, sigma_Q_arr): + ind = nearest_array_index(sigma_Q_arr, sigma) + dE_Q = E_start + E_step * ind + dE_EDL = - sigma / self.C_EDL + dE_total = dE_Q + dE_EDL + + return (dE_total - E_diff) ** 2 + + for var in ['T', 'l', 'C_EDL']: + self.check_existence(var) + + E_step = self.__SIGMA_ACCURACY + E_start = - self.__SIGMA_RANGE + if sigma_0 is None: + sigma_0 = self.__SIGMA_0 + # check if we've already calculated sigma_Q_arr in another run + if self.sigma_Q_arr is None: + E_range = np.arange(E_start, -E_start, E_step) + sigma_Q_arr = self.compute_sigma_quantum(E_range) + self.sigma_Q_arr = sigma_Q_arr + else: + sigma_Q_arr = self.sigma_Q_arr + + result = minimize(error_E_diff, np.array([sigma_0]), args=(E_diff, sigma_Q_arr)) + sigma = result.x[0] + + return sigma + + def compute_distributions(self, V_std, overpot=0, reverse=False, add_info=False): + """Computes Fermi-Dirac and Redox species distributions according to Gerischer-Markus formalism + with Quantum Capacitance + + Parameters: + ---------- + V_std: float + Standard potential (vs SHE) of a redox couple (Volts) + overpot: float, optional + Overpotential (Volts). It shifts the electrode Fermi energy to -|e|*overpot + reverse: bool, optional + If reverse is False the process of electron transfer from electrode to the oxidized state of the + redox species is considered and vice versa + add_info: bool, optional + If False the func returns Fermi-Dirac and Redox species distributions + If True additionally returns dE_Q (Fermi energy shift due to the quantum capacitance), + sigma (surface charge) and E_diff (the whole energy shift with respect to the original Fermi level) + + Returns: + ------- + y_fermi: np.array + Fermi-Dirac distribution + y_redox: np.array + Redox species distributions + dE_Q: np.array, optional (if add_info == True) + Total shift of the Fermi energy due to the Quantum Capacitance + sigma: np.array, optional (if add_info == True) + surface charge in microF/cm^2 + E_F_redox: np.array, optional (if add_info == True) + The sum of two energy displacement of the electrode due to the difference in Fermi level of Redox couple + and the electrode and overpotential. It splits into dE_Q and dE_EDL + """ + + E_F_redox = E_F_SHE_VAC - self.efermi - V_std + self.vacuum_lvl - overpot + sigma = self.compute_sigma(E_F_redox) + + ind = nearest_array_index(self.sigma_Q_arr, sigma) + E_step = self.__SIGMA_ACCURACY + E_start = - self.__SIGMA_RANGE + dE_Q = E_start + E_step * ind + + E_fermi = self.E - dE_Q + E_DOS_redox = self.E - dE_Q - overpot + + if reverse: + y_fermi = 1 - self.fermi_func(E_fermi, self.T) + y_redox = self.W_red(E_DOS_redox, self.T, self.l) + else: + y_fermi = self.fermi_func(E_fermi, self.T) + y_redox = self.W_ox(E_DOS_redox, self.T, self.l) + + if not add_info: + return y_fermi, y_redox + else: + return y_fermi, y_redox, dE_Q, sigma, E_F_redox + + def compute_k_HET(self, V_std_pot_arr, overpot_arr, reverse=False, add_info=False): + """Computes integral k_HET using Gerischer-Markus formalism with quantum capacitance + + Parameters: + ---------- + V_std_pot_arr: float, np.ndarray + A range of varying a standard potential + overpot_arr: float, np.ndarray + A range of varying an overpotential + reverse: bool, optional + if reverse is False the process of electron transfer from electrode to the oxidized state of the + redox mediator is considered and vice versa + + Returns: + ------- + k_HET: np.array + Calculated heterogeneous electron transfer rate constant according to Gerischer-Marcus model with quantum + capacitance + dE_Q_arr: np.ndarray, optional (if add_info == True) + Total shift of the Fermi energy due to the Quantum Capacitance for all calculated redox potentials or + overpotentials + sigma_arr: np.ndarray, optional (if add_info == True) + surface charge in microF/cm^2 for all calculated redox potentials or overpotentials + E_F_redox_arr: np.ndarray, optional (if add_info == True) + The sum of two energy displacement of the electrode due to the difference in Fermi level of Redox couple + and the electrode and overpotential. It splits into dE_Q and dE_EDL. For all calculated redox potentials + or overpotentials + y_fermi_arr: 2D np.ndarray, optional (if add_info == True) + Fermi-Dirac distribution for all calculated redox potentials or overpotentials + y_redox_arr: 2D np.ndarray, optional (if add_info == True) + Redox species distributions for all calculated redox potentials or overpotentials + """ + + if isinstance(self.C_EDL, numbers.Real): + if isinstance(V_std_pot_arr, typing.Iterable) and isinstance(overpot_arr, numbers.Real): + k_HET = np.zeros_like(V_std_pot_arr) + if not add_info: + for i, V_std in tqdm(enumerate(V_std_pot_arr), total=len(V_std_pot_arr)): + y_fermi, y_redox = self.compute_distributions(V_std, reverse=reverse, overpot=overpot_arr) + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) / self.sheet_area + return k_HET + else: + dE_Q_arr = np.zeros_like(V_std_pot_arr) + sigma_arr = np.zeros_like(V_std_pot_arr) + E_F_redox_arr = np.zeros_like(V_std_pot_arr) + y_fermi_arr = np.zeros((len(V_std_pot_arr), len(self.E))) + y_redox_arr = np.zeros((len(V_std_pot_arr), len(self.E))) + for i, V_std in tqdm(enumerate(V_std_pot_arr), total=len(V_std_pot_arr)): + y_fermi, y_redox, dE_Q, sigma, E_F_redox = self.compute_distributions(V_std, reverse=reverse, + overpot=overpot_arr, + add_info=add_info) + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) / self.sheet_area + dE_Q_arr[i] = dE_Q + sigma_arr[i] = sigma + E_F_redox_arr[i] = E_F_redox + y_fermi_arr[i] = y_fermi + y_redox_arr[i] = y_redox + return k_HET, dE_Q_arr, sigma_arr, E_F_redox_arr, y_fermi_arr, y_redox_arr + + elif isinstance(overpot_arr, typing.Iterable) and isinstance(V_std_pot_arr, numbers.Real): + k_HET = np.zeros_like(overpot_arr) + if not add_info: + for i, overpot in tqdm(enumerate(overpot_arr), total=len(overpot_arr)): + y_fermi, y_redox = self.compute_distributions(V_std_pot_arr, reverse=reverse, overpot=overpot) + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) / self.sheet_area + + return k_HET + else: + dE_Q_arr = np.zeros_like(overpot_arr) + sigma_arr = np.zeros_like(overpot_arr) + E_F_redox_arr = np.zeros_like(overpot_arr) + y_fermi_arr = np.zeros((len(overpot_arr), len(self.E))) + y_redox_arr = np.zeros((len(overpot_arr), len(self.E))) + for i, overpot in tqdm(enumerate(overpot_arr), total=len(overpot_arr)): + y_fermi, y_redox, dE_Q, sigma, E_F_redox = self.compute_distributions(V_std_pot_arr, + reverse=reverse, + overpot=overpot, + add_info=add_info) + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) / self.sheet_area + dE_Q_arr[i] = dE_Q + sigma_arr[i] = sigma + E_F_redox_arr[i] = E_F_redox + y_fermi_arr[i] = y_fermi + y_redox_arr[i] = y_redox + return k_HET, dE_Q_arr, sigma_arr, E_F_redox_arr, y_fermi_arr, y_redox_arr + + else: + raise ValueError('One and only one type of V_std_pot_arr and overpot arr must be Sequence. The other \ + must be a Real number') + + elif self.C_EDL == 'Cl': + if isinstance(V_std_pot_arr, typing.Iterable) and isinstance(overpot_arr, numbers.Real): + E_fermi = self.E + E_DOS_redox = self.E - overpot_arr + + if reverse: + y_fermi = 1 - self.fermi_func(E_fermi, self.T) + y_redox = self.W_red(E_DOS_redox, self.T, self.l) + else: + y_fermi = self.fermi_func(E_fermi, self.T) + y_redox = self.W_ox(E_DOS_redox, self.T, self.l) + + integrand = self.DOS * y_fermi * y_redox + k_HET = np.ones_like(V_std_pot_arr) * integrate.simps(integrand, self.E) + + return k_HET + + elif isinstance(overpot_arr, typing.Sequence) and isinstance(V_std_pot_arr, numbers.Real): + k_HET = np.zeros_like(overpot_arr) + + for i, overpot in tqdm(enumerate(overpot_arr), total=len(overpot_arr)): + E_fermi = self.E + E_DOS_redox = self.E - overpot + + if reverse: + y_fermi = 1 - self.fermi_func(E_fermi, self.T) + y_redox = self.W_red(E_DOS_redox, self.T, self.l) + else: + y_fermi = self.fermi_func(E_fermi, self.T) + y_redox = self.W_ox(E_DOS_redox, self.T, self.l) + + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) + + return k_HET + + else: + raise ValueError('One and only one type of V_std_pot_arr and overpot arr must be Sequence. The other \ + must be Real number') + + elif self.C_EDL == 'Q': + if isinstance(V_std_pot_arr, typing.Iterable) and isinstance(overpot_arr, numbers.Real): + k_HET = np.zeros_like(V_std_pot_arr) + + for i, V_std in tqdm(enumerate(V_std_pot_arr), total=len(V_std_pot_arr)): + E_F_redox = E_F_SHE_VAC - self.efermi - V_std + self.vacuum_lvl + E_DOS_redox = self.E - E_F_redox + E_fermi = E_DOS_redox - overpot_arr + + if reverse: + y_fermi = 1 - self.fermi_func(E_fermi, self.T) + y_redox = self.W_red(E_DOS_redox, self.T, self.l) + else: + y_fermi = self.fermi_func(E_fermi, self.T) + y_redox = self.W_ox(E_DOS_redox, self.T, self.l) + + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) + + return k_HET + + elif isinstance(overpot_arr, typing.Iterable) and isinstance(V_std_pot_arr, numbers.Real): + k_HET = np.zeros_like(overpot_arr) + + for i, overpot in tqdm(enumerate(overpot_arr), total=len(overpot_arr)): + E_F_redox = E_F_SHE_VAC - self.efermi - V_std_pot_arr + self.vacuum_lvl - overpot + E_fermi = self.E - E_F_redox + E_DOS_redox = self.E - E_F_redox - overpot + + if reverse: + y_fermi = 1 - self.fermi_func(E_fermi, self.T) + y_redox = self.W_red(E_DOS_redox, self.T, self.l) + else: + y_fermi = self.fermi_func(E_fermi, self.T) + y_redox = self.W_ox(E_DOS_redox, self.T, self.l) + + integrand = self.DOS * y_fermi * y_redox + k_HET[i] = integrate.simps(integrand, self.E) + + return k_HET + + else: + raise ValueError('One and only one type of V_std_pot_arr and overpot arr must be Sequence. The other \ + must be Real number') diff --git a/electrochemistry/echem/eltransfer/__init__.py b/electrochemistry/echem/eltransfer/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/electrochemistry/echem/eltransfer/kHET_spatial.py b/electrochemistry/echem/eltransfer/kHET_spatial.py new file mode 100644 index 0000000..16e1fd6 --- /dev/null +++ b/electrochemistry/echem/eltransfer/kHET_spatial.py @@ -0,0 +1,514 @@ +import numpy as np +from . import tip_types +from .GerischerMarkus import GM +import matplotlib.pyplot as plt +from scipy.interpolate import griddata +from mpl_toolkits.axes_grid1 import make_axes_locatable +from pymatgen.io.vasp import Procar +from echem.core import constants +from echem.io_data import vasp + + +class kHET: + """ + This class calculates heterogeneous electron transfer rate constant with spatial resolution + """ + # TODO update tips types + + AVAILABLE_TIPS_TYPES = ['oxygen', 'IrCl6', 'RuNH3_6', 'RuNH3_6_NNN_plane', 'RuNH3_6_perpendicular', + 'oxygen_parallel_x', 'oxygen_parallel_y'] + + def __init__(self, working_folder=''): + if working_folder == '': + working_folder = '.' + # TODO think about better than get class objects for outcar and poscar info + self.outcar = vasp.Outcar.from_file(working_folder + '/OUTCAR') + self.poscar = vasp.Poscar.from_file(working_folder + '/POSCAR') + self.procar = Procar(working_folder + '/PROCAR') + self.working_folder = working_folder + self.path_to_data = working_folder + '/Saved_data' + self.wavecar = None + + self.C_EDL = None + self.T = None + self.lambda_ = None + self.sheet_area = None + self.V_std = None + self.overpot = None + self.dE_Q = None + self.kb_array = None + self.E = None + + def set_parameters(self, T, lambda_, overpot=0, V_std=None, C_EDL=None, dE_Q=None, linear_constant=26, threshold_value=1e-5, shifted_DOS='all'): + """ + :param C_EDL: float + Capacitance of electric double layer (microF/cm^2) + :param T: int, float + Temperature. It is used in computing Fermi function and distribution function of redox system states + :param lambda_: float + Reorganization energy in eV + :param V_std: float + Standart potential of the redox couple (Volts) + :param overpot: float + Overpotential (Volts). It shifts the electrode Fermi energy to -|e|*overpot + :return: + """ + #TODO check get_DOS parameters + self.E, DOS = self.outcar.get_DOS(zero_at_fermi=True, smearing='Gaussian', sigma=0.1, dE = 0.01) + self.T = T + self.lambda_ = lambda_ + self.overpot = overpot + self.sheet_area = self._get_sheet_area() # Area of investigated surface(XY) in cm^2 + self.linear_constant = linear_constant + if V_std == None or C_EDL == None: + if dE_Q == None: + raise ValueError ("Set either V_std and C_EDL or dE_Q parameter") + else: + self.dE_Q = dE_Q + else: + self.V_std = V_std + self.C_EDL = C_EDL + self.dE_Q = self._calculate_dE_Q() + if shifted_DOS == 'all': + self.are_frozen_states = False + self.kb_array = self._get_kb_array(threshold_value) + else: + self.are_frozen_states = True + self.kb_array = self._get_kb_array(threshold_value, shifted_DOS) + if self.kb_array == []: + print('Error! kb_array is empty. Try to decrease threshold_value') + + def load_wavecar(self): + self.wavecar = vasp.Wavecar.from_file(self.working_folder + '/WAVECAR', self.kb_array) + + def plot_distributions(self): + #TODO make it + pass + + def _get_atom_localization(self, kpoint, band, target_atom_types): + for key in self.procar.data.keys(): + procar_data = self.procar.data[key] + list_of_ions = [] + atomnames = self.poscar.structure.species + orbital_names = self.procar.orbitals + for i, name in enumerate(atomnames): + if name in target_atom_types: + list_of_ions.append(i) + list_of_orbitals = [i for i in range(len(orbital_names))] + + localization = 0 + for ion in list_of_ions: + for orb in list_of_orbitals: + localization += procar_data[kpoint - 1][band - 1][ion][orb] + return localization + + def _get_kb_array(self, threshold_value, shifted_DOS='all', threshold_for_localization_to_be_shifted=0.4): + if shifted_DOS=='all': + fermi_distribution = GM.fermi_func(self.E - self.dE_Q, self.T) + W_ox = GM.W_ox(self.E - self.dE_Q - self.overpot, self.T, self.lambda_) + E_satisfy_mask = W_ox * fermi_distribution > np.max(W_ox) * np.max(fermi_distribution) * threshold_value + list_of_E_indices = [i for i, E in enumerate(E_satisfy_mask) if E] + min_E_ind = min(list_of_E_indices) + max_E_ind = max(list_of_E_indices) + Erange = [self.E[min_E_ind], self.E[max_E_ind]] + + kb_array = [] + for band in range(1, self.outcar.nbands + 1): + for kpoint in range(1, self.outcar.nkpts + 1): + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + if energy >= Erange[0] and energy < Erange[1]: + kb_array.append([kpoint, band]) + else: + fermi_distribution_shifted = GM.fermi_func(self.E - self.dE_Q, self.T) + W_ox_shifted = GM.W_ox(self.E - self.dE_Q - self.overpot, self.T, self.lambda_) + E_satisfy_mask_shifted = W_ox_shifted * fermi_distribution_shifted > np.max(W_ox_shifted) * np.max( + fermi_distribution_shifted) * threshold_value + list_of_E_indices_shifted = [i for i, E in enumerate(E_satisfy_mask_shifted) if E] + min_E_ind_shifted = min(list_of_E_indices_shifted) + max_E_ind_shifted = max(list_of_E_indices_shifted) + Erange_shifted = [self.E[min_E_ind_shifted], self.E[max_E_ind_shifted]] + + fermi_distribution_frozen = GM.fermi_func(self.E - 0, self.T) + W_ox_frozen = GM.W_ox(self.E - 0 - self.overpot, self.T, self.lambda_) + E_satisfy_mask_frozen = W_ox_frozen * fermi_distribution_frozen > np.max(W_ox_frozen) * np.max( + fermi_distribution_frozen) * threshold_value + list_of_E_indices_frozen = [i for i, E in enumerate(E_satisfy_mask_frozen) if E] + min_E_ind_frozen = min(list_of_E_indices_frozen) + max_E_ind_frozen = max(list_of_E_indices_frozen) + Erange_frozen = [self.E[min_E_ind_frozen], self.E[max_E_ind_frozen]] + + kb_array = [] + self.frozen_mask = [] + for band in range(1, self.outcar.nbands + 1): + for kpoint in range(1, self.outcar.nkpts + 1): + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + if energy >= Erange_frozen[0] and energy < Erange_frozen[1]: + if self._get_atom_localization(kpoint, band, + target_atom_types=shifted_DOS) < threshold_for_localization_to_be_shifted: + kb_array.append([kpoint, band]) + self.frozen_mask.append(1) + if energy >= Erange_shifted[0] and energy < Erange_shifted[1]: + if self._get_atom_localization(kpoint, band, + target_atom_types=shifted_DOS) >= threshold_for_localization_to_be_shifted: + kb_array.append([kpoint, band]) + self.frozen_mask.append(0) + return kb_array + + def calculate_kHET_spatial(self, tip_type='s', z_pos=None, from_center=False, cutoff_in_Angstroms=5, all_z=False, dim='2D', shifted_separately=False): + xlen, ylen, zlen = np.shape(self.wavecar.wavefunctions[0]) + + if dim == '2D': + k_HET_ = np.zeros((xlen, ylen)) + if z_pos == None: + raise ValueError('For dim=2D z_pos is obligatory parameter') + b1, b2, b3 = self.poscar.structure.lattice + bn1 = b1 / xlen + bn2 = b2 / ylen + bn3 = b3 / zlen + if b3[0] != 0.0 or b3[1] != 0.0: + print("WARNING! You z_vector is not perpendicular to XY plane, Check calculate_kHET_spatial_2D function") + if from_center: + z = int(zlen // 2 + z_pos // np.linalg.norm(bn3)) + else: + z = int(z_pos // np.linalg.norm(bn3)) + real_z_position = z_pos // np.linalg.norm(bn3) * np.linalg.norm(bn3) + print(f"Real z_pos of tip = {real_z_position}") + + if any(tip_type == kw for kw in self.AVAILABLE_TIPS_TYPES): + cutoff = int(cutoff_in_Angstroms // np.linalg.norm(bn1)) + if cutoff > xlen // 2 or cutoff > ylen // 2: + print("ERROR: Cutoff should be less than 1/2 of each dimension of the cell. " + "Try to reduce cutoff. Otherwise, result could be unpredictible") + acc_orbitals = self.generate_acceptor_orbitals(tip_type, (xlen, ylen, zlen), z_shift=z) + if all_z == True: + zmin = 0 + zmax = zlen + elif z - cutoff >= 0 and z + cutoff <= zlen: + zmin = z - cutoff + zmax = z + cutoff + else: + print("Can't reduce integrating area in z dimention. " + "Will calculate overlapping for all z. You can ignore this message " + "if you don't care about efficiency") + zmin = 0 + zmax = zlen + + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + overlap_integrals_squared = self._get_overlap_integrals_squared(self.wavecar.wavefunctions[i], cutoff, + acc_orbitals, zmin, zmax) + # TODO check eq below + matrix_elements_squared = overlap_integrals_squared * self.linear_constant * np.linalg.norm(bn3) ** 3 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + + elif tip_type == 's': + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + matrix_elements_squared = np.abs(self.wavecar.wavefunctions[i][:, :, z]) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + + elif tip_type == 'pz': + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + wf_grad_z = np.gradient(self.wavecar.wavefunctions[i], axis=2) + matrix_elements_squared = np.abs(wf_grad_z[:, :, z]) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + else: + print(f"Try another tip type, for now {tip_type} is unavailiable") + + elif dim == '3D': + k_HET_ = np.zeros((xlen, ylen, zlen)) + + if tip_type == 's': + if self.are_frozen_states: + if shifted_separately: + k_HET_shifted = np.zeros((xlen, ylen, zlen)) + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[kpoint - 1] + if self.frozen_mask[i] == 1: + f_fermi = GM.fermi_func(energy, self.T) + w_redox = GM.W_ox(energy - self.overpot, self.T, self.lambda_) + matrix_elements_squared = np.abs(self.wavecar.wavefunctions[i]) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + else: + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + matrix_elements_squared = np.abs(self.wavecar.wavefunctions[i]) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + try: + k_HET_shifted += matrix_elements_squared * f_fermi * w_redox * weight + except: + pass + else: + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + matrix_elements_squared = np.abs(self.wavecar.wavefunctions[i]) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + + elif tip_type == 'pz': + if self.are_frozen_states: + if shifted_separately: + k_HET_shifted = np.zeros((xlen, ylen, zlen)) + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + if self.frozen_mask[i] == 1: + f_fermi = GM.fermi_func(energy, self.T) + w_redox = GM.W_ox(energy - self.overpot, self.T, self.lambda_) + wf_grad_z = np.gradient(self.wavecar.wavefunctions[i], axis=2) + matrix_elements_squared = np.abs(wf_grad_z) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + else: + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + wf_grad_z = np.gradient(self.wavecar.wavefunctions[i], axis=2) + matrix_elements_squared = np.abs(wf_grad_z) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + try: + k_HET_shifted += matrix_elements_squared * f_fermi * w_redox * weight + except: + pass + else: + for i, kb in enumerate(self.wavecar.kb_array): + kpoint, band = kb[0], kb[1] + energy = self.outcar.eigenvalues[0][kpoint - 1][band - 1] - self.outcar.efermi + weight = self.outcar.weights[0][kpoint - 1] + f_fermi = GM.fermi_func(energy - self.dE_Q, self.T) + w_redox = GM.W_ox(energy - self.dE_Q - self.overpot, self.T, self.lambda_) + wf_grad_z = np.gradient(self.wavecar.wavefunctions[i], axis=2) + matrix_elements_squared = np.abs(wf_grad_z) ** 2 + k_HET_ += matrix_elements_squared * f_fermi * w_redox * weight + + else: + raise ValueError("dim should be 3D or 2D") + + # TODO: check THIS below + #k_HET_ *= 2 * np.pi / constants.PLANCK_CONSTANT + if shifted_separately: + return k_HET_, k_HET_shifted + else: + return k_HET_ + + def plot_2D(self, func, show=True, save=False, filename='fig.png', method='linear', logscale=None): + """ + Function for plotting 2D images + """ + xlen, ylen = np.shape(func) + b1, b2, b3 = self.poscar.structure.lattice + bn1 = b1 / xlen + bn2 = b2 / ylen + + R = [] + for j in range(ylen): + for i in range(xlen): + R.append(i * bn1 + j * bn2) + X = np.array([x[0] for x in R]) + Y = np.array([x[1] for x in R]) + + Z = func.transpose().flatten() + xi = np.linspace(X.min(), X.max(), 1000) + yi = np.linspace(Y.min(), Y.max(), 1000) + zi = griddata((X, Y), Z, (xi[None, :], yi[:, None]), method=method) + if logscale == None: + plt.contourf(xi, yi, zi, 500, cmap=plt.cm.rainbow) + else: + zi = np.log10(zi) + min, max, step = logscale + levels = np.arange(min, max, step) + plt.contourf(xi, yi, zi, 500, cmap=plt.cm.rainbow, levels=levels) + ax = plt.gca() + ax.set_aspect('equal') + divider = make_axes_locatable(ax) + cax = divider.append_axes("right", size="7%", pad=0.1) + cbar = plt.colorbar(cax=cax) + if show == True: + plt.show() + if save == True: + plt.savefig(filename, dpi=300) + plt.close() + + def _calculate_dE_Q(self): + """ + This function calls GerischerMarcus module with GM class to calculate distribution of redox species + and Fermi-Dirac distribution according to Gerischer-Marcus formalism + :return: + """ + gm = GM(path_to_data=self.path_to_data) + gm.set_params(self.C_EDL, self.T, self.lambda_, self.sheet_area) + return gm.compute_distributions(self.V_std, overpot=self.overpot, add_info=True)[2] + + def _get_sheet_area(self): + """ + Inner function to calculate sheet_area (XY plane) in cm^2 + """ + b1, b2, b3 = self.poscar.structure.lattice + return np.linalg.norm(np.cross(b1, b2))*1e-16 + + def generate_acceptor_orbitals(self, orb_type, shape, z_shift=0, x_shift=0, y_shift=0): + """ + This is generator of acceptor orbitals using tip_types.py module + :return: + """ + bohr_radius = 0.529177 #TODO Check + b1, b2, b3 = self.poscar.structure.lattice + bn1 = b1 / shape[0] + bn2 = b2 / shape[1] + bn3 = b3 / shape[2] + basis = np.array([bn1, bn2, bn3]) + transition_matrix = basis.transpose() + number_of_orbitals = len(tip_types.orbitals(orb_type)) + acc_orbitals = [] + for i in range(number_of_orbitals): + acc_orbitals.append(np.zeros(shape)) + for i in range(shape[0]): + for j in range(shape[1]): + for k in range(shape[2]): + if i - x_shift >= shape[0] / 2: + x = i - shape[0] - x_shift + else: + x = i - x_shift + if j - y_shift >= shape[1] / 2: + y = j - shape[1] - y_shift + else: + y = j - y_shift + if k - z_shift >= shape[2] / 2: + z = k - shape[2] - z_shift + else: + z = k - z_shift + r = np.dot(transition_matrix, np.array([x, y, z])) / bohr_radius + for o, orbital in enumerate(acc_orbitals): + orbital[i][j][k] = tip_types.orbitals(orb_type)[o](r) + return acc_orbitals + + def _get_overlap_integrals_squared(self, wf, cutoff, acc_orbitals, zmin, zmax): + xlen, ylen, zlen = np.shape(wf) + overlap_integrals_squared = np.zeros((xlen, ylen)) + for i in range(xlen): + if i - cutoff < 0: + wf_rolled_x = np.roll(wf, cutoff, axis=0) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i + cutoff, axis=0)) + xmin = i + xmax = i + cutoff * 2 + elif i - cutoff >= 0 and i + cutoff <= xlen: + wf_rolled_x = np.copy(wf) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i, axis = 0)) + xmin = i - cutoff + xmax = i + cutoff + elif i + cutoff > xlen: + wf_rolled_x = np.roll(wf, -cutoff, axis=0) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i - cutoff, axis=0)) + xmin = i - cutoff * 2 + xmax = i + else: + print(f"ERROR: for i = {i} something with rolling arrays along x goes wrong") + for j in range(ylen): + if j - cutoff < 0: + wf_rolled = np.roll(wf_rolled_x, cutoff, axis=1) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j + cutoff, axis=1)) + ymin = j + ymax = j + cutoff * 2 + elif j - cutoff >= 0 and j + cutoff <= ylen: + wf_rolled = np.copy(wf_rolled_x) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j, axis=1)) + ymin = j - cutoff + ymax = j + cutoff + elif j + cutoff > ylen: + wf_rolled = np.roll(wf_rolled_x, -cutoff, axis=1) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j - cutoff, axis=1)) + ymin = j - cutoff * 2 + ymax = j + else: + print(f"ERROR: for i = {i} something with rolling arrays along y goes wrong") + + integral = [] + for orbital in orb_rolled: + integral.append(np.linalg.norm(wf_rolled[xmin:xmax, ymin:ymax, zmin:zmax]*\ + orbital[xmin:xmax, ymin:ymax, zmin:zmax])) + overlap_integrals_squared[i][j] = max(integral) ** 2 + return overlap_integrals_squared + + def save_as_cube(self, array, name, dir): + # TODO: rewrite + import os + if not os.path.exists(dir): + print(f"Directory {dir} does not exist. Creating directory") + os.mkdir(dir) + + shape = np.shape(array) + with open(self.working_folder + '/POSCAR') as inf: #TODO get data from poscar class would be better + lines = inf.readlines() + natoms = sum(map(int, lines[6].strip().split())) + atomtypes = lines[5].strip().split() + numbers_of_atoms = list(map(int, lines[6].strip().split())) + type_of_i_atom = [] + basis = [] + for i in [2, 3, 4]: + vector = list(map(float, lines[i].strip().split())) + basis.append(vector) + basis = np.array(basis) + for i, number in enumerate(numbers_of_atoms): + for j in range(number): + type_of_i_atom.append(atomtypes[i]) + + with open(dir + '/' + name + '.cube', 'w') as ouf: + ouf.write(' This file is generated using stm.py module\n') + ouf.write(' Good luck\n') + ouf.write(' ' + str(natoms) + '\t0.000\t0.000\t0.000\n') + ouf.write(' ' + str(-shape[0]) + lines[2]) + ouf.write(' ' + str(-shape[1]) + lines[3]) + ouf.write(' ' + str(-shape[2]) + lines[4]) + for i, line in enumerate(lines[8:natoms + 8]): + coordinate = np.array(list(map(float, line.strip().split()))) + if lines[7].strip() == 'Direct': + coordinate = coordinate.dot(basis) + coordinate *= constants.BOHR_RADIUS + elif lines[7].strip() == 'Cartesian': + coordinate *= constants.BOHR_RADIUS + else: + print('WARNING!!! Cannot read POSCAR correctly') + atomtype = type_of_i_atom[i] + atomnumber = list(constants.ElemNum2Name.keys())[list(constants.ElemNum2Name.values()).index(atomtype)] + ouf.write( + ' ' + str(atomnumber) + '\t0.00000\t' + str(coordinate[0]) + '\t' + str(coordinate[1]) + '\t' + str( + coordinate[2]) + '\n') + counter = 0 + for i in range(shape[0]): + for j in range(shape[1]): + for k in range(shape[2]): + ouf.write(str('%.5E' % array[i][j][k]) + ' ') + counter += 1 + if counter % 6 == 0: + ouf.write('\n ') + ouf.write('\n ') + print(f"File {name} saved") \ No newline at end of file diff --git a/electrochemistry/echem/eltransfer/ldos.py b/electrochemistry/echem/eltransfer/ldos.py new file mode 100644 index 0000000..fb07f99 --- /dev/null +++ b/electrochemistry/echem/eltransfer/ldos.py @@ -0,0 +1,12 @@ + + + +class Ldos(): + """ + The aim of this class is to produce LDOS images (2d or 3d) in different energy ranges + """ + # TODO: + # 1) One should get all necessary data from WAVECAR (process WAVECAR with energy step dE and + # produce electron denstites + # + # \ No newline at end of file diff --git a/electrochemistry/echem/eltransfer/preprocessing.py b/electrochemistry/echem/eltransfer/preprocessing.py new file mode 100644 index 0000000..e662d69 --- /dev/null +++ b/electrochemistry/echem/eltransfer/preprocessing.py @@ -0,0 +1,571 @@ +from monty.re import regrep +from pymatgen.io.vasp.outputs import Locpot +from pymatgen.io.vasp.outputs import Procar +from electrochemistry.core.vaspwfc_p3 import vaspwfc +import numpy as np +import multiprocessing as mp +import os +import sys +import time +import matplotlib.pyplot as plt +from scipy.ndimage.filters import gaussian_filter1d + + +class Preprocessing(): + """ + This class is for basic preprocessing VASP output files (WAVECAR, OUTCAR, LOCPOT) + Main goal for this class is to extract necessary date from VASP files and save data to .npy files: + efermi - Fermi level + eigenvalues - eigenvalues for each kpoint and band + ndands - number of bands + nkpts - number of kpoints + occupations - occupations for each kpoint and band + weights - weights for each kpoint + WF_ijke - "effective" wavefunction 3D grids for each small energy range from E to E+dE + """ + + def __init__(self, working_folder='', print_out=False, dir_to_save=None): + """ + Initialization of variables + """ + self.print_out = print_out + self.working_folder = working_folder + if dir_to_save == None: + self.dir_to_save = working_folder+'/Saved_data' + else: + self.dir_to_save = dir_to_save + self.efermi = None + self.nkpts = None + self.nbands = None + self.weights = None + self.eigenvalues = None + self.occupations = None + self.vacuum_lvl = None + self.procar_data = None + self.ion_names = None + self.orbital_names = None + self.wavecar_path = working_folder+'/WAVECAR' + self.outcar_path = working_folder+'/OUTCAR' + self.poscar_path = working_folder+'/POSCAR' + self.procar_path = working_folder+'/PROCAR' + self.locpot_path = working_folder+'/LOCPOT' + + def get_wavefunction(self, mesh_shape, energies, kb_array, weights, arr_real, arr_imag, arr_cd, done_number, n_grid, wavecar_path=None): + """ + This function is inner function for processes. + It extracts wavefunction from WAVECAR using vaspwfc library (see. https://github.com/QijingZheng/VaspBandUnfolding) + :param mesh_shape: shape of wavefucntion mesh (tuple of 3 int) + :param energies: list of energies for current process to be done (list of int) + :param kb_array: array of kpoints and bands which lay in current energy range (np.array of tuples (k,b) depends on energies) + :param weights: np.array of float64 containes weights of different k-points (np.array of float depends on energies) + :param arr_real: shared memory float64 array to put real part of wavefunction + :param arr_imag: shared memory float64 array to put imaginary part of wavefunction + :param done_number: shared memory int to controll number of done energy ranges + :param wavecar_path: path to WAVECAR file + :param n_grid: float parameter (multipicator) to increase mesh density (1.0 - standart grid, higher values e.g. 1.5, 2.0 - to inrease quality of grid) + :return: + """ + if wavecar_path == None: + wavecar_path = self.wavecar_path + t_p = time.time() + wavecar = vaspwfc(wavecar_path) + #print("Reading WAVECAR takes", time.time()-t_p, " sec") + #sys.stdout.flush() + for e in energies: + #t = time.time() + n = mesh_shape[0]*mesh_shape[1]*mesh_shape[2] + start = e * n + kb_array_for_e = kb_array[e] + WF_for_current_Energy_real = np.zeros(mesh_shape) + WF_for_current_Energy_imag = np.zeros(mesh_shape) + CD_for_current_Energy = np.zeros(mesh_shape) + for kb in kb_array_for_e: + kpoint = kb[0] + band = kb[1] + wf = wavecar.wfc_r(ikpt=kpoint, iband=band, ngrid=wavecar._ngrid * n_grid) + phi_real = np.real(wf) + phi_imag = np.imag(wf) + phi_squared = np.abs(wf)**2 + #print ("Wavefunction done from process:", e, "; kpoint = ", kpoint, "; band = ", band) + #sys.stdout.flush() + WF_for_current_Energy_real += phi_real * np.sqrt(weights[kpoint - 1]) + WF_for_current_Energy_imag += phi_imag * np.sqrt(weights[kpoint - 1]) + CD_for_current_Energy += phi_squared * weights[kpoint - 1] + WF_for_current_Energy_1D_real = np.reshape(WF_for_current_Energy_real, n) + WF_for_current_Energy_1D_imag = np.reshape(WF_for_current_Energy_imag, n) + CD_for_current_Energy_1D = np.reshape(CD_for_current_Energy, n) + for ii in range(n): + arr_real[ii + start] = float(WF_for_current_Energy_1D_real[ii]) + arr_imag[ii + start] = float(WF_for_current_Energy_1D_imag[ii]) + arr_cd[ii + start] = float(CD_for_current_Energy_1D[ii]) + #print ("Energy ", e, " finished, it takes: ", time.time()-t, " sec") + #sys.stdout.flush() + done_number.value += 1 + if self.print_out == True: + print(done_number.value, " energies are done") + sys.stdout.flush() + + def process_WAVECAR(self, Erange_from_fermi, dE, wavecar_path=None, dir_to_save=None, n_grid=1.0): + """ + This function is based on vaspwfc class https://github.com/QijingZheng/VaspBandUnfolding + This function process WAVECAR file obtained with VASP. It saves 4D np.array WF_ijke.npy + which containes spacially resolved _complex128 effective wavefunctions for each energy range [E, E+dE] + 'Effective' means that we sum wavefunctions with close energies. + UPDATE: The function saves also dictionary WF_data.npy, which contains two keys: 'energy_range','dE' + :param Erange_from_fermi: Energy range for wich we extract wavefunction (tuple or list of float) + :param dE: Energy step (float) + :param wavecar_path: path to WAVECAR file (string) + :param dir_to_save: directory to save WF_ijke.npy file (string) + :param n_grid: float parameter (multipicator) to increase mesh density (1.0 - standart grid, higher values e.g. 1.5, 2.0 - to inrease quality of grid) + :return: nothing + """ + if wavecar_path == None: + wavecar_path = self.wavecar_path + if dir_to_save == None: + dir_to_save = self.dir_to_save + for var in ['efermi', 'nkpts', 'nbands', 'eigenvalues', 'weights']: + self.check_existance(var) + Erange = [round(Erange_from_fermi[0] + self.efermi, 5), round(Erange_from_fermi[1] + self.efermi, 5)] + energies_number = int((Erange[1] - Erange[0]) / dE) + kb_array = [[] for i in range(energies_number)] + wavecar = vaspwfc(wavecar_path) + wf = wavecar.wfc_r(ikpt=1, iband=1, ngrid=wavecar._ngrid * n_grid) + mesh_shape = np.shape(wf) + n = mesh_shape[0]*mesh_shape[1]*mesh_shape[2] + for band in range(1, self.nbands+1): + for kpoint in range(1, self.nkpts+1): + energy = self.eigenvalues[kpoint - 1][band - 1] + if energy >= Erange[0] and energy < Erange[1]: + e = int((energy - Erange[0]) / dE) + kb_array[e].append([kpoint, band]) + t_arr = time.time() + arr_real = mp.Array('f', [0.0] * n * energies_number) + arr_imag = mp.Array('f', [0.0] * n * energies_number) + arr_cd = mp.Array('f', [0.0] * n * energies_number) + done_number = mp.Value('i', 0) + if self.print_out == True: + print("Array Created, it takes: ", time.time() - t_arr, " sec") + processes = [] + if self.print_out == True: + print("Total Number Of Energies = ", energies_number) + numCPU = mp.cpu_count() + Energies_per_CPU = energies_number // numCPU + 1 + for i in range(numCPU): + if (i + 1) * Energies_per_CPU > energies_number: + energies = np.arange(i * Energies_per_CPU, energies_number) + else: + energies = np.arange(i * Energies_per_CPU, (i + 1) * Energies_per_CPU) + p = mp.Process(target=self.get_wavefunction, args=(mesh_shape, energies, kb_array, self.weights, arr_real, arr_imag, arr_cd, done_number, n_grid, wavecar_path)) + processes.append(p) + if self.print_out == True: + print(numCPU, " CPU Available") + for step in range(len(processes) // numCPU + 1): + for i in range(step * numCPU, (step + 1) * numCPU): + try: + processes[i].start() + except: + pass + for i in range(step * numCPU, (step + 1) * numCPU): + try: + processes[i].join() + except: + pass + if self.print_out == True: + print("All energies DONE! Start wavefunction reshaping") + arr = np.zeros(n * energies_number, dtype=np.complex_) + arr.real = arr_real + arr.imag = arr_imag + wave_functions = np.reshape(arr, (energies_number,) + mesh_shape) + wave_functions = np.moveaxis(wave_functions, 0, -1) + + charge_densities = np.reshape(arr_cd, (energies_number,) + mesh_shape) + charge_densities = np.moveaxis(charge_densities, 0, -1) + + WF_data = {'energy_range':Erange_from_fermi, 'dE':dE} + np.save(dir_to_save+'/WF_ijke', wave_functions) + np.save(dir_to_save+'/CD_ijke', charge_densities) + if self.print_out == True: + print(dir_to_save+'/WF_ijke.npy Saved') + print(dir_to_save+'/CD_ijke.npy Saved') + np.save(dir_to_save+'/WF_data', WF_data) + if self.print_out == True: + print(dir_to_save+'/WF_data.npy Saved') + + + def process_OUTCAR(self, outcar_path=None, dir_to_save=None, optimization=False): + """ + process OUTCAR file obtained from VASP + get following variables: + self.nkpts - number of k-points (int) + self.efermi - Fermi level (float) + self.nbands - number of bands (int) + self.eigenvalues - 2D np.array, eigenvalues[i][j] contains energy for i k-point and j band + self.occupations - 2D np.array, occupations[i][j] contains occupation for i k-point and j band + :param outcar_path: path to OUTCAR file + :return: nothing + """ + if outcar_path == None: + outcar_path = self.outcar_path + if dir_to_save == None: + dir_to_save = self.dir_to_save + patterns = {'nkpts': r'Found\s+(\d+)\s+irreducible\sk-points', + 'weights':'Following reciprocal coordinates:', + 'efermi': 'E-fermi\s:\s+([-.\d]+)', + 'kpoints': r'k-point\s+(\d+)\s:\s+[-.\d]+\s+[-.\d]+\s+[-.\d]+\n'} + matches = regrep(outcar_path, patterns) + + self.nkpts = int(matches['nkpts'][0][0][0]) + if optimization: + self.efermi = [] + efermi_data = np.array(matches['efermi'])[...,0] + number_of_ionic_steps = len(efermi_data) + for i in range(number_of_ionic_steps): + self.efermi.append(float(efermi_data[i][0])) + else: + self.efermi = float(matches['efermi'][0][0][0]) + self.nbands = int(matches['kpoints'][1][1] - matches['kpoints'][0][1]-3) + self.eigenvalues = [] + self.occupations = [] + self.weights = [] + + with open(outcar_path) as file: + lines = file.readlines() + for i in range(self.nkpts): + self.weights.append(float(lines[matches['weights'][0][1]+i+2].split()[3])) + if optimization: + for step in range(number_of_ionic_steps): + self.eigenvalues.append([]) + self.occupations.append([]) + for kpoint in range(self.nkpts): + self.eigenvalues[step].append([]) + self.occupations[step].append([]) + startline = matches['kpoints'][kpoint+(step*self.nkpts)][1] + 2 + for i in range(startline, startline + self.nbands): + self.eigenvalues[step][kpoint].append(float(lines[i].split()[1])) + self.occupations[step][kpoint].append(float(lines[i].split()[2])) + else: + for kpoint in range(self.nkpts): + self.eigenvalues.append([]) + self.occupations.append([]) + startline = matches['kpoints'][kpoint][1]+2 + for i in range(startline, startline + self.nbands): + self.eigenvalues[kpoint].append(float(lines[i].split()[1])) + self.occupations[kpoint].append(float(lines[i].split()[2])) + self.eigenvalues = np.array(self.eigenvalues) + self.occupations = np.array(self.occupations) + self.weights = np.array(self.weights) + self.weights /= np.sum(self.weights) + for var in ['efermi', 'nkpts', 'nbands', 'weights', 'eigenvalues', 'occupations']: + self.save(var, dir_to_save) + + def process_PROCAR(self, procar_path=None, poscar_path=None, dir_to_save=None): + """ + This function process PROCAR file obtained by VASP using pymatgen.io_data.vasp.outputs.Procar class + and saves ion_names, orbital_names and data array + data array contains projections in the following form: data[kpoint][band][ion_number][orbital_number] + All numberings start from 0 + :param procar_path: path to PROCAR file + :param poscar_path: path to POSCAR file + :param dir_to_save: directory to save data + :return: + """ + if procar_path == None: + procar_path = self.procar_path + if poscar_path == None: + poscar_path = self.poscar_path + if dir_to_save == None: + dir_to_save = self.dir_to_save + procar=Procar(procar_path) + for key in procar.data.keys(): + self.procar_data = procar.data[key] + self.orbital_names = procar.orbitals + self.ion_names = self._get_atom_types(poscar_path=poscar_path) + for var in ['procar_data', 'orbital_names', 'ion_names']: + self.save(var, dir_to_save) + + def _get_atom_types(self, poscar_path=None): + """ + Inner function to obtain list of atom types from POSCAR + :param file_path: path to POSCAR file + :return: atom_types 1D array with atom_types. Index from 0 + """ + if poscar_path == None: + poscar_path = self.poscar_path + with open(poscar_path) as inf: + lines = inf.readlines() + ion_types = lines[5].strip().split() + nions = map(int, lines[6].strip().split()) + atom_types=[] + for i, number in enumerate(nions): + for j in range(number): + atom_types.append(ion_types[i]) + return atom_types + + def process_LOCPOT(self, locpot_path=None, dir_to_save=None): + """ + This function process LOCPOT file obtained by VASP + :param file_path: path to LOCPOT file + :param dir_to_save: path to directory to save vacuum_lvl + :return: nothing + """ + if locpot_path == None: + locpot_path = self.locpot_path + if dir_to_save == None: + dir_to_save = self.dir_to_save + locpot = Locpot.from_file(locpot_path) + avr = locpot.get_average_along_axis(2) + self.vacuum_lvl = np.max(avr) + self.save('vacuum_lvl', dir_to_save) + + def save(self, variable='all', dir=None): + """ + This function saves variables in .npy files + :param variable: desired variable + :param dir: directory name to save file + :return: nothing + """ + if dir == None: + dir = self.dir_to_save + if variable == 'all': + for var in ['efermi', 'nkpts', 'nbands', 'weights', 'eigenvalues', 'occupations', 'vacuum_lvl']: + self.save(var) + else: + if not os.path.exists(dir): + if self.print_out == True: + print('Directory ', dir, ' does not exist. Creating directory') + os.mkdir(dir) + np.save(dir+'/'+variable+'.npy', getattr(self, variable)) + if self.print_out == True: + print('Variable ', variable, ' saved to directory ', dir) + + def load(self, variable='all', dir=None): + """ + This function loads variables from .npy files to class variables + :param variable: desired variable + :param dir: directory from which load files + :return: nothing + """ + if dir == None: + dir = self.dir_to_save + if variable == 'all': + for var in ['efermi', 'nkpts', 'nbands', 'weights', 'eigenvalues', 'occupations', 'vacuum_lvl']: + self.load(var) + else: + setattr(self, variable, np.load(dir+'/'+str(variable)+'.npy')) + if self.print_out == True: + print('Variable ', variable, ' loaded') + + def check_existance(self, variable='all', dir=None): + """ + This function checks whether desires variable is not None and if necessary load it from file or process VASP data + :param variable: desired variable + :param dir: directory in which check .npy saved data + :return: nothing + """ + if dir == None: + dir = self.dir_to_save + if variable == 'all': + for var in ['efermi', 'nkpts', 'nbands', 'weights', 'eigenvalues', 'occupations', 'vacuum_lvl']: + self.check_existance(var) + else: + if getattr(self, variable) is None: + try: + if self.print_out == True: + print('Try load variable ',variable, ' from dir ', dir) + self.load(variable, dir) + except: + if variable == 'vacuum_lvl': + if self.print_out == True: + print('Loading ', variable, ' failed! Start processing LOCPOT') + self.process_LOCPOT() + elif variable == 'procar_data' or variable == 'orbital_names' \ + or variable == 'ion_names': + if self.print_out == True: + print('Loading ', variable, ' failed! Start processing PROCAR and POSCAR') + self.process_PROCAR() + else: + if self.print_out == True: + print('Loading ', variable, ' failed! Start processing OUTCAR') + self.process_OUTCAR() + else: + if self.print_out == True: + print('Variable ', variable, 'exists') + + def get_band_eigs(self, band, outcar_path='OUTCAR'): + """ + This function get eigenvalues for desired band + :param band: desired band + :param outcar_path: path to OUTCAR file + :return: + """ + if self.eigenvalues is None: + try: + if self.print_out == True: + print("Variable is not define. Try load from file") + self.load('eigenvalues') + except: + if self.print_out == True: + print("Loading failed. Start processing OUTCAR") + self.process_OUTCAR(outcar_path) + return self.eigenvalues[:,band] + else: + return self.eigenvalues[:,band] + + def get_band_occ(self, band, outcar_path='OUTCAR'): + """ + This function get occupations for desired band + :param band: desired band + :param outcar_path: path to OUTCAR file + :return: + """ + if self.occupations is None: + try: + if self.print_out == True: + print("Variable is not define. Try load from file") + self.load('occupations') + except: + if self.print_out == True: + print("Loading failed. Start processing OUTCAR") + self.process_OUTCAR(outcar_path) + return self.occupations[:, band] + else: + return self.occupations[:, band] + + def get_DOS(self, Erange_from_fermi, dE, optimization=False): + """ + This function calculates Density of States for desired energy range and energy step + :param Erange_from_fermi: Energy range + :param dE: energy step + :param dE_new : recalculated energy step to enshure integer number of steps + :return: + E_arr: float64 np.array with energies relative to Fermi level + DOS_arr: float64 np.array with Density of States + """ + + for var in ['efermi', 'nkpts', 'nbands', 'eigenvalues', 'weights']: + self.check_existance(var) + if optimization: + DOS_arr = [] + E_arr = [] + for step in range(len(self.efermi)): + Erange = [Erange_from_fermi[0] + self.efermi[step], Erange_from_fermi[1] + self.efermi[step]] + energies_number = int((Erange[1] - Erange[0]) / dE) + dE_new = (Erange[1] - Erange[0]) / energies_number + DOS_arr.append(np.zeros(energies_number)) + E_arr.append(np.arange(Erange_from_fermi[0], Erange_from_fermi[1], dE_new)) + for k in range(self.nkpts): + for b in range(self.nbands): + energy = self.eigenvalues[step][k][b] + if energy > Erange[0] and energy < Erange[1]: + e = int((energy - Erange[0]) / dE_new) + DOS_arr[step][e] += self.weights[k] / dE_new + return E_arr, DOS_arr * 2 + else: + Erange = [Erange_from_fermi[0] + self.efermi, Erange_from_fermi[1] + self.efermi] + energies_number = int((Erange[1] - Erange[0]) / dE) + dE_new = (Erange[1] - Erange[0])/energies_number + DOS_arr = np.zeros(energies_number) + E_arr = np.arange(Erange_from_fermi[0], Erange_from_fermi[1], dE_new) + for k in range(self.nkpts): + for b in range(self.nbands): + energy = self.eigenvalues[k][b] + if energy > Erange[0] and energy < Erange[1]: + e = int((energy - Erange[0]) / dE_new) + DOS_arr[e]+=self.weights[k] / dE_new + return E_arr, DOS_arr * 2, dE_new + + def get_pdos(self, Erange_from_fermi, dE, ions='all', orbitals='all', dir_to_data=None): + if dir_to_data == None: + dir_to_data = self.dir_to_save + for var in ['procar_data' , 'orbital_names', 'ion_names', 'efermi', 'eigenvalues', 'weights']: + self.check_existance(var, dir_to_data) + + Erange = [Erange_from_fermi[0] + self.efermi, Erange_from_fermi[1] + self.efermi] + energies_number = int((Erange[1] - Erange[0]) / dE) + dE_new = (Erange[1] - Erange[0]) / energies_number + DOS_arr = np.zeros(energies_number) + E_arr = np.arange(Erange_from_fermi[0], Erange_from_fermi[1], dE_new) + nkpts = np.shape(self.procar_data)[0] + nbands = np.shape(self.procar_data)[1] + for k in range(nkpts): + if self.print_out == True: + print('kpoint = ', k) + for b in range(nbands): + energy = self.eigenvalues[k][b] + if energy > Erange[0] and energy < Erange[1]: + e = int((energy - Erange[0]) / dE_new) + if ions == 'all': + list_of_ions = [i for i in range(len(self.ion_names))] + elif type(ions) == str: + list_of_ions = [] + for i, name in enumerate(self.ion_names): + if name == ions: + list_of_ions.append(i) + elif type(ions) == list: + if type(ions[0]) == int: + list_of_ions = ions + elif type(ions[0]) == str: + list_of_ions = [] + for ion_name in ions: + for i, name in enumerate(self.ion_names): + if name == ion_name: + list_of_ions.append(i) + if orbitals == 'all': + list_of_orbitals = [i for i in range(len(self.orbital_names))] + elif type(orbitals) == str: + list_of_orbitals = [] + for i, name in enumerate(self.orbital_names): + if name == orbitals: + list_of_orbitals.append(i) + elif type(orbitals) == list: + if type(orbitals[0]) == int: + list_of_orbitals = ions + elif type(orbitals[0]) == str: + list_of_orbitals = [] + for orb_name in orbitals: + for i, name in enumerate(self.orbital_names): + if name == orb_name: + list_of_orbitals.append(i) + weight = 0 + for ion in list_of_ions: + for orb in list_of_orbitals: + weight+=self.procar_data[k][b][ion][orb] + DOS_arr[e] += weight / dE_new * self.weights[k] + return E_arr, DOS_arr * 2, dE_new + +if __name__=='__main__': + t=time.time() + """ + outcar_path = 'OUTCAR' + wavecar_path = 'WAVECAR' + dir_to_save = "Saved_data" + p = Preprocessing(dir_to_save) + p.process_OUTCAR(outcar_path=outcar_path, dir_to_save=dir_to_save) + print('Processing OUTCAR takes: ', time.time()-t, 'sec') + t=time.time() + p.process_WAVECAR((-7.0, 4.0), 0.01, wavecar_path=wavecar_path, dir_to_save=dir_to_save) + print('Job done! Processing WAVECAR: ', time.time()-t, ' sec') + """ + dir_to_save = 'Saved_data' + p = Preprocessing(dir_to_save) + Erange = [-25.0, 5.0] + dE = 0.1 + E_arr, DOS_arr, dE_new = p.get_DOS(Erange, dE) + plt.plot(E_arr, gaussian_filter1d(DOS_arr, sigma=2), label='total') + E_arr, PDOS_arr, dE_new = p.get_pdos(Erange, dE, ions='C', orbitals='s') + plt.plot(E_arr, gaussian_filter1d(PDOS_arr, sigma=2), label='C-s') + E_arr, PDOS_arr, dE_new = p.get_pdos(Erange, dE, ions='C', orbitals=['px', 'py', 'pz']) + plt.plot(E_arr, gaussian_filter1d(PDOS_arr, sigma=2), label='C-p') + E_arr, PDOS_arr, dE_new = p.get_pdos(Erange, dE, ions='H', orbitals='s') + plt.plot(E_arr, gaussian_filter1d(PDOS_arr, sigma=2), label='H-s') + E_arr, PDOS_arr, dE_new = p.get_pdos(Erange, dE, ions='O', orbitals='s') + plt.plot(E_arr, gaussian_filter1d(PDOS_arr, sigma=2), label='O-s') + E_arr, PDOS_arr, dE_new = p.get_pdos(Erange, dE, ions='O', orbitals=['px', 'py', 'pz']) + plt.plot(E_arr, gaussian_filter1d(PDOS_arr, sigma=2), label='O-p') + plt.xlabel('E, eV') + plt.ylabel('DOS, states/eV/cell') + plt.legend() + plt.savefig('pdos.png', dpi=300) + plt.show() + plt.close() + diff --git a/electrochemistry/echem/eltransfer/stm.py b/electrochemistry/echem/eltransfer/stm.py new file mode 100644 index 0000000..efaf7e3 --- /dev/null +++ b/electrochemistry/echem/eltransfer/stm.py @@ -0,0 +1,811 @@ +import numpy as np +import os +import time +import math +import matplotlib.pyplot as plt +from scipy.interpolate import griddata +from mpl_toolkits.axes_grid1 import make_axes_locatable +from scipy.ndimage.filters import gaussian_filter1d +import tip_types +from echem.core import ElemNum2Name +plt.switch_backend('agg') + + +class STM: + """ + This class is for computing 2D and 3D STM images with different theory levels: + Tersoff-Hummann, Chen, analytical acceptor wavefucntions (oxygen) + Also this class can calculate 2D ECSTM images using GerisherMarcus module + + In current version of program this class is no more needed. Most of functions are relocated to kHET_spatial.py + """ + + PLANCK_CONSTANT = 4.135667662e-15 # Planck's constant in eV*s + BOLTZMANN_CONSTANT = 8.617333262145e-5 # Boltzmann's constant in eV/K + ELEM_CHARGE = 1.60217662e-19 # Elementary charge in Coulombs + BOHR_RADIUS = 1.88973 + AVAILABLE_TIPS_TYPES = ['oxygen', 'IrCl6', 'RuNH3_6', 'RuNH3_6_NNN_plane', 'RuNH3_6_perpendicular', 'oxygen_parallel_x', 'oxygen_parallel_y'] + + def __init__(self, working_folder): + self.WF_ijke = None + self.CD_ijke = None + self.dE = None + self.energy_range = None + self.working_folder = working_folder + self.path_to_data = self.working_folder+'/Saved_data' + self.WF_data_path = self.path_to_data+'/WF_data.npy' + self.WF_ijke_path = self.path_to_data+'/WF_ijke.npy' + self.CD_ijke_path = self.path_to_data+'/CD_ijke.npy' + self.poscar_path = working_folder+'/POSCAR' + + def save_as_vasp(self, array, name, dir): + if not os.path.exists(dir): + print(f"Directory {dir} does not exist. Creating directory") + os.mkdir(dir) + shape = np.shape(array) + with open(self.poscar_path) as inf: + lines = inf.readlines() + natoms = int(lines[6].strip()) + with open(dir+'/'+ name + '.vasp', 'w') as ouf: + ouf.writelines(lines[:natoms+8]) + ouf.write('\n ' + str(shape[0]) + ' ' + str(shape[1]) + ' ' + str(shape[2]) + '\n ') + counter = 0 + for k in range(shape[2]): + for j in range(shape[1]): + for i in range(shape[0]): + ouf.write(str('%.8E' % array[i][j][k]) + ' ') + counter += 1 + if counter % 10 == 0: + ouf.write('\n ') + print(f"File {name} saved") + + def save_as_cube(self, array, name, dir): + if not os.path.exists(dir): + print(f"Directory {dir} does not exist. Creating directory") + os.mkdir(dir) + + shape = np.shape(array) + with open(self.poscar_path) as inf: + lines = inf.readlines() + natoms = sum(map(int, lines[6].strip().split())) + atomtypes = lines[5].strip().split() + numbers_of_atoms = list(map(int, lines[6].strip().split())) + type_of_i_atom = [] + basis = [] + for i in [2,3,4]: + vector = list(map(float, lines[i].strip().split())) + basis.append(vector) + basis = np.array(basis) + for i, number in enumerate(numbers_of_atoms): + for j in range(number): + type_of_i_atom.append(atomtypes[i]) + + with open(dir+'/'+ name + '.cube', 'w') as ouf: + ouf.write(' This file is generated using stm.py module\n') + ouf.write(' Good luck\n') + ouf.write(' ' + str(natoms) + '\t0.000\t0.000\t0.000\n') + ouf.write(' ' + str(-shape[0]) + lines[2]) + ouf.write(' ' + str(-shape[1]) + lines[3]) + ouf.write(' ' + str(-shape[2]) + lines[4]) + for i, line in enumerate(lines[8:natoms+8]): + coordinate = np.array(list(map(float, line.strip().split()))) + if lines[7].strip() == 'Direct': + coordinate = coordinate.dot(basis) + coordinate *= self.BOHR_RADIUS + elif lines[7].strip() == 'Cartesian': + coordinate *= self.BOHR_RADIUS + else: + print ('WARNING!!! Cannot read POSCAR correctly') + atomtype = type_of_i_atom[i] + atomnumber = list(ElemNum2Name.keys())[list(ElemNum2Name.values()).index(atomtype)] + ouf.write(' ' + str(atomnumber) + '\t0.00000\t' + str(coordinate[0])+ '\t' + str(coordinate[1])+ '\t' + str(coordinate[2])+'\n') + counter = 0 + for i in range(shape[0]): + for j in range(shape[1]): + for k in range(shape[2]): + ouf.write(str('%.5E' % array[i][j][k]) + ' ') + counter += 1 + if counter % 6 == 0: + ouf.write('\n ') + ouf.write('\n ') + print(f"File {name} saved") + + + def load_data(self): + WF_data = np.load(self.WF_data_path, allow_pickle=True).item() + self.dE = WF_data['dE'] + self.energy_range = WF_data['energy_range'] + self.WF_ijke = np.load(self.WF_ijke_path) + self.CD_ijke = np.load(self.CD_ijke_path) + + def set_ecstm_parameters(self, C_EDL, T, lambda_, V_std, overpot, + effective_freq, linear_constant, threshold_value): + """ + :param C_EDL: float + Capacitance of electric double layer (microF/cm^2) + :param T: int, float + Temperature. It is used in computing Fermi function and distribution function of redox system states + :param lambda_: float + Reorganization energy in eV + :param V_std: float + Standart potential of the redox couple (Volts) + :param overpot: float + Overpotential (Volts). It shifts the electrode Fermi energy to -|e|*overpot + :param effective_freq: float + Effective frequency of redox species motion + :param effective_freq: float + Linear constant of proportionality of Hif and Sif: Hif = linear_constant * Sif + :param threshold_value: float + Minimum value of y_redox and y_fermi to be considered in integral + :return: + """ + self.C_EDL = C_EDL + self.T = T + self.lambda_ = lambda_ + self.sheet_area = self._get_sheet_area() # Area of investigated surface(XY) in cm^2 + self.V_std = V_std + self.overpot = overpot + self.effective_freq = effective_freq + self.linear_constant = linear_constant + self.threshold_value = threshold_value + + def load_data_for_ecstm(self): + """ + This inner function load necessary data for ECSTM calculations + :param outcar_path: str + path to OUTCAR vasp file + :param locpot_path: str + path to LOCPOT vasp file + :return: + """ + try: + self.E = np.load(self.path_to_data+'/E.npy') + self.DOS = np.load(self.path_to_data+'/DOS.npy') + except: + import preprocessing_v2 as preprocessing + p = preprocessing.Preprocessing(working_folder=self.working_folder) + p.process_OUTCAR() + self.E, self.DOS, dE_new = p.get_DOS(self.energy_range, self.dE) + if dE_new != self.dE: + print("WARNING! Something wrong with dE during DOS calculations") + np.save(self.path_to_data+'/DOS.npy', self.DOS) + np.save(self.path_to_data+'/E.npy', self.E) + try: + self.efermi = np.load(self.path_to_data+'/efermi.npy') + except: + print(f"ERROR! {self.path_to_data}/efermi.npy does not exist. Try to preprocess data") + try: + self.vacuum_lvl = np.load(self.path_to_data+'vacuum_lvl.npy') + except: + from pymatgen.io.vasp.outputs import Locpot + locpot = Locpot.from_file(self.working_folder+'/LOCPOT') + avr = locpot.get_average_along_axis(2) + self.vacuum_lvl = np.max(avr) + np.save(self.path_to_data+'/vacuum_lvl.npy', self.vacuum_lvl) + + def _calculate_distributions(self): + """ + This function calls GerisherMarcus module with GM class to calculate distribution of redox species + and Fermi-Dirac distribution according to Gerisher-Marcformalismizm + :return: + """ + import GerischerMarkus as gm + gerisher_marcus_obj = gm.GM(path_to_data = self.path_to_data) + gerisher_marcus_obj.set_params(self.C_EDL, self.T, self.lambda_, self.sheet_area) + self.y_fermi, self.y_redox = gerisher_marcus_obj.compute_distributions(self.V_std, overpot=self.overpot) + return gerisher_marcus_obj + + @staticmethod + def _nearest_array_indices(array, value): + i = 0 + while value > array[i]: + i += 1 + return i - 1, i + + def plot_distributions(self, E_range=[-7, 4], dE=None, sigma=2, fill_area_lower_Fermi_lvl=True, + plot_Fermi_Dirac_distib=True, plot_redox_distrib=True): + a = self._calculate_distributions() + if dE == None: + dE = self.dE + if dE != self.dE or E_range[0] < self.energy_range[0] or E_range[1] > self.energy_range[1]: + import preprocessing_v2 as prep + p = prep.Preprocessing(working_folder = self.working_folder) + E, DOS, dE_new = p.get_DOS(E_range, dE) + else: + E, DOS = a.E, a.DOS + n_1, n_2 = self._nearest_array_indices(E, a.dE_Q_eq) + if sigma > 0 and sigma != None: + DOS = gaussian_filter1d(DOS, sigma) + plt.plot(E, DOS) + if fill_area_lower_Fermi_lvl == True: + plt.fill_between(E[:n_2], DOS[:n_2]) + if plot_Fermi_Dirac_distib == True: + plt.plot(a.E, self.y_fermi * 30) + if plot_redox_distrib == True: + plt.plot(a.E, self.y_redox * 10) + plt.xlabel('E, eV') + plt.ylabel('DOS, states/eV/cell') + plt.xlim(E_range) + plt.savefig(f"distributions_{self.V_std}_{self.overpot}.png", dpi=300) + plt.close() + + def _kT_in_eV(self, T): + return T * self.BOLTZMANN_CONSTANT + + def _get_kappa(self, matrix_elements_squared): + lz_factor = 2 * matrix_elements_squared / self.PLANCK_CONSTANT / self.effective_freq * math.sqrt( + math.pi / self.lambda_ / self._kT_in_eV(self.T)) + kappa = 1 - np.exp(-2 * math.pi * lz_factor) + return kappa + + def _get_basis_vectors(self): + """ + This function processes POSCAR file to extract vectors of the simulation box + :param poscar_path: + :return: + """ + with open(self.poscar_path) as inf: + lines = inf.readlines() + b1 = np.array(list(map(float, lines[2].strip().split()))) + b2 = np.array(list(map(float, lines[3].strip().split()))) + b3 = np.array(list(map(float, lines[4].strip().split()))) + return b1, b2, b3 + + def _get_sheet_area(self): + """ + Inner function to calculate sheet_area (XY plane) in cm^2 + """ + b1, b2, b3 = self._get_basis_vectors() + return np.linalg.norm(np.cross(b1,b2))*1e-16 + + def _plot_contour_map(self, function, X, Y, dir, filename): + """ + Function for plotting 2D images + :param function: Z values + :param X: X values + :param Y: Y values + :param dir: directory in which contour map will be saved + :param filename: filename of image + :return: + """ + if not os.path.exists(dir): + print(f"Directory {dir} does not exist. Creating directory") + os.mkdir(dir) + + t = time.time() + Z = function.transpose().flatten() + xi = np.linspace(X.min(), X.max(), 1000) + yi = np.linspace(Y.min(), Y.max(), 1000) + zi = griddata((X, Y), Z, (xi[None, :], yi[:, None]), method='cubic') + plt.contourf(xi, yi, zi, 500, cmap=plt.cm.rainbow) + ax = plt.gca() + ax.set_aspect('equal') + divider = make_axes_locatable(ax) + cax = divider.append_axes("right", size="7%", pad=0.1) + plt.colorbar(cax=cax) + plt.savefig(dir+'/'+filename+'.png', dpi=300) + plt.close() + print (f"Plotting map takes {time.time()-t} sec") + + + def _get_overlap_integrals_squared(self, e, cutoff, acc_orbitals, zmin, zmax): + WF_ijk = self.WF_ijke[:, :, :, e] + xlen, ylen, zlen = np.shape(WF_ijk) + overlap_integrals_squared = np.zeros((xlen, ylen)) + if np.allclose(WF_ijk, np.zeros((xlen, ylen, zlen))): + # If WF_ijk array for current energy is empty, code goes to the next energy + print(f"WF_ijk array for energy {e} is empty. Going to the next") + return overlap_integrals_squared + for i in range(xlen): + if i - cutoff < 0: + WF_ijk_rolled_x = np.roll(WF_ijk, cutoff, axis=0) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i + cutoff, axis=0)) + xmin = i + xmax = i + cutoff * 2 + elif i - cutoff >= 0 and i + cutoff <= xlen: + WF_ijk_rolled_x = np.copy(WF_ijk) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i, axis = 0)) + xmin = i - cutoff + xmax = i + cutoff + elif i + cutoff > xlen: + WF_ijk_rolled_x = np.roll(WF_ijk, -cutoff, axis=0) + orb_rolled_x = [] + for orbital in acc_orbitals: + orb_rolled_x.append(np.roll(orbital, i - cutoff, axis=0)) + xmin = i - cutoff * 2 + xmax = i + else: + print(f"ERROR: for i = {i} something with rolling arrays along x goes wrong") + for j in range(ylen): + if j - cutoff < 0: + WF_ijk_rolled = np.roll(WF_ijk_rolled_x, cutoff, axis=1) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j + cutoff, axis=1)) + ymin = j + ymax = j + cutoff * 2 + elif j - cutoff >= 0 and j + cutoff <= ylen: + WF_ijk_rolled = np.copy(WF_ijk_rolled_x) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j, axis=1)) + ymin = j - cutoff + ymax = j + cutoff + elif j + cutoff > ylen: + WF_ijk_rolled = np.roll(WF_ijk_rolled_x, -cutoff, axis=1) + orb_rolled = [] + for orbital in orb_rolled_x: + orb_rolled.append(np.roll(orbital, j - cutoff, axis=1)) + ymin = j - cutoff * 2 + ymax = j + else: + print(f"ERROR: for i = {i} something with rolling arrays along y goes wrong") + + integral = [] + for orbital in orb_rolled: + integral.append(np.linalg.norm(WF_ijk_rolled[xmin:xmax, ymin:ymax, zmin:zmax]*\ + orbital[xmin:xmax, ymin:ymax, zmin:zmax])) + overlap_integrals_squared[i][j] = max(integral) ** 2 + + return overlap_integrals_squared + + def generate_acceptor_orbitals(self, orb_type, shape, z_shift=0, x_shift=0, y_shift=0): + """ + This is generator of acceptor orbitals using tip_types.py module + :return: + """ + bohr_radius = 0.529 #TODO better to get it from core.constants + b1, b2, b3 = self._get_basis_vectors() + bn1 = b1 / shape[0] + bn2 = b2 / shape[1] + bn3 = b3 / shape[2] + basis = np.array([bn1, bn2, bn3]) + transition_matrix = basis.transpose() + numer_of_orbitals = len(tip_types.orbitals(orb_type)) + acc_orbitals = [] + for i in range(numer_of_orbitals): + acc_orbitals.append(np.zeros(shape)) + for i in range(shape[0]): + for j in range(shape[1]): + for k in range(shape[2]): + if i - x_shift >= shape[0] / 2: + x = i - shape[0] - x_shift + else: + x = i - x_shift + if j - y_shift >= shape[1] / 2: + y = j - shape[1] - y_shift + else: + y = j - y_shift + if k - z_shift >= shape[2] / 2: + z = k - shape[2] - z_shift + else: + z = k - z_shift + r = np.dot(transition_matrix, np.array([x, y, z])) / bohr_radius + for o, orbital in enumerate(acc_orbitals): + orbital[i][j][k] = tip_types.orbitals(orb_type)[o](r) + return acc_orbitals + + + def calculate_2D_ECSTM(self, z_position, tip_type='oxygen', dir='ECSTM', cutoff_in_Angstroms=5, all_z=False, from_CD=False): + """ + This function calculate 2D ECSTM images using GerisherMarcus module + :param z_position: position of tip under the investigated surface + :param tip_type: Type of tip orbital. Currenty only "oxygen" is available + :param dir: directiry to save images + :param cutoff_in_Angstroms: Cutoff over x,y and z, when overlap integral is calculated. + E.g. for x direction area of integration will be from x-cutoff to x+cutoff + :return: + """ + + print(f"Starting to calculate 2D ECSTM; tip_type = {tip_type};") + xlen, ylen, zlen, elen = np.shape(self.WF_ijke) + b1, b2, b3 = self._get_basis_vectors() + bn1 = b1 / xlen + bn2 = b2 / ylen + bn3 = b3 / zlen + + print (bn1, bn2, xlen, ylen) + + if b3[0] != 0.0 or b3[1] != 0.0: + print("WARNING! You z_vector is not perpendicular to XY plane, Check calculate_2D_STM function") + + z = int(zlen // 2 + z_position // np.linalg.norm(bn3)) + real_z_position = z_position // np.linalg.norm(bn3) * np.linalg.norm(bn3) + print(f"Real z_position of tip = {real_z_position}") + + R = [] + for j in range(ylen): + for i in range(xlen): + R.append(i * bn1 + j * bn2) + X = np.array([x[0] for x in R]) + Y = np.array([x[1] for x in R]) + + if any(tip_type == kw for kw in self.AVAILABLE_TIPS_TYPES): + cutoff = int(cutoff_in_Angstroms // np.linalg.norm(bn1)) + if cutoff > xlen // 2 or cutoff > ylen // 2: + print("ERROR: Cutoff should be less than 1/2 of each dimension of the cell. " + "Try to reduce cutoff. Otherwise, result could be unpredictible") + print(f"Cutoff in int = {cutoff}") + ECSTM_ij = np.zeros((xlen, ylen)) + acc_orbitals = self.generate_acceptor_orbitals(tip_type, (xlen, ylen, zlen), z_shift=z) + if all_z == True: + zmin = 0 + zmax = zlen + elif z - cutoff >= 0 and z + cutoff <= zlen: + zmin = z - cutoff + zmax = z + cutoff + else: + print("Can't reduce integrating area in z dimention. " + "Will calculate overlapping for all z. You can ignore this message " + "if you don't care about efficiency") + zmin = 0 + zmax = zlen + self._calculate_distributions() + for e in range(elen): + if self.y_redox[e] < self.threshold_value or self.y_fermi[e] < self.threshold_value: + continue + overlap_integrals_squared = self._get_overlap_integrals_squared(e, cutoff, acc_orbitals, zmin, zmax) + matrix_elements_squared = overlap_integrals_squared * self.linear_constant * np.linalg.norm(bn3)**3 + #print ('Hif = ', matrix_elements_squared, 'eV') + #kappa = self._get_kappa(matrix_elements_squared) + #ECSTM_ij += kappa * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE * 2 * math.pi *\ + # self.ELEM_CHARGE / self.PLANCK_CONSTANT + ECSTM_ij += 2 * np.pi / self.PLANCK_CONSTANT * matrix_elements_squared * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE + + + + elif tip_type == 's': + ECSTM_ij = np.zeros((xlen, ylen)) + self._calculate_distributions() + for e in range(elen): + if self.y_redox[e] < self.threshold_value or self.y_fermi[e] < self.threshold_value: + continue + if from_CD == True: + matrix_elements_squared = self.CD_ijke[:, :, z, e] + ECSTM_ij += 2 * np.pi / self.PLANCK_CONSTANT * matrix_elements_squared * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE + else: + matrix_elements_squared = np.abs(self.WF_ijke[:, :, z, e]) ** 2 + #print ('Hif = ', matrix_elements_squared, 'eV') + #kappa = self._get_kappa(matrix_elements_squared) + #ECSTM_ij += kappa * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE * 2 * math.pi *\ + # self.ELEM_CHARGE / self.PLANCK_CONSTANT\ + #TODO - check formula!!! + ECSTM_ij += 2 * np.pi / self.PLANCK_CONSTANT * matrix_elements_squared * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE + + + elif tip_type == 'pz': + ECSTM_ij = np.zeros((xlen, ylen)) + self._calculate_distributions() + for e in range(elen): + if self.y_redox[e] < self.threshold_value or self.y_fermi[e] < self.threshold_value: + continue + grad_z_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=2) + matrix_elements_squared = (np.abs(grad_z_WF_for_e[:, :, z])) ** 2 + print ('Hif = ', matrix_elements_squared, 'eV') + #kappa = self._get_kappa(matrix_elements_squared) + #ECSTM_ij += kappa * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE * 2 * math.pi *\ + # self.ELEM_CHARGE / self.PLANCK_CONSTANT + ECSTM_ij += 2 * np.pi / self.PLANCK_CONSTANT * matrix_elements_squared * self.y_fermi[e] * self.DOS[e] * self.y_redox[e] * self.dE + + if from_CD: + cd_flag='from_CD' + else: + cd_flag='' + filename = f"ecstm_{'%.2f'%real_z_position}_{tip_type}_{cd_flag}_{self.V_std}_{self.overpot}_{self.lambda_}" + self._plot_contour_map(ECSTM_ij, X, Y, dir, filename) + np.save(dir+'/'+filename, ECSTM_ij) + + + def calculate_2D_STM(self, STM_energy_range, z_position, tip_type='s', dir='STM_2D', cutoff_in_Angstroms=5, all_z=False, from_CD=False): + """ + Function for calculation 2D STM images + :param STM_energy_range: Energy range regarding Fermi level + :param z_position: Position of tip under the surface. This distance is in Angstroms assuming + that investigated surface XY is in the center of calculation cell (the middle of z axes) + :param tip_type: type of tip orbital + :param dir: directory for saving images + :param cutoff_in_Angstroms: Cutoff over x,y and z, when overlap integral is calculated. + E.g. for x direction area of integration will be from x-cutoff to x+cutoff + :return: + """ + emin = int((STM_energy_range[0] - self.energy_range[0]) / self.dE) + emax = int((STM_energy_range[1] - self.energy_range[0]) / self.dE) + print(f"Starting to calculate 2D STM; tip_type = {tip_type}; STM energy range = {STM_energy_range}") + e_array = np.arange(emin, emax) + xlen, ylen, zlen, elen = np.shape(self.WF_ijke) + b1, b2, b3 = self._get_basis_vectors() + bn1 = b1 / xlen + bn2 = b2 / ylen + bn3 = b3 / zlen + + if b3[0] != 0.0 or b3[1] != 0.0 : + print("WARNING! You z_vector is not perpendicular to XY plane, Check calculate_2D_STM function") + + z = int(zlen // 2 + z_position // np.linalg.norm(bn3)) + real_z_position = z_position // np.linalg.norm(bn3) * np.linalg.norm(bn3) + print(f"Real z_position of tip = {real_z_position}") + + R = [] + for j in range(ylen): + for i in range(xlen): + R.append(i * bn1 + j * bn2) + X = np.array([x[0] for x in R]) + Y = np.array([x[1] for x in R]) + + if any(tip_type == kw for kw in self.AVAILABLE_TIPS_TYPES): + cutoff = int(cutoff_in_Angstroms // np.linalg.norm(bn1)) + if cutoff > xlen//2 or cutoff > ylen//2: + print("ERROR: Cutoff should be less than 1/2 of each dimension of the cell. " + "Try to reduce cutoff. Otherwise, result could be unpredictible") + print (f"Cutoff in int = {cutoff}") + STM_ij = np.zeros((xlen, ylen)) + acc_orbitals = self.generate_acceptor_orbitals(tip_type, (xlen, ylen, zlen), z_shift=z) + if all_z == True: + zmin = 0 + zmax = zlen + elif z - cutoff >=0 and z + cutoff <= zlen: + zmin = z-cutoff + zmax = z+cutoff + else: + print("Can't reduce integrating area in z dimention. " + "Will calculate overlapping for all z. You can ignore this message " + "if you don't care about efficiency") + zmin = 0 + zmax = zlen + for e in e_array: + overlap_integrals_squared = self._get_overlap_integrals_squared(e, cutoff, acc_orbitals, zmin, zmax) + STM_ij += overlap_integrals_squared + + elif tip_type == 's': + if from_CD == True: + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + STM_ij += self.CD_ijke[:, :, z, e] + else: + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + STM_ij += np.abs(self.WF_ijke[:, :, z, e])**2 + + elif tip_type == 'pz': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_z_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=2) + STM_ij += (np.abs(grad_z_WF_for_e[:, :, z])) ** 2 + + elif tip_type == 'px': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=0) + STM_ij += (np.abs(grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p30': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=1) + STM_ij += (np.abs(grad_y_WF_for_e + grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p60': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=1) + STM_ij += (np.abs(grad_y_WF_for_e)) ** 2 + + elif tip_type == 'p90': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=1) + STM_ij += (np.abs(grad_y_WF_for_e - grad_x_WF_for_e / 2.0)) ** 2 + + elif tip_type == 'p120': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=1) + STM_ij += (np.abs(grad_y_WF_for_e - grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p150': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, z, e], axis=1) + STM_ij += (np.abs(grad_y_WF_for_e / 2.0 - grad_x_WF_for_e)) ** 2 + + elif tip_type == 's+pz': + STM_ij = np.zeros((xlen, ylen)) + for e in e_array: + grad_z_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=2) + STM_ij += (np.abs(self.WF_ijke[:, :, z, e] + grad_z_WF_for_e[:, :, z])) ** 2 + + if from_CD: + cd_flag='from_CD' + else: + cd_flag='' + filename = 'stm_' + str('%.2f' % real_z_position) + '_' + tip_type + '_' + cd_flag + self._plot_contour_map(STM_ij, X, Y, dir, filename) + np.save(dir+'/'+filename, STM_ij) + + + def calculate_3D_STM(self, STM_energy_range, tip_type='s', dir='STM_3D', format='cube', from_CD=False): + emin = int((STM_energy_range[0] - self.energy_range[0]) / self.dE) + emax = int((STM_energy_range[1] - self.energy_range[0]) / self.dE) + print ('Starting to calculate 3D STM; tip_type ='+tip_type+'; STM energy range = ', STM_energy_range) + e_array = np.arange(emin, emax) + xlen, ylen, zlen, elen = np.shape(self.WF_ijke) + + if tip_type == 's': + if from_CD == True: + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + STM_ijk += self.CD_ijke[:, :, :, e] + else: + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + STM_ijk += np.abs(self.WF_ijke[:, :, :, e]) ** 2 + + elif tip_type == 'pz': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_z_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=2) + STM_ijk += (np.abs(grad_z_WF_for_e)) ** 2 + + elif tip_type == 'px': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=0) + STM_ijk += (np.abs(grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p30': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=1) + STM_ijk += (np.abs(grad_y_WF_for_e + grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p60': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=1) + STM_ijk += (np.abs(grad_y_WF_for_e)) ** 2 + + elif tip_type == 'p90': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=1) + STM_ijk += (np.abs(grad_y_WF_for_e - grad_x_WF_for_e / 2.0)) ** 2 + + elif tip_type == 'p120': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=1) + STM_ijk += (np.abs(grad_y_WF_for_e - grad_x_WF_for_e)) ** 2 + + elif tip_type == 'p150': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_x_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=0) + grad_y_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=1) + STM_ijk += (np.abs(grad_y_WF_for_e / 2.0 - grad_x_WF_for_e)) ** 2 + + elif tip_type == 's+pz': + STM_ijk = np.zeros((xlen, ylen, zlen)) + for e in e_array: + grad_z_WF_for_e = np.gradient(self.WF_ijke[:, :, :, e], axis=2) + STM_ijk += (np.abs(self.WF_ijke[:, :, :, e] + grad_z_WF_for_e)) ** 2 + + if not os.path.exists(dir): + print(f"Directory {dir} does not exist. Creating directory") + os.mkdir(dir) + + filename = 'stm_'+str(STM_energy_range[0])+'_'+str(STM_energy_range[1])+'_'+tip_type + if format == 'vasp': + self.save_as_vasp(STM_ijk, filename, dir) + elif format == 'cube': + self.save_as_cube(STM_ijk, filename, dir) + + +if __name__=="__main__": + t = time.time() + stm = STM(path_to_data='Saved_data', poscar_path='../POSCAR') + stm.load_data() + + ###CALCULATE 2D STM IMAGES### + #stm.calculate_2D_STM((-0.5, 0.0), 3.5, tip_type='oxygen', cutoff_in_Angstroms=5) + #stm.calculate_2D_STM((-0.5, 0.0), 3.0, tip_type='s') + #stm.calculate_2D_STM((-0.5, 0.0), 3.0, tip_type='pz') + #stm.calculate_2D_STM((-0.5, 0.0), 3.0, tip_type='s+pz') + #stm.calculate_2D_STM((-0.5, 0.0), 4.5, tip_type='IrCl6', cutoff_in_Angstroms=8) + #stm.calculate_2D_STM((-0.5, 0.0), 5.5, tip_type='RuNH3_6_NNN_plane', cutoff_in_Angstroms=8) + + ###CALCULATE 2D ECSTM IMAGES### + stm.load_data_for_ecstm(outcar_path='../OUTCAR', locpot_path='../LOCPOT') + + #for V_std in [-1.0, -0.5, 0.0, 0.5, 1.0]: + #for V_std in [-0.5]: + # stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_=0.9, V_std=V_std, + # overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + # stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + # plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + # #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='IrCl6', cutoff_in_Angstroms=6) + # #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='s') + # #stm.calculate_2D_ECSTM(z_position=3.5, tip_type='pz') + # stm.calculate_2D_ECSTM(z_position=4.5, tip_type='s') + + + #stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_=1.63, V_std=-0.6, + # overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + #stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + # plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + #stm.calculate_2D_ECSTM(z_position=3.5, tip_type='oxygen', cutoff_in_Angstroms=5) + + + #stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_=0.8, V_std=0.1, + # overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + #stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + # plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + #stm.calculate_2D_ECSTM(z_position=5.5, tip_type='RuNH3_6_NNN_plane', cutoff_in_Angstroms=8) + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='pz') + #stm.calculate_2D_ECSTM(z_position=5.0, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=5.0, tip_type='pz') + #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='pz') + + stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_=1.2, V_std=0.87, + overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + stm.calculate_2D_ECSTM(z_position=5.5, tip_type='IrCl6', cutoff_in_Angstroms=6) + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='pz') + #stm.calculate_2D_ECSTM(z_position=5.0, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=5.0, tip_type='pz') + #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='s') + #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='pz') + + #stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_=0.9, V_std=0.0, + # overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + #stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + # plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='oxygen', cutoff_in_Angstroms=5) + + + #stm.set_ecstm_parameters(C_EDL=20, T=298, lambda_= 1.0, V_std=-0.5, + # overpot=0, effective_freq = 1E13, linear_constant=26, threshold_value=1e-5) + #stm.plot_distributions(E_range=[-7, 4], dE=0.05, sigma=1, fill_area_lower_Fermi_lvl=True, + # plot_Fermi_Dirac_distib=False, plot_redox_distrib=True) + #stm.calculate_2D_ECSTM(z_position=3.0, tip_type='oxygen', cutoff_in_Angstroms=5) + #stm.calculate_2D_ECSTM(z_position=5, tip_type='RuNH3_6_NNN_plane', cutoff_in_Angstroms=8, all_z=True) + #stm.calculate_2D_ECSTM(z_position=7, tip_type='RuNH3_6_NNN_plane', cutoff_in_Angstroms=8, all_z=True) + + + #stm.calculate_2D_ECSTM(z_position=4.5, tip_type='oxygen', cutoff_in_Angstroms=5) + #stm.calculate_2D_ECSTM(z_position=3.5, tip_type='oxygen', cutoff_in_Angstroms=5) + + ##CACLULATE 3D STM IMAGE OPENABLE WITH VESTA PACKAGE### + #stm.calculate_3D_STM((-0.5, 0.0), tip_type='s', format='cube') + #stm.calculate_3D_STM((0.0, 0.5), tip_type='s', format='cube') + + + ###CHECK OXYGEN ORBITAL GENERATION### + #acc_orbitals = stm.generate_acceptor_orbitals('RuNH3_6_NNN_plane', np.shape(stm.WF_ijke)[0:3], z_shift = 20, x_shift=50, y_shift=50) + #for i, orbitals in enumerate(acc_orbitals): + # stm.save_as_cube(orbitals, 'RuNH3_NNN'+str(i), 'orbitals') + #acc_orbitals = stm.generate_acceptor_orbitals('RuNH3_6', np.shape(stm.WF_ijke)[0:3], z_shift = 20, x_shift=50, y_shift=50) + #for i, orbitals in enumerate(acc_orbitals): + # stm.save_as_cube(orbitals, 'RuNH3_standart_orient'+str(i), 'orbitals') + #acc_orbitals = stm.generate_acceptor_orbitals('RuNH3_6_perpendicular', np.shape(stm.WF_ijke)[0:3], z_shift = 20, x_shift=50, y_shift=50) + #for i, orbitals in enumerate(acc_orbitals): + # stm.save_as_cube(orbitals, 'RuNH3_perpendicular'+str(i), 'orbitals') + #acc_orbitals = stm.generate_acceptor_orbitals('oxygen_parallel_y', np.shape(stm.WF_ijke)[0:3], z_shift = 20, x_shift=50, y_shift=50) + #for i, orbitals in enumerate(acc_orbitals): + # stm.save_as_vasp(orbitals, 'ox_par_y_orb_'+str(i), 'orbitals') + + #print(f"Job done! It takes: {time.time()-t} sec") \ No newline at end of file diff --git a/electrochemistry/echem/eltransfer/tip_types.py b/electrochemistry/echem/eltransfer/tip_types.py new file mode 100644 index 0000000..33eb1db --- /dev/null +++ b/electrochemistry/echem/eltransfer/tip_types.py @@ -0,0 +1,398 @@ +import numpy as np +import math + + +def read_orbital_data(filename): + data=[] + with open(filename) as inp: + lines = inp.readlines() + for line in lines: + arr = line.strip().split() + try: + if arr[0] == 'GTF:': + a = list(line[44:61]) + for n, i in enumerate(a): + if i=='D': + a[n]='E' + a = float(''.join(a)) + if a!=0: + b = list(line[65:79]) + for n, i in enumerate(b): + if i == 'D': + b[n] = 'E' + b = float(''.join(b)) + type = line[32:36].strip() + type = type.replace(" ", "") + cen = line[18:21] + data.append([int(cen)-1, type, a, b]) + except: + pass + return data + + +def get_mol_orbital(data, centers): + def inner_func(r): + r = np.array(r) + result = 0 + for dat in data: + c_num, type, weight, exp = dat + c = centers[c_num] + R2center = (np.linalg.norm(r - c)) ** 2 + if type == 'S': + result += weight * math.exp(-exp * R2center) + elif type == 'X': + result += weight * r[0] * math.exp(-exp * R2center) + elif type == 'Y': + result += weight * r[1] * math.exp(-exp * R2center) + elif type == 'Z': + result += weight * r[2] * math.exp(-exp * R2center) + elif type == 'XX': + result += weight * r[0] * r[0] * math.exp(-exp * R2center) + elif type == 'YY': + result += weight * r[1] * r[1] * math.exp(-exp * R2center) + elif type == 'ZZ': + result += weight * r[2] * r[2] * math.exp(-exp * R2center) + elif type == 'XY': + result += weight * r[0] * r[1] * math.exp(-exp * R2center) + elif type == 'XZ': + result += weight * r[0] * r[2] * math.exp(-exp * R2center) + elif type == 'YZ': + result += weight * r[1] * r[2] * math.exp(-exp * R2center) + else: + print('Error! This type is not described! type = ', type) + return result + return inner_func + + +def orbitals(tip_type): + + if tip_type == 'oxygen': + O2_centers = [[0, 0, -1.188061], [0, 0, 1.188061]] + O2_26_data = [[0, 'X', 1.59780706, 15.539616], [0, 'X', 1.23102421, 3.5999336],\ + [0, 'X', 0.540485934, 1.0137618], [0, 'X', 0.116494955, 0.27000582],\ + [1, 'X', -1.59780706, 15.539616], [1, 'X', -1.23102421, 3.5999336],\ + [1, 'X', -0.540485934, 1.0137618], [1, 'X', -0.116494955, 0.27000582]] + O2_27_data = [[0, 'Y', 1.59780706, 15.539616], [0, 'Y', 1.23102421, 3.5999336],\ + [0, 'Y', 0.540485934, 1.0137618], [0, 'Y', 0.116494955, 0.27000582],\ + [1, 'Y', -1.59780706, 15.539616], [1, 'Y', -1.23102421, 3.5999336],\ + [1, 'Y', -0.540485934, 1.0137618], [1, 'Y', -0.116494955, 0.27000582]] + O2_POMO_26 = get_mol_orbital(O2_26_data, O2_centers) + O2_POMO_27 = get_mol_orbital(O2_27_data, O2_centers) + return [O2_POMO_26, O2_POMO_27] + + elif tip_type == 'IrCl6': + IrCl6_centers = [[0.0, 0.0, 0.0], [0.0, 0.0, 4.791539], [0.0, 4.791539, 0.0], [-4.791539, 0.0, 0.0],\ + [0.0, 0.0, -4.791539], [0.0, -4.791539, 0.0], [4.791539, 0.0, 0.0]] + IrCl6_29_data = [[0, 'YZ', 1.53018648, 1.24], [0, 'YZ', 0.316517948, 0.4647], [0, 'YZ', 0.0244957551, 0.1529],\ + [1, 'Y', 0.143821066, 6.296], [1, 'Y', -0.129983297, 0.6333], [1, 'Y', -0.0361555127, 0.1819],\ + [2, 'Z', 0.143821066, 6.296], [2, 'Z', -0.129983297, 0.6333], [2, 'Z', -0.0361555127, 0.1819],\ + [4, 'Y', -0.143821066, 6.296], [4, 'Y', 0.129983297, 0.6333], [4, 'Y', 0.0361555127, 0.1819],\ + [5, 'Z', -0.143821066, 6.296], [5, 'Z', 0.129983297, 0.6333], [5, 'Z', 0.0361555127, 0.1819]] + IrCl6_30_data = [[0, 'XZ', 1.53018648, 1.24], [0, 'XZ', 0.316517948, 0.4647], [0, 'XZ', 0.0244957551, 0.1529],\ + [1, 'X', 0.143821066, 6.296], [1, 'X', -0.129983297, 0.6333], [1, 'X', -0.0361555127, 0.1819],\ + [3, 'Z', -0.143821066, 6.296], [3, 'Z', 0.129983297, 0.6333], [3, 'Z', 0.0361555127, 0.1819],\ + [4, 'X', -0.143821066, 6.296], [4, 'X', 0.129983297, 0.6333], [4, 'X', 0.0361555127, 0.1819],\ + [6, 'Z', 0.143821066, 6.296], [6, 'Z', -0.129983297, 0.6333], [6, 'Z', -0.0361555127, 0.1819]] + IrCl6_31_data = [[0, 'XY', 1.53018648, 1.24], [0, 'XY', 0.316517948, 0.4647], [0, 'XY', 0.0244957551, 0.1529],\ + [2, 'X', 0.143821066, 6.296], [2, 'X', -0.129983297, 0.6333], [2, 'X', -0.0361555127, 0.1819],\ + [3, 'Y', -0.143821066, 6.296], [3, 'Y', 0.129983297, 0.6333], [3, 'Y', 0.0361555127, 0.1819],\ + [5, 'X', -0.143821066, 6.296], [5, 'X', 0.129983297, 0.6333], [5, 'X', 0.0361555127, 0.1819],\ + [6, 'Y', 0.143821066, 6.296], [6, 'Y', -0.129983297, 0.6333], [6, 'Y', -0.0361555127, 0.1819]] + IrCl6_29 = get_mol_orbital(IrCl6_29_data, IrCl6_centers) + IrCl6_30 = get_mol_orbital(IrCl6_30_data, IrCl6_centers) + IrCl6_31 = get_mol_orbital(IrCl6_31_data, IrCl6_centers) + return [IrCl6_29, IrCl6_30, IrCl6_31] + + elif tip_type == 'RuNH3_6': + RuNH3_6_centers = [[-1.73717655E-03, 2.23398325E-03, 5.95596999E-04], [2.80310681E+00, 1.05571952E+00, -2.92279419E+00],\ + [3.11970961E+00, -3.93834154E-01, -4.17275494E+00], [2.20095082E+00, 2.57871173E+00, -3.96265199E+00],\ + [2.86486865E+00, 6.10478919E-01, 2.99160626E+00], [2.39084949E+00, -2.98868166E-01, 4.63779676E+00],\ + [4.60991448E+00, -5.89373268E-02, 2.47213750E+00], [-1.16539862E+00, 4.01564374E+00, 3.25100126E-01],\ + [-1.81856108E+00, 4.42909277E+00, 2.10458406E+00], [3.14711646E-01, 5.21963568E+00, -3.05318533E-02],\ + [1.21468221E+00, -3.99589459E+00, -3.05565040E-01], [1.28176071E+00, -4.84983673E+00, 1.43473405E+00],\ + [2.84949113E-02, -5.05488013E+00, -1.41702627E+00], [-2.87292734E+00, -6.18033007E-01, -2.98146293E+00],\ + [-3.64380554E+00, -2.39428507E+00, -2.87082722E+00], [-4.34685477E+00, 6.34642890E-01, -2.85350843E+00],\ + [-2.83649579E+00, -1.07571542E+00, 2.88962265E+00], [-2.30623961E+00, -5.65363155E-01, 4.68553427E+00],\ + [-4.54655856E+00, -2.25539186E-01, 2.54576816E+00], [-3.15571140E+00, -2.98787230E+00, 2.91511808E+00],\ + [-2.12017233E+00, -4.36184326E-01, -4.75944808E+00], [2.98933039E+00, -4.14797331E+00, -1.07307692E+00],\ + [4.52142190E+00, 1.53602082E+00, -2.16060783E+00], [3.08027187E+00, 2.48844379E+00, 3.42328804E+00],\ + [-2.57792824E+00, 4.48333677E+00, -9.20281760E-01]] + RuNH3_6_35_data = [[0, 'S', -5.90938527e-05, 1.508], [0, 'S', -6.69986041e-05, 0.5129], [0, 'S', 7.19232404e-05, 0.1362],\ + [0, 'S', 0.000667825176, 2.565], [0, 'S', -0.00057234006, 1.508], [0, 'S', -0.000107459153, 0.5129],\ + [0, 'S', 3.48252636e-05, 0.0417], [0, 'X', -0.000852926268, 4.859], [0, 'X', 0.00119048253, 1.219],\ + [0, 'X', 0.000164935069, 0.4413], [0, 'Y', -6.78621664e-05, 4.859], [0, 'Y', 9.47194692e-05, 1.219],\ + [0, 'Y', 1.31228824e-05, 0.4413], [0, 'Z', 0.000373774035, 4.859], [0, 'Z', -0.000521699794, 1.219],\ + [0, 'Z', -7.22787521e-05, 0.4413], [0, 'X', -0.000230489569, 0.5725], [0, 'X', 0.000240730695, 0.083],\ + [0, 'Y', 0.000424795214, 0.5725], [0, 'Y', -0.000443669739, 0.083], [0, 'Z', -0.000188882268, 0.5725],\ + [0, 'Z', 0.000197274696, 0.083], [0, 'X', -1.04499827e-05, 0.025], [0, 'Y', 2.0331508e-05, 0.025],\ + [0, 'Z', -8.67202565e-06, 0.025], [0, 'XX', -0.295461307, 4.195], [0, 'XX', -0.442053419, 1.377],\ + [0, 'XX', -0.0792638374, 0.4828], [0, 'YY', -0.0672194557, 4.195], [0, 'YY', -0.100570158, 1.377],\ + [0, 'YY', -0.0180330618, 0.4828], [0, 'ZZ', 0.362680763, 4.195], [0, 'ZZ', 0.542623577, 1.377],\ + [0, 'ZZ', 0.0972968992, 0.4828], [0, 'XY', 0.0475038166, 4.195], [0, 'XY', 0.071072672, 1.377],\ + [0, 'XY', 0.0127439184, 0.4828], [0, 'XZ', -0.360816255, 4.195], [0, 'XZ', -0.539834, 1.377],\ + [0, 'XZ', -0.0967967049, 0.4828], [0, 'YZ', 1.21237734, 4.195], [0, 'YZ', 1.81389419, 1.377],\ + [0, 'YZ', 0.325246244, 0.4828], [0, 'XX', -0.00640014621, 0.1501], [0, 'YY', -0.0015460197, 0.1501],\ + [0, 'ZZ', 0.00794616591, 0.1501], [0, 'XY', 0.000762713575, 0.1501], [0, 'XZ', -0.0078740316, 0.1501],\ + [0, 'YZ', 0.0264934952, 0.1501], [1, 'S', 8.84456152e-05, 5909.0], [1, 'S', 0.000163160035, 887.5],\ + [1, 'S', 0.000263459435, 204.7], [1, 'S', 0.000357001585, 59.84], [1, 'S', 0.000372065476, 20.0],\ + [1, 'S', 0.000216286771, 7.193], [1, 'S', 3.36894315e-05, 2.686], [1, 'S', 0.000104934209, 7.193],\ + [1, 'S', -0.000120618546, 0.7], [1, 'S', -0.000271470039, 0.2133], [1, 'X', 0.00260803484, 26.79],\ + [1, 'X', 0.0025401732, 5.956], [1, 'X', 0.00178461332, 1.707], [1, 'X', 0.00067760306, 0.5314],\ + [1, 'Y', 0.0525694372, 26.79], [1, 'Y', 0.0512015687, 5.956], [1, 'Y', 0.0359719573, 1.707],\ + [1, 'Y', 0.0136582575, 0.5314], [1, 'Z', 0.0190111972, 26.79], [1, 'Z', 0.0185165217, 5.956],\ + [1, 'Z', 0.013008889, 1.707], [1, 'Z', 0.0049393686, 0.5314], [1, 'X', -0.000755895033, 0.1654],\ + [1, 'Y', 0.00215785904, 0.1654], [1, 'Z', -4.18680836e-06, 0.1654], [2, 'S', -0.00652499257, 19.2406],\ + [2, 'S', -0.0111143259, 2.8992], [2, 'S', -0.0128500417, 0.6534], [2, 'S', -0.00736568257, 0.1776],\ + [3, 'S', 0.00283887518, 19.2406], [3, 'S', 0.00483558925, 2.8992], [3, 'S', 0.00559075956, 0.6534],\ + [3, 'S', 0.0019287417, 0.1776], [4, 'S', -4.25579402e-05, 5909.0], [4, 'S', -7.85087534e-05, 887.5],\ + [4, 'S', -0.000126770455, 204.7], [4, 'S', -0.000171780727, 59.84], [4, 'S', -0.000179029116, 20.0],\ + [4, 'S', -0.000104072084, 7.193], [4, 'S', -1.62105584e-05, 2.686], [4, 'S', -2.38121517e-05, 7.193],\ + [4, 'S', 2.73713134e-05, 0.7], [4, 'S', 0.000279429803, 0.2133], [4, 'X', 0.0263895084, 26.79],\ + [4, 'X', 0.0257028475, 5.956], [4, 'X', 0.0180576837, 1.707], [4, 'X', 0.00685635457, 0.5314],\ + [4, 'Y', -0.0427381048, 26.79], [4, 'Y', -0.0416260498, 5.956], [4, 'Y', -0.0292446213, 1.707],\ + [4, 'Y', -0.0111039431, 0.5314], [4, 'Z', -0.0163681686, 26.79], [4, 'Z', -0.0159422652, 5.956],\ + [4, 'Z', -0.0112003303, 1.707], [4, 'Z', -0.00425267367, 0.5314], [4, 'X', -0.000588236873, 0.1654],\ + [4, 'Y', 0.000383927762, 0.1654], [4, 'Z', 0.000887710294, 0.1654], [5, 'S', -0.00112688506, 19.2406],\ + [5, 'S', -0.00191947617, 2.8992], [5, 'S', -0.00221923931, 0.6534], [5, 'S', -0.00251590545, 0.1776],\ + [6, 'S', 0.00787639039, 19.2406], [6, 'S', 0.0134162252, 2.8992], [6, 'S', 0.0155114269, 0.6534],\ + [6, 'S', 0.0117906265, 0.1776], [7, 'S', 0.000290643176, 5909.0], [7, 'S', 0.000536163953, 887.5],\ + [7, 'S', 0.000865760125, 204.7], [7, 'S', 0.00117315114, 59.84], [7, 'S', 0.00122265294, 20.0],\ + [7, 'S', 0.000710744947, 7.193], [7, 'S', 0.000110707618, 2.686], [7, 'S', 0.000580000402, 7.193],\ + [7, 'S', -0.000666692074, 0.7], [7, 'S', -0.000791507988, 0.2133], [7, 'X', -0.00114263758, 26.79],\ + [7, 'X', -0.00111290589, 5.956], [7, 'X', -0.000781878451, 1.707], [7, 'X', -0.000296872842, 0.5314],\ + [7, 'Y', 0.00554095051, 26.79], [7, 'Y', 0.00539677374, 5.956], [7, 'Y', 0.00379153451, 1.707],\ + [7, 'Y', 0.00143961459, 0.5314], [7, 'Z', -0.0664334707, 26.79], [7, 'Z', -0.064704857, 5.956],\ + [7, 'Z', -0.0454587704, 1.707], [7, 'Z', -0.0172603227, 0.5314], [7, 'X', 0.000922022693, 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2.8992], [15, 'S', 0.00316189609, 0.6534],\ + [15, 'S', 0.00209218298, 0.1776], [16, 'S', 0.00056041656, 5909.0], [16, 'S', 0.00103382836, 887.5],\ + [16, 'S', 0.00166935387, 204.7], [16, 'S', 0.00226206353, 59.84], [16, 'S', 0.00235751262, 20.0],\ + [16, 'S', 0.00137045446, 7.193], [16, 'S', 0.000213465815, 2.686], [16, 'S', 0.00123513498, 7.193],\ + [16, 'S', -0.00141974851, 0.7], [16, 'S', -0.00113528459, 0.2133], [16, 'X', 0.0251517247, 26.79],\ + [16, 'X', 0.0244972713, 5.956], [16, 'X', 0.0172106992, 1.707], [16, 'X', 0.00653476148, 0.5314],\ + [16, 'Y', 0.0249511719, 26.79], [16, 'Y', 0.0243019368, 5.956], [16, 'Y', 0.0170734658, 1.707],\ + [16, 'Y', 0.00648265511, 0.5314], [16, 'Z', 0.0387229602, 26.79], [16, 'Z', 0.0377153802, 5.956],\ + [16, 'Z', 0.0264971578, 1.707], [16, 'Z', 0.0100607537, 0.5314], [16, 'X', -0.000516896597, 0.1654],\ + [16, 'Y', 0.000704840718, 0.1654], [16, 'Z', -0.000725627747, 0.1654], [17, 'S', 0.00856706598, 19.2406],\ + [17, 'S', 0.0145926853, 2.8992], [17, 'S', 0.0168716139, 0.6534], [17, 'S', 0.0131577385, 0.1776],\ + [18, 'S', -0.00424743898, 19.2406], [18, 'S', -0.00723486203, 2.8992], [18, 'S', -0.00836472495, 0.6534],\ + [18, 'S', -0.00641875413, 0.1776], [19, 'S', -0.00404193473, 19.2406], [19, 'S', -0.006884817, 2.8992],\ + [19, 'S', -0.00796001365, 0.6534], [19, 'S', -0.0048262046, 0.1776], [20, 'S', 0.00765131699, 19.2406],\ + [20, 'S', 0.0130328471, 2.8992], [20, 'S', 0.0150681769, 0.6534], [20, 'S', 0.0107127476, 0.1776],\ + [21, 'S', 0.00394124012, 19.2406], [21, 'S', 0.00671329916, 2.8992], [21, 'S', 0.00776171, 0.6534],\ + [21, 'S', 0.00637671339, 0.1776], [22, 'S', -0.0080669874, 19.2406], [22, 'S', -0.013740878, 2.8992],\ + [22, 'S', -0.0158867805, 0.6534], [22, 'S', -0.0112089415, 0.1776], [23, 'S', -0.00703771987, 19.2406],\ + [23, 'S', -0.0119876783, 2.8992], [23, 'S', -0.013859785, 0.6534], [23, 'S', -0.00968297661, 0.1776],\ + [24, 'S', 0.00557469287, 19.2406], [24, 'S', 0.00949563585, 2.8992], [24, 'S', 0.0109785621, 0.6534],\ + [24, 'S', 0.00747695987, 0.1776]] + RuNH3_6_37_data = [[0, 'S', 6.46572809e-05, 1.508], [0, 'S', 7.33062301e-05, 0.5129], [0, 'S', -7.86944994e-05, 0.1362],\ + [0, 'S', -0.000705332604, 2.565], [0, 'S', 0.000604484705, 1.508], [0, 'S', 0.00011349444, 0.5129],\ + [0, 'S', -5.48831361e-05, 0.0417], [0, 'X', -0.00067295965, 4.859], [0, 'X', 0.000939291866, 1.219],\ + [0, 'X', 0.000130133929, 0.4413], [0, 'Y', 0.000629472821, 4.859], [0, 'Y', -0.000878594579, 1.219],\ + [0, 'Y', -0.00012172464, 0.4413], [0, 'Z', 0.000910094893, 4.859], [0, 'Z', -0.00127027635, 1.219],\ + [0, 'Z', -0.000175990082, 0.4413], [0, 'X', -0.000236679238, 0.5725], [0, 'X', 0.000247195383, 0.083],\ + [0, 'Y', -0.000540292625, 0.5725], [0, 'Y', 0.000564298937, 0.083], [0, 'Z', 0.000564723999, 0.5725],\ + [0, 'Z', -0.000589815847, 0.083], [0, 'X', -1.10741654e-05, 0.025], [0, 'Y', -2.85595029e-05, 0.025],\ + [0, 'Z', 3.006976e-05, 0.025], [0, 'XX', 0.631922415, 4.195], [0, 'XX', 0.94544855, 1.377],\ + [0, 'XX', 0.169526751, 0.4828], [0, 'YY', -0.328395499, 4.195], [0, 'YY', -0.491327797, 1.377],\ + [0, 'YY', -0.0880991412, 0.4828], [0, 'ZZ', -0.303526916, 4.195], [0, 'ZZ', -0.454120753, 1.377],\ + [0, 'ZZ', -0.0814276102, 0.4828], [0, 'XY', -0.799007062, 4.195], [0, 'XY', -1.19543167, 1.377],\ + [0, 'XY', -0.214350794, 0.4828], [0, 'XZ', -0.201426236, 4.195], [0, 'XZ', -0.301363172, 1.377],\ + [0, 'XZ', -0.0540369113, 0.4828], [0, 'YZ', 0.42420367, 4.195], [0, 'YZ', 0.634670864, 1.377],\ + [0, 'YZ', 0.11380174, 0.4828], [0, 'XX', 0.0140554236, 0.1501], [0, 'YY', -0.0072542984, 0.1501],\ + [0, 'ZZ', -0.00680112517, 0.1501], [0, 'XY', -0.017662346, 0.1501], [0, 'XZ', -0.00442890466, 0.1501],\ + [0, 'YZ', 0.00925994787, 0.1501], [1, 'S', -0.000144334932, 5909.0], [1, 'S', -0.000266261843, 887.5],\ + [1, 'S', -0.000429941038, 204.7], [1, 'S', -0.000582593037, 59.84], [1, 'S', -0.000607175891, 20.0],\ + [1, 'S', -0.000352959684, 7.193], [1, 'S', -5.49779862e-05, 2.686], [1, 'S', -0.000458434382, 7.193],\ + [1, 'S', 0.000526955788, 0.7], [1, 'S', 0.000175791862, 0.2133], [1, 'X', -0.0348575911, 26.79],\ + [1, 'X', -0.0339505889, 5.956], [1, 'X', -0.023852182, 1.707], [1, 'X', -0.00905647809, 0.5314],\ + [1, 'Y', 0.041745699, 26.79], [1, 'Y', 0.0406594666, 5.956], [1, 'Y', 0.0285655427, 1.707],\ + [1, 'Y', 0.0108461026, 0.5314], [1, 'Z', -0.0194515659, 26.79], [1, 'Z', -0.0189454318, 5.956],\ + [1, 'Z', -0.0133102224, 1.707], [1, 'Z', -0.00505378239, 0.5314], [1, 'X', 0.000364263504, 0.1654],\ + [1, 'Y', -0.000219696323, 0.1654], [1, 'Z', -0.000642960835, 0.1654], [2, 'S', -0.00472926304, 19.2406],\ + [2, 'S', -0.00805557555, 2.8992], [2, 'S', -0.00931360867, 0.6534], [2, 'S', -0.00755418466, 0.1776],\ + [3, 'S', 0.00921480538, 19.2406], [3, 'S', 0.0156960102, 2.8992], [3, 'S', 0.0181472442, 0.6534],\ + [3, 'S', 0.012974182, 0.1776], [4, 'S', -1.64347564e-05, 5909.0], [4, 'S', -3.03180143e-05, 887.5],\ + [4, 'S', -4.89554132e-05, 204.7], [4, 'S', -6.63371959e-05, 59.84], [4, 'S', -6.91363327e-05, 20.0],\ + [4, 'S', -4.01898997e-05, 7.193], [4, 'S', -6.26009102e-06, 2.686], [4, 'S', -5.20037054e-05, 7.193],\ + [4, 'S', 5.97766106e-05, 0.7], [4, 'S', -2.91336866e-05, 0.2133], [4, 'X', -0.0356018561, 26.79],\ + [4, 'X', -0.0346754879, 5.956], [4, 'X', -0.024361464, 1.707], [4, 'X', -0.00924984829, 0.5314],\ + [4, 'Y', 0.0194700911, 26.79], [4, 'Y', 0.018963475, 5.956], [4, 'Y', 0.0133228987, 1.707],\ + [4, 'Y', 0.00505859549, 0.5314], [4, 'Z', 0.0298093313, 26.79], [4, 'Z', 0.0290336859, 5.956],\ + [4, 'Z', 0.0203977834, 1.707], [4, 'Z', 0.00774487125, 0.5314], [4, 'X', -0.00181624823, 0.1654],\ + [4, 'Y', 0.000367426852, 0.1654], [4, 'Z', 0.00140796861, 0.1654], [5, 'S', 0.00289171111, 19.2406],\ + [5, 'S', 0.00492558716, 2.8992], [5, 'S', 0.00569481236, 0.6534], [5, 'S', 0.00293981612, 0.1776],\ + [6, 'S', -0.00565730622, 19.2406], [6, 'S', -0.00963635504, 2.8992], [6, 'S', -0.0111412573, 0.6534],\ + [6, 'S', -0.00601759579, 0.1776], [7, 'S', -0.000210847953, 5909.0], [7, 'S', -0.000388961728, 887.5],\ + [7, 'S', -0.000628068248, 204.7], [7, 'S', -0.000851065974, 59.84], [7, 'S', -0.000886977201, 20.0],\ + [7, 'S', -0.000515612028, 7.193], [7, 'S', -8.03131695e-05, 2.686], [7, 'S', -0.000492953053, 7.193],\ + [7, 'S', 0.000566633906, 0.7], [7, 'S', 0.000291422681, 0.2133], [7, 'X', 0.0493648046, 26.79],\ + [7, 'X', 0.0480803214, 5.956], [7, 'X', 0.033779107, 1.707], [7, 'X', 0.0128256502, 0.5314],\ + [7, 'Y', 0.0125337243, 26.79], [7, 'Y', 0.012207594, 5.956], [7, 'Y', 0.00857651553, 1.707],\ + [7, 'Y', 0.00325643269, 0.5314], [7, 'Z', -0.0185032854, 26.79], [7, 'Z', -0.0180218258, 5.956],\ + [7, 'Z', -0.0126613376, 1.707], [7, 'Z', -0.00480740616, 0.5314], [7, 'X', -0.000499509519, 0.1654],\ + [7, 'Y', -0.000173911673, 0.1654], [7, 'Z', 0.00047173766, 0.1654], [8, 'S', -0.00538615124, 19.2406],\ + [8, 'S', -0.00917448403, 2.8992], [8, 'S', -0.0106072562, 0.6534], [8, 'S', -0.00807752979, 0.1776],\ + [9, 'S', 0.00881402738, 19.2406], [9, 'S', 0.0150133462, 2.8992], [9, 'S', 0.0173579691, 0.6534],\ + [9, 'S', 0.0129760346, 0.1776], [10, 'S', 0.000211422777, 5909.0], [10, 'S', 0.000390022135, 887.5],\ + [10, 'S', 0.000629780518, 204.7], [10, 'S', 0.000853386191, 59.84], [10, 'S', 0.000889395322, 20.0],\ + [10, 'S', 0.000517017715, 7.193], [10, 'S', 8.05321232e-05, 2.686], [10, 'S', 0.000563489539, 7.193],\ + [10, 'S', -0.00064771336, 0.7], [10, 'S', -0.000133561341, 0.2133], [10, 'X', -0.0549054694, 26.79],\ + [10, 'X', -0.0534768168, 5.956], [10, 'X', -0.037570446, 1.707], [10, 'X', -0.0142651906, 0.5314],\ + [10, 'Y', -0.0225286335, 26.79], [10, 'Y', -0.0219424334, 5.956], [10, 'Y', -0.0154157831, 1.707],\ + [10, 'Y', -0.00585324655, 0.5314], [10, 'Z', 0.0241438107, 26.79], [10, 'Z', 0.0235155834, 5.956],\ + [10, 'Z', 0.0165210087, 1.707], [10, 'Z', 0.00627289166, 0.5314], [10, 'X', -0.00083675402, 0.1654],\ + [10, 'Y', -0.000482939566, 0.1654], [10, 'Z', 0.0014981449, 0.1654], [11, 'S', 0.00348617662, 19.2406],\ + [11, 'S', 0.00593816816, 2.8992], [11, 'S', 0.00686552737, 0.6534], [11, 'S', 0.0038172112, 0.1776],\ + [12, 'S', 0.00515560836, 19.2406], [12, 'S', 0.00878178954, 2.8992], [12, 'S', 0.010153235, 0.6534],\ + [12, 'S', 0.00750694743, 0.1776], [13, 'S', -5.49524391e-05, 5909.0], [13, 'S', -0.000101373503, 887.5],\ + [13, 'S', -0.000163690857, 204.7], [13, 'S', -0.000221809841, 59.84], [13, 'S', -0.000231169237, 20.0],\ + [13, 'S', -0.000134381852, 7.193], [13, 'S', -2.09316927e-05, 2.686], [13, 'S', -0.000245504263, 7.193],\ + [13, 'S', 0.000282199367, 0.7], [13, 'S', -8.95241297e-05, 0.2133], [13, 'X', 0.0296979085, 26.79],\ + [13, 'X', 0.0289251623, 5.956], [13, 'X', 0.0203215396, 1.707], [13, 'X', 0.00771592209, 0.5314],\ + [13, 'Y', -0.0229310905, 26.79], [13, 'Y', -0.0223344184, 5.956], [13, 'Y', -0.0156911744, 1.707],\ + [13, 'Y', -0.00595781038, 0.5314], [13, 'Z', -0.0240680915, 26.79], [13, 'Z', -0.0234418344, 5.956],\ + [13, 'Z', -0.0164691959, 1.707], [13, 'Z', -0.00625321876, 0.5314], [13, 'X', 0.000248203201, 0.1654],\ + [13, 'Y', -0.00195105995, 0.1654], [13, 'Z', 4.95942547e-05, 0.1654], [14, 'S', -6.3651167e-05, 19.2406],\ + [14, 'S', -0.000108420018, 2.8992], [14, 'S', -0.00012535189, 0.6534], [14, 'S', -0.00142203548, 0.1776],\ + [15, 'S', -0.0050424763, 19.2406], [15, 'S', -0.0085890864, 2.8992], [15, 'S', -0.0099304375, 0.6534],\ + [15, 'S', -0.00595550103, 0.1776], [16, 'S', 0.000175383692, 5909.0], [16, 'S', 0.000323539038, 887.5],\ + [16, 'S', 0.000522428254, 204.7], [16, 'S', 0.000707918148, 59.84], [16, 'S', 0.000737789169, 20.0],\ + [16, 'S', 0.000428886976, 7.193], [16, 'S', 6.68046333e-05, 2.686], [16, 'S', 0.000476517161, 7.193],\ + [16, 'S', -0.000547741369, 0.7], [16, 'S', -0.000331187193, 0.2133], [16, 'X', 0.0423760874, 26.79],\ + [16, 'X', 0.0412734522, 5.956], [16, 'X', 0.0289969018, 1.707], [16, 'X', 0.0110098861, 0.5314],\ + [16, 'Y', -0.0526163557, 26.79], [16, 'Y', -0.0512472664, 5.956], [16, 'Y', -0.0360040625, 1.707],\ + [16, 'Y', -0.0136704476, 0.5314], [16, 'Z', 0.0217360893, 26.79], [16, 'Z', 0.0211705114, 5.956],\ + [16, 'Z', 0.0148734648, 1.707], [16, 'Z', 0.00564733276, 0.5314], [16, 'X', 0.0015961123, 0.1654],\ + [16, 'Y', -0.000999996156, 0.1654], [16, 'Z', 0.000321058399, 0.1654], [17, 'S', 0.00241879545, 19.2406],\ + [17, 'S', 0.00412004775, 2.8992], [17, 'S', 0.00476347248, 0.6534], [17, 'S', 0.00311018499, 0.1776],\ + [18, 'S', -0.0088536234, 19.2406], [18, 'S', -0.015080792, 2.8992], [18, 'S', -0.0174359479, 0.6534],\ + [18, 'S', -0.0104878557, 0.1776], [19, 'S', 0.00653506894, 19.2406], [19, 'S', 0.0111314894, 2.8992],\ + [19, 'S', 0.0128698857, 0.6534], [19, 'S', 0.00880857322, 0.1776], [20, 'S', 0.00514585371, 19.2406],\ + [20, 'S', 0.00876517399, 2.8992], [20, 'S', 0.0101340246, 0.6534], [20, 'S', 0.00725308796, 0.1776],\ + [21, 'S', -0.0085865535, 19.2406], [21, 'S', -0.0146258793, 2.8992], [21, 'S', -0.0169099918, 0.6534],\ + [21, 'S', -0.0110080324, 0.1776], [22, 'S', -0.00458878599, 19.2406], [22, 'S', -0.00781629442, 2.8992],\ + [22, 'S', -0.00903695918, 0.6534], [22, 'S', -0.00673431556, 0.1776], [23, 'S', 0.00282027644, 19.2406],\ + [23, 'S', 0.00480390914, 2.8992], [23, 'S', 0.00555413198, 0.6534], [23, 'S', 0.00344027048, 0.1776],\ + [24, 'S', -0.00359574202, 19.2406], [24, 'S', -0.00612479603, 2.8992], [24, 'S', -0.00708130078, 0.6534],\ + [24, 'S', -0.00539612557, 0.1776]] + RuNH36_35 = get_mol_orbital(RuNH3_6_35_data, RuNH3_6_centers) + RuNH36_36 = get_mol_orbital(RuNH3_6_36_data, RuNH3_6_centers) + RuNH36_37 = get_mol_orbital(RuNH3_6_37_data, RuNH3_6_centers) + return [RuNH36_35, RuNH36_36, RuNH36_37] + else: + pass \ No newline at end of file diff --git a/electrochemistry/echem/io_data/__init__.py b/electrochemistry/echem/io_data/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/electrochemistry/echem/io_data/__pycache__/__init__.cpython-310.pyc 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zRH@FwDAl_=I?v;`KI1OOFfb<>OCv-g!%2=_l^wk(%My5pU0p8DCPg>)bEpbUz;G@C zCRL>FI`YpTW1AxU1^My`4v=li9ZXB#!OTu)3+9A&GRr=c zy|b9nWvjh$IowtMGSsQ7ifgS1Rf^0C?XeyI@{)4J?J<}g z@o0**Qt}O*>QwjzxTUQQK4YgmKvIq^+&xky{B|5~8V+mcS!!{ll)j1>U8q+D=8tv^ z906K{4~D2Bv#@%2RLdKe0hqX2xzy~6x0To;Rlp+I&PF)BGG5gbgK1`D$P2cb=jD4t z>erY)%itFo`~idSF%ThW2;1>41lh;+{o5xArrtpWMVNGF#UwzpK=j8H9QS16_d`eJhc literal 0 HcmV?d00001 diff --git a/electrochemistry/echem/io_data/bader.py b/electrochemistry/echem/io_data/bader.py new file mode 100644 index 0000000..6514a87 --- /dev/null +++ b/electrochemistry/echem/io_data/bader.py @@ -0,0 +1,52 @@ +from __future__ import annotations +import numpy as np +from pathlib import Path +from nptyping import NDArray, Shape, Number + + +class ACF: + def __init__(self, + coords: NDArray[Shape['Natoms, 3'], Number], + nelec_per_atom: NDArray[Shape['Natoms'], Number], + spin_per_atom: NDArray[Shape['Natoms'], Number] = None): + self.coords = coords + self.nelec_per_atom = nelec_per_atom + self.nelec_per_isolated_atom = None + self.spin_per_atom = spin_per_atom + + @staticmethod + def from_file(filepath: str | Path): + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath) + file.readline() + line = file.readline() + ncols = len(line.split('+')) + if '+' in line: + if ncols == 7: + data = np.genfromtxt(filepath, skip_header=2, skip_footer=5, delimiter='|') + return ACF(data[:, 1:4], data[:, 4]) + elif ncols == 8: + data = np.genfromtxt(filepath, skip_header=2, skip_footer=7, delimiter='|') + return ACF(data[:, 1:4], data[:, 4], data[:, 5]) + else: + raise IOError(f'Can parse ACF.dat with 7 or 8 columns, but {ncols=} was given') + else: + data = np.genfromtxt(filepath, skip_header=2, skip_footer=4) + return ACF(data[:, 1:4], data[:, 4]) + + def get_charge(self, + nelec_per_isolated_atom: NDArray[Shape['Natoms'], Number] | None = None): + if nelec_per_isolated_atom is not None: + return nelec_per_isolated_atom - self.nelec_per_atom + else: + if self.nelec_per_isolated_atom is not None: + return self.nelec_per_isolated_atom - self.nelec_per_atom + else: + raise ValueError('nelec_per_isolated_atom should be defined either as argument of ' + 'this function or as self.nelec_per_isolated_atom') + + def get_delta_elec(self, + nelec_per_isolated_atom: NDArray[Shape['Natoms'], Number]): + return self.nelec_per_atom - nelec_per_isolated_atom diff --git a/electrochemistry/echem/io_data/ddec.py b/electrochemistry/echem/io_data/ddec.py new file mode 100644 index 0000000..c1350ee --- /dev/null +++ b/electrochemistry/echem/io_data/ddec.py @@ -0,0 +1,233 @@ +from matplotlib import colors +import numpy as np +from monty.re import regrep +from echem.core.structure import Structure +from nptyping import NDArray, Shape, Number +from dataclasses import dataclass +from echem.core.constants import ElemNum2Name, Bohr2Angstrom + + +@dataclass() +class LocalMultipoleMoments: + net_charges: NDArray[Shape['Natoms'], Number] + dipoles: NDArray[Shape['Natoms, 4'], Number] + quadrupoles: NDArray[Shape['Natoms, 8'], Number] + + +class Output_DDEC: + def __init__(self, + structure: Structure, + lmm_hirshfeld: LocalMultipoleMoments, + lmm_ddec: LocalMultipoleMoments, + charges_cm5: NDArray[Shape['Natons'], Number]): + + self.structure = structure + self.lmm_hirshfeld = lmm_hirshfeld + self.lmm_ddec = lmm_ddec + self.charges_cm5 = charges_cm5 + + @staticmethod + def _process_lmm_(data, line_number, natoms): + charges_ddec = np.zeros(natoms) + dipoles_ddec = np.zeros((natoms, 4)) + quadrupoles_ddec = np.zeros((natoms, 8)) + + idx = 0 + while len(line := data[line_number].split()) != 0: + charges_ddec[idx] = float(line[5]) + dipoles_ddec[idx] = list(map(float, line[6: 10])) + quadrupoles_ddec[idx] = list(map(float, line[10:])) + + line_number += 1 + idx += 1 + + return LocalMultipoleMoments(charges_ddec, dipoles_ddec, quadrupoles_ddec) + + @staticmethod + def from_file(filepath): + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'lattice': r' parameters', + 'lmm': r'Multipole analysis for each of the expansion sites.', + 'cm5': r'The computed CM5 net atomic charges are:'} + matches = regrep(filepath, patterns) + + lattice = np.zeros((3, 3)) + + i = matches['lattice'][0][1] + natoms = int((data[i + 1].split()[0]).split('.')[0]) + + line = data[i + 2].split() + NX = int(line[0].split('.')[0]) + lattice[0] = np.array([float(line[1]), float(line[2]), float(line[3])]) + line = data[i + 3].split() + NY = int(line[0].split('.')[0]) + lattice[1] = np.array([float(line[1]), float(line[2]), float(line[3])]) + line = data[i + 4].split() + NZ = int(line[0].split('.')[0]) + lattice[2] = np.array([float(line[1]), float(line[2]), float(line[3])]) + + if NX > 0 and NY > 0 and NZ > 0: + units = 'Bohr' + elif NX < 0 and NY < 0 and NZ < 0: + units = 'Angstrom' + else: + raise ValueError('The sign of the number of all voxels should be > 0 or < 0') + + if units == 'Angstrom': + NX, NY, NZ = -NX, -NY, -NZ + + lattice = lattice * np.array([NX, NY, NZ]).reshape((-1, 1)) * Bohr2Angstrom + + coords = np.zeros((natoms, 3)) + species = [] + line_number = matches['lmm'][0][1] + 3 + idx = 0 + while len(line := data[line_number].split()) != 0: + species.append(ElemNum2Name[int(line[1])]) + coords[idx] = list(map(float, line[2:5])) + line_number += 1 + + structure = Structure(lattice, species, coords) + + line_number = matches['lmm'][0][1] + 3 + lmm_hirshfeld = Output_DDEC._process_lmm_(data, line_number, natoms) + line_number = matches['lmm'][1][1] + 3 + lmm_ddec = Output_DDEC._process_lmm_(data, line_number, natoms) + + line_number = matches['cm5'][0][1] + 1 + charges_cm5 = [] + i = 0 + while i < natoms: + charges = list(map(float, data[line_number].split())) + charges_cm5 += charges + line_number += 1 + i += len(charges) + + return Output_DDEC(structure, lmm_hirshfeld, lmm_ddec, np.array(charges_cm5)) + + +class AtomicNetCharges: + """Class that operates with DDEC output file DDEC6_even_tempered_net_atomic_charges.xyz""" + def __init__(self, structure: Structure, net_charges, dipoles_xyz=None, + dipoles_mag=None, Qs=None, quadrupole_tensor_eigs=None, date=None): + """ + Create a DDEC class object. + Args: + structure (Structure class): a base class that contains lattice, coords and species information + net_charges: + dipoles_xyz: + dipoles_mag: + Qs: + quadrupole_tensor_eigs: + """ + self.structure = structure + self.net_charges = net_charges + self.dipoles_xyz = dipoles_xyz + self.dipoles_mag = dipoles_mag + self.Qs = Qs + self.quadrupole_tensor_eigs = quadrupole_tensor_eigs + self.date = date + + @staticmethod + def from_file(filepath): + """ + Read the positions of atoms and theirs charges + from file "DDEC6_even_tempered_net_atomic_charges.xyz" + + Parameters: + ---------- + filepath: str + Path to file with atomic charges + + Returns: + ------- + DDEC class instance + """ + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'date': r'\s+(\d\d\d\d/\d\d/\d\d\s+\d\d:\d\d:\d\d)'} + matches = regrep(filepath, patterns) + date = matches['date'][0][0][0] + + natoms = int(data[0]) + x_axis = data[1].split()[10:13] + y_axis = data[1].split()[15:18] + z_axis = data[1].split()[20:23] + lattice = np.array([x_axis, y_axis, z_axis], dtype=np.float32) + + for start_line, string in enumerate(data): + if 'The following XYZ coordinates are in angstroms' in string: + break + + coords = np.zeros((natoms, 3)) + species = [] + net_charges = np.zeros(natoms) + dipoles_xyz = np.zeros((natoms, 3)) + dipoles_mag = np.zeros(natoms) + Qs = np.zeros((natoms, 5)) + quadrupole_tensor_eigs = np.zeros((natoms, 3)) + + for i, j in enumerate(range(start_line + 2, start_line + 2 + natoms)): + line_splitted = data[j].split() + species.append(line_splitted[1]) + coords[i] = line_splitted[2:5] + net_charges[i] = line_splitted[5] + dipoles_xyz[i] = line_splitted[6:9] + dipoles_mag[i] = line_splitted[9] + Qs[i] = line_splitted[10:15] + quadrupole_tensor_eigs[i] = line_splitted[15:18] + + structure = Structure(lattice, species, coords, coords_are_cartesian=True) + return AtomicNetCharges(structure, net_charges, dipoles_xyz, dipoles_mag, Qs, quadrupole_tensor_eigs, date) + + +class AtomicSpinMoments: + """Class that operates with DDEC output file DDEC6_even_tempered_atomic_spin_moments.xyz""" + def __init__(self, structure: Structure, spin_moments, date): + self.structure = structure + self.spin_moments = spin_moments + self.date = date + + @staticmethod + def from_file(filepath): + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'date': r'\s+(\d\d\d\d/\d\d/\d\d\s+\d\d:\d\d:\d\d)'} + matches = regrep(filepath, patterns) + date = matches['date'][0][0][0] + + natoms = int(data[0]) + x_axis = data[1].split()[10:13] + y_axis = data[1].split()[15:18] + z_axis = data[1].split()[20:23] + lattice = np.array([x_axis, y_axis, z_axis], dtype=np.float32) + + coords = np.zeros((natoms, 3)) + species = [] + spin_moments = np.zeros(natoms) + + for i, j in enumerate(range(2, 2 + natoms)): + line_splitted = data[j].split() + species += [line_splitted[0]] + coords[i] = line_splitted[1:4] + spin_moments[i] = line_splitted[4] + + structure = Structure(lattice, species, coords, coords_are_cartesian=True) + return AtomicSpinMoments(structure, spin_moments, date) + + +class MidpointNormalize(colors.Normalize): + def __init__(self, vmin=None, vmax=None, midpoint=None, clip=False): + self.midpoint = midpoint + colors.Normalize.__init__(self, vmin, vmax, clip) + + def __call__(self, value, clip=None): + x, y = [self.vmin, self.midpoint, self.vmax], [0, 0.5, 1] + return np.ma.masked_array(np.interp(value, x, y)) diff --git a/electrochemistry/echem/io_data/gas_sensor.py b/electrochemistry/echem/io_data/gas_sensor.py new file mode 100644 index 0000000..5e9eabc --- /dev/null +++ b/electrochemistry/echem/io_data/gas_sensor.py @@ -0,0 +1,114 @@ +import numpy as np +from typing import Union, List, Iterable +from monty.re import regrep +import re +from echem.io_data.ddec import AtomicNetCharges + + + + +class GasSensor: + def __init__(self): + pass + + @staticmethod + def read_OUTCAR(filepath) -> float: + """ + This function reads your OUTCAR file to get the final Energy of the system. + """ + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'energy_ionic': r'free energy\s+TOTEN\s+=\s+(.\d+\.\d+)\s+eV'} + matches = regrep(filepath, patterns) + + end_energy = np.array([float(i[0][0]) for i in matches['energy_ionic']]) + + return end_energy[-1] + + @staticmethod + def sort_DDEC_output(filepath, k: int) -> list[int]: + """ + This function sorts atoms in your system to get atoms related to your molecule + k - number of atoms consisting in your molecule + """ + + z_coords = {} + + idx = 1 + + with open(filepath, 'r') as file: + while True: + line = file.readline() + if re.search('\sChargemol', line) is not None: + break + + list_of_substrings = line.split(' ') + if re.search('^\s|^j', list_of_substrings[0]) is None: + z_coords[idx] = list_of_substrings[-2] + idx += 1 + continue + + sorted_z_coords = dict(sorted(z_coords.items(), key = lambda item: item[1], reverse = True)) + + result = [] + counter = 0 + for item in sorted_z_coords: + if counter < k: + result.append(item) + counter += 1 + else: + break + + return result + + @staticmethod + def get_chrg_mol(filepath, k: int or list[int]) -> float: + """ + This function can help you to get the molecule charge. + filepath - DDEC6 output file: DDEC_even_tempered_net_atomic_charges.xyz + k - the number of atoms, consisting in molecule. Besides, your can write the ordinal number of an atom in your molecule. + """ + + atomic_charges = AtomicNetCharges.from_file(filepath) + net_charges = atomic_charges.net_charges + + + if type(k) == int: + chrg_molecule = 0 + targets = GasSensor.sort_DDEC_output(filepath, k) + for i in targets: + chrg_molecule += net_charges[i - 1] + return chrg_molecule + elif isinstance(k, list): + targets = k + chrg_molecule = 0 + for i in targets: + chrg_molecule += net_charges[i - 1] + return chrg_molecule + + @staticmethod + def get_Ead(filepath, E_surface, E_molecule) -> float: + """ + This function can help you to get the adsorption energy, using energy of whole system, energy of the surface and energy of your molecule. + filepath - your OUTCAR file obtained as a result of VASP optimization. + """ + E_system = GasSensor.read_OUTCAR(filepath) + E_ad = E_system - E_surface - E_molecule + #print(E_ad) + return E_ad + + @staticmethod + def get_energy_in_meV(filepath): + """ + This function can help you to get energies in meV. + filepath - your .txt file, consisting of energies in eV. + """ + X = np.genfromtxt(filepath) + X_new = [] + for i in X: + X_new = X * 1000 + return f'Your energies in meV: {X_new}' + diff --git a/electrochemistry/echem/io_data/interphon.py b/electrochemistry/echem/io_data/interphon.py new file mode 100644 index 0000000..980d1d1 --- /dev/null +++ b/electrochemistry/echem/io_data/interphon.py @@ -0,0 +1,227 @@ +import os +import re +import shutil +from typing import Callable +from echem.io_data.jdftx import Ionpos, Lattice +from echem.io_data.vasp import Poscar +from echem.core.structure import Structure +from echem.core.constants import THz2eV +from echem.core.thermal_properties import ThermalProperties +from InterPhon.core import PreProcess, PostProcess +from nptyping import NDArray, Shape, Number +from typing import Union +from pathlib import Path + + +class InterPhonInterface(ThermalProperties): + def __init__(self, + folder_to_jdftx_files: Union[str, Path], + folder_files_to_copy: Union[str, Path] = None, + select_fun: Callable[[Structure], list[list[str]]] = None, + user_args: dict = None, + sym_flag: bool = True): + + if isinstance(folder_to_jdftx_files, str): + folder_to_jdftx_files = Path(folder_to_jdftx_files) + if isinstance(folder_files_to_copy, str): + folder_files_to_copy = Path(folder_files_to_copy) + + self.folder_to_jdftx_files = folder_to_jdftx_files + self.folder_files_to_copy = folder_files_to_copy + self.select_fun = select_fun + self.user_args = user_args + self.sym_flag = sym_flag + + self.post_process = None + self.eigen_freq = None + self.weights = None + + def _create_poscar_for_interphon(self, + folder_to_jdftx_files: Path, + select_fun: Callable[[Structure], list[list[str]]] = None) -> None: + """ + Function creates POSCAR with unitcell for InterPhon adding selective dynamics data + + Args: + folder_to_jdftx_files (str): path to folder with jdft.ionpos and jdft.lattice files + select_fun (Callable, optional): function that take Structure as input and provides list with + selective dynamics data for POSCAR class. All atoms are allowed to move in default. + """ + + ionpos = Ionpos.from_file(folder_to_jdftx_files / 'jdft.ionpos') + lattice = Lattice.from_file(folder_to_jdftx_files / 'jdft.lattice') + poscar = ionpos.convert('vasp', lattice) + + if select_fun is not None: + sd_data = select_fun(poscar.structure) + else: + sd_data = [['T', 'T', 'T'] for _ in range(poscar.structure.natoms)] + + poscar.sdynamics_data = sd_data + + poscar.to_file(folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon') + + def _make_preprocess(self, + poscar_unitcell: Path, + folder_to_disps: Path, + folder_files_to_copy: Path = None, + user_args: dict = None, + sym_flag: bool = True) -> None: + """ + Function creates folders with POSCARs with displaced atoms and all other necessary files for calculation + + Args: + poscar_unitcell (str): path to the POSCAR file that contains the unitcell for IterPhon + with defined sd dynamics + folder_to_disps (str): path to a folder where all new folders with corresponding POSCARs with + displaced atoms will be created + folder_files_to_copy (str, optional): path to a folder from which all files will be copied to each + new folder with new POSCARs + user_args (dict, optional): dist with all necessary information for the InterPhon PreProcess class. + Only 2D periodicity is supported. If you want switch off symmetries, you have to define 'periodicity' + in user_args and set sym_flag=False + Example and default value: user_args = {'dft_code': 'vasp', 'displacement': 0.05, + 'enlargement': "1 1 1", 'periodicity': "1 1 0"} + sym_flag (bool, optional): if True the symmetry will be applied. Only 2D symmetries are supported + + """ + if user_args is None: + user_args = {'dft_code': 'vasp', + 'displacement': 0.05, + 'enlargement': '1 1 1', + 'periodicity': '1 1 0'} + + if poscar_unitcell != folder_to_disps / 'POSCAR_unitcell_InterPhon': + shutil.copyfile(poscar_unitcell, folder_to_disps / 'POSCAR_unitcell_InterPhon') + + pre_process = PreProcess() + pre_process.set_user_arg(user_args) + + pre_process.set_unit_cell(in_file=str(poscar_unitcell), + code_name='vasp') + pre_process.set_super_cell(out_file=str(folder_to_disps / 'POSCAR_supercell_InterPhon'), + code_name='vasp') + pre_process.write_displace_cell(out_file=str(folder_to_disps / 'POSCAR'), + code_name='vasp', + sym_flag=sym_flag) + + poscars_disp = [f for f in folder_to_disps.iterdir() if f.is_file() and bool(re.search(r'POSCAR-\d{4}$', + f.name))] + + for poscar_disp in poscars_disp: + poscar = Poscar.from_file(poscar_disp) + ionpos, lattice = poscar.convert('jdftx') + + subfolder_to_disp = folder_to_disps / poscar_disp.name[-4:] + if not os.path.isdir(subfolder_to_disp): + os.mkdir(subfolder_to_disp) + ionpos.to_file(subfolder_to_disp / 'jdft.ionpos') + lattice.to_file(subfolder_to_disp / 'jdft.lattice') + + shutil.copyfile(folder_to_disps / poscar_disp, subfolder_to_disp / 'POSCAR') + + if folder_files_to_copy is not None: + files_to_copy = [f for f in folder_files_to_copy.iterdir() if f.is_file()] + for file in files_to_copy: + shutil.copyfile(file, subfolder_to_disp / file.name) + + with open(folder_to_disps / 'user_args_InterPhon', 'w') as file: + for key, value in user_args.items(): + file.write(f'{key}: {value}\n') + + def _make_postprocess(self, + folder_to_disps: Path, + filepath_unitcell: Path, + filepath_supercell: Path, + filepath_kpoints: Path, + user_args: dict = None, + sym_flag: bool = True) -> None: + """ + Function process the output files after all calculations with displaced atoms are finished + + Args: + folder_to_disps (str): path to the folder contains all folders with performed calculations with + atom displacements + filepath_unitcell (str): path to the POSCAR file that contains the unitcell for IterPhon + with defined sd dynamics + filepath_supercell (str): path to the POSCAR file produced by InterPhon with proper enlargement + filepath_kpoints (str): path to the KPOINTS file. The phonons will be assessed in the given k-points + user_args (dict, optional): dist with all necessary information for the InterPhon PreProcess class. + Example and default value: user_args = {'dft_code': 'vasp', 'displacement': 0.05, + 'enlargement': "1 1 1", 'periodicity': "1 1 0"} + sym_flag (bool, optional): if True the symmetry will be applied. Only 2D symmetries are supported + """ + if user_args is None: + user_args = {'dft_code': 'vasp', + 'displacement': 0.05, + 'enlargement': '1 1 1', + 'periodicity': '1 1 0'} + + output_paths = [f / 'output.out' for f in folder_to_disps.iterdir() + if f.is_dir() and bool(re.search(r'\d{4}$', f.name))] + + post_process = PostProcess(in_file_unit_cell=str(filepath_unitcell), + in_file_super_cell=str(filepath_supercell), + code_name='vasp') + post_process.set_user_arg(user_args) + post_process.set_reciprocal_lattice() + post_process.set_force_constant(force_files=[str(f) for f in output_paths], + code_name='jdftx', + sym_flag=sym_flag) + post_process.set_k_points(k_file=str(filepath_kpoints)) + post_process.eval_phonon() + + self.post_process = post_process + ThermalProperties.__init__(self, self.post_process.w_q * THz2eV) + + def create_displacements_jdftx(self): + self._create_poscar_for_interphon(folder_to_jdftx_files=self.folder_to_jdftx_files, + select_fun=self.select_fun) + self._make_preprocess(poscar_unitcell=self.folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon', + folder_to_disps=self.folder_to_jdftx_files, + folder_files_to_copy=self.folder_files_to_copy, + user_args=self.user_args, + sym_flag=self.sym_flag) + + def get_phonons(self) -> NDArray[Shape['Nkpts, Nfreq'], Number]: + if self.post_process is None: + self._make_postprocess(folder_to_disps=self.folder_to_jdftx_files, + filepath_unitcell=self.folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon', + filepath_supercell=self.folder_to_jdftx_files / 'POSCAR_supercell_InterPhon', + filepath_kpoints=self.folder_to_jdftx_files / 'KPOINTS', + user_args=self.user_args, + sym_flag=self.sym_flag) + + return self.eigen_freq + + def get_Gibbs_ZPE(self) -> float: + if self.eigen_freq is None: + self._make_postprocess(folder_to_disps=self.folder_to_jdftx_files, + filepath_unitcell=self.folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon', + filepath_supercell=self.folder_to_jdftx_files / 'POSCAR_supercell_InterPhon', + filepath_kpoints=self.folder_to_jdftx_files / 'KPOINTS', + user_args=self.user_args, + sym_flag=self.sym_flag) + return ThermalProperties.get_Gibbs_ZPE(self) + + def get_enthalpy_vib(self, + T: float) -> float: + if self.eigen_freq is None: + self._make_postprocess(folder_to_disps=self.folder_to_jdftx_files, + filepath_unitcell=self.folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon', + filepath_supercell=self.folder_to_jdftx_files / 'POSCAR_supercell_InterPhon', + filepath_kpoints=self.folder_to_jdftx_files / 'KPOINTS', + user_args=self.user_args, + sym_flag=self.sym_flag) + return ThermalProperties.get_enthalpy_vib(self, T) + + def get_TS_vib(self, + T: float) -> float: + if self.eigen_freq is None: + self._make_postprocess(folder_to_disps=self.folder_to_jdftx_files, + filepath_unitcell=self.folder_to_jdftx_files / 'POSCAR_unitcell_InterPhon', + filepath_supercell=self.folder_to_jdftx_files / 'POSCAR_supercell_InterPhon', + filepath_kpoints=self.folder_to_jdftx_files / 'KPOINTS', + user_args=self.user_args, + sym_flag=self.sym_flag) + return ThermalProperties.get_TS_vib(self, T) diff --git a/electrochemistry/echem/io_data/jdftx.py b/electrochemistry/echem/io_data/jdftx.py new file mode 100644 index 0000000..9a45e17 --- /dev/null +++ b/electrochemistry/echem/io_data/jdftx.py @@ -0,0 +1,914 @@ +from __future__ import annotations +import numpy as np +import re +from monty.re import regrep +from echem.core.structure import Structure +from echem.core.constants import Bohr2Angstrom, Angstrom2Bohr, Hartree2eV, eV2Hartree +from echem.core.ionic_dynamics import IonicDynamics +from echem.core.electronic_structure import EBS +from echem.core.thermal_properties import ThermalProperties +from echem.io_data import vasp +from echem.io_data.universal import Cube +from typing import Union, Literal, TypedDict +from typing_extensions import NotRequired +from pathlib import Path +import warnings +import copy +from nptyping import NDArray, Shape, Number +from termcolor import colored + + +class Lattice: + def __init__(self, + lattice: NDArray[Shape['3, 3'], Number]): + self.lattice = lattice + + @staticmethod + def from_file(filepath: str | Path): + + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'lattice': r'^\s*lattice\s+'} + matches = regrep(str(filepath), patterns) + + lattice = [] + i = 0 + while len(lattice) < 9: + line = data[matches['lattice'][0][1] + i].split() + for word in line: + try: + word = float(word) + lattice.append(word) + except: + pass + i += 1 + + lattice = np.array(lattice).reshape((3, 3)) + + return Lattice(lattice) + + def to_file(self, filepath: str): + file = open(filepath, 'w') + + file.write('lattice \\\n') + width_coords_float = max(len(str(int(np.max(self.lattice)))), len(str(int(np.min(self.lattice))))) + 16 + for i, vector in enumerate(self.lattice): + file.write('\t') + for vector_i in vector: + file.write(f'{vector_i:{width_coords_float}.15f} ') + if i < 2: + file.write('\\') + file.write('\n') + + file.close() + + +class Ionpos: + def __init__(self, + species: list[str], + coords: NDArray[Shape['Natoms, 3'], Number], + move_scale: list[int] | NDArray[Shape['Natoms'], Number] = None, + constraint_type: list[Literal['HyperPlane', 'Linear', 'None', 'Planar'] | None] = None, + constraint_params: list[list[float] | None] = None): + + self.species = species + self.coords = coords + if move_scale is None: + move_scale = np.ones(len(coords), dtype=int) + elif isinstance(move_scale, list): + move_scale = np.array(move_scale, dtype=int) + self.move_scale = move_scale + self.constraint_type = constraint_type + self.constraint_params = constraint_params + + @staticmethod + def from_file(filepath: str | Path): + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'coords': r'^\s*ion\s+'} + matches = regrep(str(filepath), patterns) + + natoms = len(matches['coords']) + species = [] + coords = np.zeros((natoms, 3)) + move_scale = np.zeros(natoms, dtype=int) + constraint_type = [] + constraint_params = [] + + for i, ion in enumerate(matches['coords']): + line = data[ion[1]].split() + species.append(line[1]) + coords[i] = [line[2], line[3], line[4]] + move_scale[i] = line[5] + if len(line) > 6: + constraint_type.append(line[6]) + constraint_params.append([float(line[7]), float(line[8]), float(line[9])]) + else: + constraint_type.append(None) + constraint_params.append(None) + + return Ionpos(species, coords, move_scale, constraint_type, constraint_params) + + def to_file(self, + filepath: str | Path) -> None: + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'w') + + width_species = max([len(sp) for sp in self.species]) + width_coords_float = max(len(str(int(np.max(self.coords)))), len(str(int(np.min(self.coords))))) + 16 + + if self.constraint_params is None and self.constraint_type is None: + for sp, coord, ms in zip(self.species, self.coords, self.move_scale): + file.write(f'ion {sp:{width_species}} ') + for coord_i in coord: + file.write(f'{coord_i:{width_coords_float}.15f} ') + file.write(f'{ms}\n') + elif self.constraint_params is not None and self.constraint_type is not None: + for sp, coord, ms, ctype, cparams in zip(self.species, self.coords, self.move_scale, + self.constraint_type, self.constraint_params): + file.write(f'ion {sp:{width_species}} ') + for coord_i in coord: + file.write(f'{coord_i:{width_coords_float}.15f} ') + if ctype is None: + file.write(f'{ms}\n') + else: + file.write(f'{ms} ') + file.write(f'{ctype} ') + file.write(f'{cparams[0]} {cparams[1]} {cparams[2]}\n') + else: + raise ValueError('constraint_type and constraint_params must be both specified or both be None') + + file.close() + + def convert(self, + format: Literal['vasp'], *args): + if format == 'vasp': + lattice = np.transpose(args[0].lattice) * Bohr2Angstrom + return vasp.Poscar(Structure(lattice, self.species, self.coords * Bohr2Angstrom)) + else: + raise NotImplemented('Currently only format=vasp is supported') + + def get_structure(self, + lattice: Lattice) -> Structure: + return Structure(lattice.lattice * Bohr2Angstrom, self.species, self.coords * Bohr2Angstrom) + + +class Input: + def __init__(self, commands: list[tuple[str, str]]): + self.commands = commands + + @staticmethod + def from_file(filepath: str | Path): + file = open(filepath, 'r') + data = file.readlines() + file.close() + + commands = [] + to_append = '' + for line in data: + line = line.strip().strip('\n') + if line.endswith('\\'): + to_append += re.sub(r'\s+', ' ', line.strip('\\')) + else: + if len(line) == 0: + continue + to_append += line + + line = to_append.split() + if line[0] == 'dump': + for i in line[2:]: + commands.append(('dump', f'{line[1]} {i}')) + else: + commands.append((line[0], ' '.join(line[1:]))) + to_append = '' + + return Input(commands) + + +class EnergyIonicHist(TypedDict): + F: NDArray[Shape['Nsteps'], Number] + G: NotRequired[NDArray[Shape['Nsteps'], Number]] + muN: NotRequired[NDArray[Shape['Nsteps'], Number]] + + +class Output(IonicDynamics): + def __init__(self, + fft_box_size: NDArray[Shape['3'], Number], + energy_ionic_hist: EnergyIonicHist, + coords_hist: NDArray[Shape['Nsteps, Natoms, 3'], Number], + forces_hist: NDArray[Shape['Nsteps, Natoms, 3'], Number] | None, + nelec_hist: NDArray[Shape['Nsteps'], Number], + magnetization_hist: NDArray[Shape['Nesteps, 2'], Number] | None, + structure: Structure, + nbands: int, + nkpts: int, + mu: float | None, + HOMO: float | None, + LUMO: float | None, + phonons: dict[Literal['real', 'imag', 'zero', 'nStates'], np.ndarray | None], + pseudopots: dict, + lowding: dict[str, float] | None): + super(Output, self).__init__(forces_hist, coords_hist, structure.lattice, True) + self.fft_box_size = fft_box_size + self.energy_ionic_hist = energy_ionic_hist + self.coords_hist = coords_hist + self.nelec_hist = nelec_hist + self.magnetization_hist = magnetization_hist + self.structure = structure + self.nbands = nbands + self.nkpts = nkpts + self.mu = mu + self.HOMO = HOMO + self.LUMO = LUMO + self.phonons = phonons + self.pseudopots = pseudopots + self.lowdin = lowding + if phonons['real'] is not None and len(phonons['real']) > 0: + self.thermal_props = ThermalProperties(np.array([phonons['real']]) * Hartree2eV) + + @property + def energy(self) -> float: + if 'G' in self.energy_ionic_hist.keys(): + return self.energy_ionic_hist['G'][-1] + else: + return self.energy_ionic_hist['F'][-1] + + @property + def nisteps(self) -> int: + return len(self.energy_ionic_hist['F']) + + @property + def nelec(self) -> float: + return self.nelec_hist[-1] + + @property + def nelec_pzc(self) -> int: + return np.sum([self.structure.natoms_by_type[key] * self.pseudopots[key] for key in self.pseudopots.keys()]) + + @property + def magnetization_abs(self) -> float: + if self.magnetization_hist is None: + raise ValueError('It is non-spin-polarized calculation') + else: + return self.magnetization_hist[-1, 0] + + @property + def magnetization_tot(self) -> float: + if self.magnetization_hist is None: + raise ValueError('It is non-spin-polarized calculation') + else: + return self.magnetization_hist[-1, 1] + + @property + def nspin(self) -> int: + if self.magnetization_hist is None: + return 1 + else: + return 2 + + @staticmethod + def from_file(filepath: str | Path): + if isinstance(filepath, str): + filepath = Path(filepath) + + # \TODO Non-Cartesin coods case is not implemented + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'natoms': r'Initialized \d+ species with (\d+) total atoms.', + 'coords': r'# Ionic positions in cartesian coordinates:', + 'forces': r'# Forces in Cartesian coordinates:', + 'fft_box_size': r'Chosen fftbox size, S = \[(\s+\d+\s+\d+\s+\d+\s+)\]', + 'lattice': r'---------- Initializing the Grid ----------', + 'nbands': r'nBands:\s+(\d+)', + 'nkpts': r'Reduced to (\d+) k-points under symmetry', + 'nkpts_folded': r'Folded \d+ k-points by \d+x\d+x\d+ to (\d+) k-points.', + 'is_kpts_irreducable': r'No reducable k-points', + 'nelec': r'nElectrons:\s+(\d+.\d+)', + 'magnetization': r'magneticMoment:\s+\[\s+Abs:\s+(\d+.\d+)\s+Tot:\s+([-+]?\d*\.\d*)', + 'mu': r'\s+mu\s+:\s+([-+]?\d*\.\d*)', + 'mu_hist': r'mu:\s+([-+]?\d*\.\d*)', + 'HOMO': r'\s+HOMO\s*:\s+([-+]?\d*\.\d*)', + 'LUMO': r'\s+LUMO\s*:\s+([-+]?\d*\.\d*)', + 'F': r'^\s*F\s+=\s+([-+]?\d*\.\d*)', + 'muN': r'\s+muN\s+=\s+([-+]?\d*\.\d*)', + 'G': r'\s+G\s+=\s+([-+]?\d*\.\d*)', + 'phonon report': r'(\d+) imaginary modes, (\d+) modes within cutoff, (\d+) real modes', + 'zero mode': r'Zero mode \d+:', + 'imaginary mode': r'Imaginary mode \d+:', + 'real mode': r'Real mode \d+:', + 'ionic convergence': r'IonicMinimize: Converged', + 'pseudopots': r'\s*Title:\s+([a-zA-Z0-9]*).', + 'valence_elecs': r'(\d+) valence electrons in orbitals', + 'phonon_perturbations': r'\s+Perturbation:\s+\d+\s+nStates:\s+(\d+)', + 'lowdin': r'#--- Lowdin population analysis ---'} + + matches = regrep(str(filepath), patterns) + + F = np.array([float(i[0][0]) for i in matches['F']]) + energy_ionic_hist: EnergyIonicHist = {'F': F} + if 'muN' in matches.keys(): + energy_ionic_hist['muN'] = np.array([float(i[0][0]) for i in matches['muN']]) + if 'G' in matches.keys(): + energy_ionic_hist['G'] = np.array([float(i[0][0]) for i in matches['G']]) + + nelec_hist = np.array([float(i[0][0]) for i in matches['nelec']]) + + natoms = int(matches['natoms'][0][0][0]) + nbands = int(matches['nbands'][0][0][0]) + + phonons = {} + + if matches['phonon_perturbations']: + nstates = [int(i[0][0]) for i in matches['phonon_perturbations']] + phonons['nStates'] = np.array(nstates) + else: + phonons['nStates'] = None + + if bool(matches['is_kpts_irreducable']): + nkpts = int(matches['nkpts_folded'][0][0][0]) + else: + nkpts = int(matches['nkpts'][0][0][0]) + if bool(matches['mu']): + mu = float(matches['mu'][0][0][0]) + elif matches['mu_hist']: + mu = float(matches['mu_hist'][-1][0][0]) + else: + mu = None + + if bool(matches['HOMO']): + HOMO = float(matches['HOMO'][0][0][0]) + else: + HOMO = None + + if bool(matches['LUMO']): + LUMO = float(matches['LUMO'][0][0][0]) + else: + LUMO = None + + if bool(matches['magnetization']): + magnetization_hist = np.zeros((len(matches['magnetization']), 2)) + for i, mag in enumerate(matches['magnetization']): + magnetization_hist[i] = [float(mag[0][0]), float(mag[0][1])] + else: + magnetization_hist = None + + fft_box_size = np.array([int(i) for i in matches['fft_box_size'][0][0][0].split()]) + + lattice = np.zeros((3, 3)) + lattice[0] = [float(i) for i in data[matches['lattice'][0][1] + 2].split()[1:4]] + lattice[1] = [float(i) for i in data[matches['lattice'][0][1] + 3].split()[1:4]] + lattice[2] = [float(i) for i in data[matches['lattice'][0][1] + 4].split()[1:4]] + lattice = lattice.T * Bohr2Angstrom + + if matches['forces']: + line_numbers = [int(i[1]) + 1 for i in matches['forces']] + forces_hist = np.zeros((len(line_numbers), natoms, 3)) + for i, line_number in enumerate(line_numbers): + atom_number = 0 + while len(line := data[line_number + atom_number].split()) > 0: + forces_hist[i, atom_number] = [float(line[2]), float(line[3]), float(line[4])] + atom_number += 1 + else: + forces_hist = None + + if matches['phonon report']: + freq_report = {key: int(i) for key, i in zip(['imaginary modes', 'modes within cutoff', 'real modes'], + matches['phonon report'][0][0])} + if freq_report['modes within cutoff']: + line_numbers = [int(i[1]) + 1 for i in matches['zero mode']] + zero_mode_freq = np.zeros(freq_report['modes within cutoff'], dtype=complex) + for i, line_number in enumerate(line_numbers): + zero_mode_freq[i] = complex(data[line_number].split()[1].replace('i', 'j')) + else: + zero_mode_freq = None + + if freq_report['imaginary modes']: + line_numbers = [int(i[1]) + 1 for i in matches['imaginary mode']] + imag_mode_freq = np.zeros(freq_report['imaginary modes'], dtype=complex) + for i, line_number in enumerate(line_numbers): + imag_mode_freq[i] = complex(data[line_number].split()[1].replace('i', 'j')) + else: + imag_mode_freq = None + + if freq_report['real modes']: + line_numbers = [int(i[1]) + 1 for i in matches['real mode']] + real_mode_freq = np.zeros(freq_report['real modes']) + for i, line_number in enumerate(line_numbers): + real_mode_freq[i] = float(data[line_number].split()[1]) + else: + real_mode_freq = None + + phonons['zero'] = zero_mode_freq + phonons['imag'] = imag_mode_freq + phonons['real'] = real_mode_freq + else: + phonons['zero'] = None + phonons['imag'] = None + phonons['real'] = None + + if matches['coords']: + line_numbers = [int(i[1]) + 1 for i in matches['coords']] + coords_hist = np.zeros((len(line_numbers), natoms, 3)) + species = [] + atom_number = 0 + while len(line := data[line_numbers[0] + atom_number].split()) > 0: + species += [line[1]] + atom_number += 1 + for i, line_number in enumerate(line_numbers): + atom_number = 0 + while len(line := data[line_number + atom_number].split()) > 0: + coords_hist[i, atom_number] = [float(line[2]), float(line[3]), float(line[4])] + atom_number += 1 + else: + matches = regrep(str(filepath), {'ions': r'ion\s+([a-zA-Z]+)\s+[-+]?\d*\.\d*', + 'coords': r'ion\s+[a-zA-Z]+\s+([-+]?\d*\.\d*)\s+([-+]?\d*\.\d*)\s+([-+]?\d*\.\d*)'}) + species = [i[0][0] for i in matches['ions']] + + coords_hist = [[[float(i) for i in coord[0]] for coord in matches['coords']]] + coords_hist = np.array(coords_hist) + + if bool(matches['lowdin']): + lowdin = {} + i = matches['lowdin'][-1][1] + 1 + while (line := data[i]) != '\n': + line = line.split() + lowdin[line[2]] = [float(i) for i in line[3:]] + if bool(matches['magnetization']): + i += 2 + else: + i += 1 + else: + lowdin = None + + structure = Structure(lattice, species, coords_hist[-1] * Bohr2Angstrom, coords_are_cartesian=True) + + pseudopots = {i[0][0]: int(j[0][0]) for i, j in zip(matches['pseudopots'], matches['valence_elecs'])} + + return Output(fft_box_size, energy_ionic_hist, coords_hist, forces_hist, nelec_hist, magnetization_hist, + structure, nbands, nkpts, mu, HOMO, LUMO, phonons, pseudopots, lowdin) + + def get_xdatcar(self) -> vasp.Xdatcar: + transform = np.linalg.inv(self.structure.lattice) + return vasp.Xdatcar(structure=self.structure, + trajectory=np.matmul(self.coords_hist * Bohr2Angstrom, transform)) + + def get_poscar(self) -> vasp.Poscar: + structure = copy.copy(self.structure) + structure.coords = self.coords_hist[0] * Bohr2Angstrom + return vasp.Poscar(structure=structure) + + def get_contcar(self) -> vasp.Poscar: + return vasp.Poscar(structure=self.structure) + + def get_ionpos(self, nstep=-1) -> Ionpos: + return Ionpos(self.structure.species, self.coords_hist[nstep]) + + def get_lattice(self) -> Lattice: + return Lattice(self.structure.lattice * Angstrom2Bohr) + + def mod_phonon_zero2real(self, n_leave: int = 0) -> None: + if self.phonons['zero'] is not None: + mask_real = self.phonons['zero'].imag == 0 + mask_complex = np.invert(mask_real) + + n_real = np.sum(mask_real) + n_imag = np.sum(mask_complex) + n_zero = len(self.phonons['zero']) + if n_zero < n_leave: + print(colored(f'There is only {n_zero} zero modes, however you set {n_leave=}', + color='red', attrs=['bold'])) + elif n_zero > n_leave: + if n_leave > n_imag: + n_transfer = n_real - (n_leave - n_imag) + else: + n_transfer = np.sum(mask_real) + + mods_for_transfer = None + + if n_zero - n_transfer > n_leave: + print(colored(f'Can not leave', color='red', attrs=['bold']), + n_leave, + colored('modes, because there are', color='red', attrs=['bold']), + n_imag, + colored('imaginary modes', color='red', attrs=['bold'])) + print(colored('The following values can not be converted to real:', color='red', attrs=['bold']), + self.phonons['zero'][mask_complex]) + + if np.any(mask_real): + mods_for_transfer = np.sort(self.phonons['zero'][mask_real].real) + print(colored('The following values will be converted to real:', color='red', attrs=['bold']), + self.phonons['zero'][mask_real]) + + else: + mods_for_transfer = np.sort(self.phonons['zero'][mask_real].real)[-n_transfer:] + + if mods_for_transfer is not None: + self.phonons['real'] = np.hstack((mods_for_transfer, self.phonons['real'])) + del_indices = [] + for mode in mods_for_transfer: + del_indices.append(np.where(self.phonons['zero'] == mode)[0][0]) + self.phonons['zero'] = np.delete(self.phonons['zero'], del_indices) + else: + print(colored('There are no zero phonons', color='green', attrs=['bold'])) + + +class EBS_data: + + @staticmethod + def from_file(filepath: str | Path, + output: Output) -> NDArray[Shape['Nspin, Nkpts, Nbands'], Number]: + + if isinstance(filepath, str): + filepath = Path(filepath) + + data = np.fromfile(filepath, dtype=np.float64) + if len(data) % (output.nkpts * output.nbands) != 0: + raise ValueError( + f'Number of eigenvalues should be equal to nspin * nkpts * nbands, but now {output.nkpts=},' + f'{output.nbands=}, and data has {len(data)} values') + nspin = len(data) // (output.nkpts * output.nbands) + data = data.reshape(nspin, output.nkpts, output.nbands) + + return data + + +class Eigenvals(EBS_data): + def __init__(self, + eigenvalues: NDArray[Shape['Nspin, Nkpts, Nbands'], Number], + units: Literal['eV', 'Hartree']): + self.eigenvalues = eigenvalues + self.units = units + + @staticmethod + def from_file(filepath: str | Path, + output: Output) -> 'Eigenvals': + + if isinstance(filepath, str): + filepath = Path(filepath) + + eigenvalues = super(Eigenvals, Eigenvals).from_file(filepath, output) + return Eigenvals(eigenvalues, 'Hartree') + + def mod_to_eV(self): + if self.units == 'eV': + print('Units are already eV') + else: + self.eigenvalues *= Hartree2eV + self.units = 'eV' + + def mod_to_Ha(self): + if self.units == 'Hartree': + print('Units are already Hartree') + else: + self.eigenvalues *= eV2Hartree + self.units = 'Hartree' + + +class Fillings(EBS_data): + def __init__(self, + occupations: np.ndarray): + self.occupations = occupations + + @staticmethod + def from_file(filepath: str | Path, + output: Output) -> 'Fillings': + + if isinstance(filepath, str): + filepath = Path(filepath) + + occupations = super(Fillings, Fillings).from_file(filepath, output) + return Fillings(occupations) + + +class VolumetricData: + def __init__(self, + data: np.ndarray, + structure: Structure): + self.data = data + self.structure = structure + + def __add__(self, other): + assert isinstance(other, VolumetricData), 'Other object must belong to VolumetricData class' + assert self.data.shape == other.data.shape, f'Shapes of two data arrays must be the same but they are ' \ + f'{self.data.shape} and {other.data.shape}' + if self.structure != other.structure: + warnings.warn('Two VolumetricData instances contain different Structures. ' + 'The Structure will be taken from the 2nd (other) instance. ' + 'Hope you know, what you are doing') + return VolumetricData(self.data + other.data, other.structure) + + def __sub__(self, other): + assert isinstance(other, VolumetricData), 'Other object must belong to VolumetricData class' + assert self.data.shape == other.data.shape, f'Shapes of two data arrays must be the same but they are ' \ + f'{self.data.shape} and {other.data.shape}' + if self.structure != other.structure: + warnings.warn('Two VolumetricData instances contain different Structures. ' + 'The Structure will be taken from the 2nd (other) instance. ' + 'Hope you know, what you are doing') + return VolumetricData(self.data - other.data, other.structure) + + @staticmethod + def from_file(filepath: str | Path, + fft_box_size: NDArray[Shape['3'], Number], + structure: Structure): + + if isinstance(filepath, str): + filepath = Path(filepath) + + data = np.fromfile(filepath, dtype=np.float64) + data = data.reshape(fft_box_size) + return VolumetricData(data, structure) + + def convert_to_cube(self) -> Cube: + return Cube(self.data, self.structure, np.zeros(3)) + + +class kPts: + def __init__(self, + weights: NDArray[Shape['Nkpts'], Number]): + self.weights = weights + + @staticmethod + def from_file(filepath: str | Path): + + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + weights = [] + + if 'spin' in data[0].split(): + for line in data[:int(len(data) / 2)]: + weights.append(float(line.split()[6])) + weights = np.array(weights) + return kPts(weights) + else: + for line in data: + weights.append(float(line.split()[6])) + weights = np.array(weights) / 2 + return kPts(weights) + + +class DOS(EBS): + @staticmethod + def from_folder(folderpath: str | Path, + output_name: str = 'output.out', + jdft_prefix='jdft', + units: Literal['eV', 'Ha'] = 'eV'): + + if isinstance(folderpath, str): + folderpath = Path(folderpath) + + out = Output.from_file(folderpath / output_name) + eigs = Eigenvals.from_file(folderpath / f'{jdft_prefix}.eigenvals', output=out) + fills = Fillings.from_file(folderpath / f'{jdft_prefix}.fillings', output=out) + kpts = kPts.from_file(folderpath / f'{jdft_prefix}.kPts') + if units == 'eV': + return DOS(eigenvalues=eigs.eigenvalues * Hartree2eV, + weights=kpts.weights, + efermi=out.mu * Hartree2eV, + occupations=fills.occupations) + elif units == 'Ha': + return DOS(eigenvalues=eigs.eigenvalues, + weights=kpts.weights, + efermi=out.mu, + occupations=fills.occupations) + else: + raise ValueError(f'units can be "eV" or "Ha", however you entered "{units}"') + + +class BandProjections: + def __init__(self, + proj_coeffs: NDArray[Shape['Nspin, Nkpts, Nbands, Norbs'], Number], + weights: NDArray[Shape['Nkpts'], Number], + species: list[str], + norbs_per_atomtype: dict, + orbs_names: list[str], + orbs_data: list[dict]): + self.proj_coeffs = proj_coeffs + self.weights = weights + self.species = species + self.norbs_per_atomtype = norbs_per_atomtype + self.orbs_names = orbs_names + self.orbs_data = orbs_data + + self.eigenvalues = None + + @property + def nspin(self): + return self.proj_coeffs.shape[0] + + @property + def nkpts(self): + return self.proj_coeffs.shape[1] + + @property + def nbands(self): + return self.proj_coeffs.shape[2] + + @property + def norbs(self): + return self.proj_coeffs.shape[3] + + @staticmethod + def from_file(filepath: str | Path): + + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'x': r'#\s+\d+'} + matches = regrep(str(filepath), patterns) + + nstates = int(data[0].split()[0]) + nbands = int(data[0].split()[2]) + norbs = int(data[0].split()[4]) + + if 'spin' in data[int(matches['x'][0][1])]: + nspin = 2 + else: + nspin = 1 + + nkpts = int(nstates / nspin) + + proj_coeffs = np.zeros((nspin, nkpts, nbands, norbs)) + weights = np.zeros(nstates) + + start_lines = [] + for i, match in enumerate(matches['x']): + start_lines.append(int(match[1])) + weights[i] = float(re.sub(r'[^0-9.]', '', data[int(match[1])].split()[7])) + + if nspin == 2 and not np.array_equal(weights[:len(weights) // 2], weights[len(weights) // 2:]): + raise ValueError(f'Kpts weights can not be correctly split {weights=}') + if nspin == 2: + weights = weights[:len(weights) // 2] + + species = [] + norbs_per_atomtype = {} + orbs_names = [] + orbs_data = [] + + idx_atom = -1 + for iline in range(2, start_lines[0]): + line = data[iline].split() + atomtype = line[0] + natoms_per_atomtype = int(line[1]) + species += [atomtype] * natoms_per_atomtype + norbs_per_atomtype[line[0]] = int(line[2]) + + l_max = int(line[3]) + nshalls_per_l = [] + for i in range(l_max + 1): + nshalls_per_l.append(int(line[4 + i])) + + for i in range(natoms_per_atomtype): + idx_atom += 1 + for l, n_max in zip(range(l_max + 1), nshalls_per_l): + for n in range(n_max): + if l == 0: + orbs_names.append(f'{idx_atom} {atomtype} s {n + 1}({n_max})') + orbs_data.append({'atom_type': atomtype, + 'atom_index': idx_atom, + 'l': l, + 'm': 0, + 'orb_name': 's'}) + elif l == 1: + for m, m_name in zip([-1, 0, 1], ['p_x', 'p_y', 'p_z']): + orbs_names.append(f'{idx_atom} {atomtype} {m_name} {n + 1}({n_max})') + orbs_data.append({'atom_type': atomtype, + 'atom_index': idx_atom, + 'l': l, + 'm': m, + 'orb_name': m_name}) + elif l == 2: + for m, m_name in zip([-2, -1, 0, 1, 2], ['d_xy', 'd_yz', 'd_z^2', 'd_xz', 'd_x^2-y^2']): + orbs_names.append(f'{idx_atom} {atomtype} {m_name} {n + 1}({n_max})') + orbs_data.append({'atom_type': atomtype, + 'atom_index': idx_atom, + 'l': l, + 'm': m, + 'orb_name': m_name}) + elif l > 2: + raise NotImplementedError('Only s, p snd d orbitals are currently supported') + + ikpt_major = -1 + ikpt_minor = -1 + for istate, (start, stop) in enumerate(zip(start_lines[:-1], start_lines[1:])): + if nspin == 2: + if data[start].split()[9] == '+1;': + ispin = 0 + ikpt_major += 1 + ikpt = ikpt_major + elif data[start].split()[9] == '-1;': + ispin = 1 + ikpt_minor += 1 + ikpt = ikpt_minor + else: + raise ValueError(f'Can\'t determine spin in string {data[start].split()}') + else: + ispin = 0 + ikpt = istate + + for iband, line in enumerate(range(start + 1, stop)): + proj_coeffs[ispin, ikpt, iband] = [float(k) for k in data[line].split()] + + return BandProjections(proj_coeffs, weights / 2, species, norbs_per_atomtype, orbs_names, orbs_data) + + def get_PDOS(self, + atom_numbers: list[int] | int, + eigenvals: Eigenvals, + get_orbs_names: bool = False, + specific_l: int = None, + dE: float = 0.01, + emin: float = None, + emax: float = None, + zero_at_fermi: bool = False, + sigma: float = 0.02, + efermi: float = None) -> Union[tuple[NDArray[Shape['Ngrid'], Number], + NDArray[Shape['Nspin, Norbs_selected, Ngrid'], Number]], + tuple[NDArray[Shape['Ngrid'], Number], + NDArray[Shape['Nspin, Norbs_selected, Ngrid'], Number], + list[str]]]: + self.eigenvalues = eigenvals.eigenvalues + if isinstance(atom_numbers, int): + atom_numbers = [atom_numbers] + + if zero_at_fermi is True and efermi is None: + raise ValueError('You can not set zero_at_fermi=True if you did not specify efermi value') + + if emin is None: + emin = np.min(self.eigenvalues) - 1 + if emax is None: + emax = np.max(self.eigenvalues) + 1 + + E_arr = np.arange(emin, emax, dE) + ngrid = E_arr.shape[0] + + idxs = [] + for atom in atom_numbers: + start = sum([self.norbs_per_atomtype[i] for i in self.species[:atom]]) + for i in range(self.norbs_per_atomtype[self.species[atom]]): + idxs.append(start + i) + + if specific_l is not None: + idxs = [idx for idx in idxs if self.orbs_data[idx]['l'] == specific_l] + + proj_coeffs_weighted = self.proj_coeffs[:, :, :, idxs] + + for spin in range(self.nspin): + for i, weight_kpt in enumerate(self.weights): + proj_coeffs_weighted[spin, i] *= weight_kpt + + W_arr = np.moveaxis(proj_coeffs_weighted, [1, 2, 3], [2, 3, 1]) + G_arr = EBS.gaussian_smearing(E_arr, self.eigenvalues, sigma) + + PDOS_arr = np.zeros((self.nspin, len(idxs), ngrid)) + for spin in range(self.nspin): + for idx in range(len(idxs)): + PDOS_arr[spin, idx] = np.sum(G_arr[spin, :, :, :] * W_arr[spin, idx, :, :, None], + axis=(0, 1)) + + if self.nspin == 1: + PDOS_arr *= 2 + + if get_orbs_names: + if zero_at_fermi: + return E_arr - efermi, PDOS_arr, [self.orbs_names[i] for i in idxs] + else: + return E_arr, PDOS_arr, [self.orbs_names[i] for i in idxs] + else: + if zero_at_fermi: + return E_arr - efermi, PDOS_arr + else: + return E_arr, PDOS_arr + + +def VVSHE_2_mu_Ha(V): + V_ref = 4.66 + return - (V_ref + V) * eV2Hartree + + +def mu_Ha_2_VVSHE(mu): + V_ref = 4.66 + return - (mu * Hartree2eV + V_ref) \ No newline at end of file diff --git a/electrochemistry/echem/io_data/neb.py b/electrochemistry/echem/io_data/neb.py new file mode 100644 index 0000000..c17ec42 --- /dev/null +++ b/electrochemistry/echem/io_data/neb.py @@ -0,0 +1,117 @@ +from monty.re import regrep +import matplotlib.pyplot as plt +from pathlib import Path +from echem.io_data.jdftx import Output +from echem.core.constants import Hartree2eV +import numpy as np + +def get_energies_from_logs(folderpath, plot=False, dpi=200): + patterns = {'en': r'(\d+).(\d+)\s+Current Energy:\s+(.\d+\.\d+)', 'iter': r'Now starting iteration (\d+) on\s+\[(.+)\]'} + NEBlogpath = Path(folderpath) / 'logfile_NEB.log' + pylogpath = Path(folderpath) / 'py.log' + matches_neb = regrep(str(NEBlogpath), patterns) + matches_py = regrep(str(pylogpath), patterns) + iterations_number = len(matches_py['iter']) + energies = [] + n_images_list = [] + for i in range(iterations_number): + energies.append([]) + images_list = matches_py['iter'][i][0][1].split(', ') + energies[i] = {key: [] for key in images_list} + n_images = len(images_list) + n_images_list.append(n_images) + for i in range(len(matches_neb['en'])): + iteration = int(matches_neb['en'][i][0][0]) + image = matches_neb['en'][i][0][1] + energies[iteration - 1][image].append(float(matches_neb['en'][i][0][2])) + if plot: + max_i = 0 + for i in range(len(energies)): + plt.figure(dpi=dpi) + barrier = [] + all_images = [] + for image in energies[i].keys(): + if int(image) > max_i: + max_i = int(image) + plt.scatter([int(image) for _ in range(len(energies[i][image]))], energies[i][image], c=f'C{int(image)}') + if len(energies[i][image]) != 0: + plt.scatter(int(image), energies[i][image][-1], c=f'C{int(image)}') + barrier.append(energies[i][image][-1]) + all_images.append(int(image)) + plt.plot(all_images, barrier, c='black') + return plt, energies + else: + return energies + +def get_energies_from_outs(folderpath, opt_history=False, plot=False, dpi=200): + folderpath /= 'iterations' + neb_barriers_hist = [] + neb_barriers = [] + for iter, iter_path in enumerate(folderpath.glob('iter_*')): + neb_barriers.append([]) + neb_barriers_hist.append([]) + for f_path in iter_path.glob('[0-9]'): + out = Output.from_file(f_path / 'output.out') + if opt_history: + neb_barriers_hist[iter].append(out.energy_ionic_hist['G'] * Hartree2eV) + neb_barriers[iter].append(out.energy_ionic_hist['G'][-1] * Hartree2eV) + if plot: + if opt_history: + for i, barrier in enumerate(neb_barriers_hist): + plt.figure(dpi=dpi) + plt.title(f'Iteration {i}') + for i, traj in enumerate(barrier): + plt.plot(traj, label=i) + plt.legend(frameon=False) + plt.figure(dpi=dpi) + for i, barrier in enumerate(neb_barriers): + plt.plot(barrier, label=i) + plt.legend(frameon=False) + return plt, neb_barriers, neb_barriers_hist + else: + plt.figure(dpi=dpi) + for i, barrier in enumerate(neb_barriers): + plt.plot(barrier, label=i) + plt.legend(frameon=False) + return plt, neb_barriers + else: + return neb_barriers + +def get_energies_from_pylog(filepath, plot=False, dpi=200): + energies = [] + with open(filepath) as f: + data = f.readlines() + for line in data: + if 'Energies after iteration' in line: + energies.append(list(map(float, line.strip().split('[')[1][:-1].split(', ')))) + if plot: + plt.figure(dpi=dpi) + for i, e in enumerate(energies): + plt.plot(e, label=i) + plt.legend(frameon=False) + return plt, energies + else: + return energies + +def get_energies_from_NEBlog(folderpath, plot=False, dpi=200): + patterns = {'en': r'(\d+)\s+Current Energy:\s+(.\d+\.\d+)', \ + 'images': r'Successfully initialized JDFTx calculator(.+)/(\d+)'} + NEBlogpath = Path(folderpath) / 'logfile_NEB.log' + matches_neb = regrep(str(NEBlogpath), patterns) + nimages = len(matches_neb['images']) + energies = [[] for i in range(nimages)] + for i in range(len(matches_neb['en'])): + image = int(matches_neb['en'][i][0][0]) + energies[image-1].append(float(matches_neb['en'][i][0][1])) + if plot: + plt.figure(dpi=dpi) + barrier = [] + all_images = [] + for image in range(len(energies)): + plt.scatter([image for _ in range(len(energies[image]))], energies[image], c=f'C{image}') + barrier.append(energies[image][-1]) + all_images.append(int(image)) + plt.plot(all_images, barrier, c='black') + return plt, energies + else: + return energies \ No newline at end of file diff --git a/electrochemistry/echem/io_data/orca.py b/electrochemistry/echem/io_data/orca.py new file mode 100644 index 0000000..7c01736 --- /dev/null +++ b/electrochemistry/echem/io_data/orca.py @@ -0,0 +1,171 @@ +import numpy as np +import pandas as pd +import re +from monty.re import regrep +from tqdm import tqdm +from .universal import Xyz +from nptyping import NDArray, Shape, Number + + +class SCFLog: + """""" + def __init__(self, eigenvalues=None, occupation=None, mol_orbs=None): + """""" + self.eigenvalues = eigenvalues + self.occupations = occupation + self.mol_orbs = mol_orbs + + @property + def natoms(self): + if self.mol_orbs is not None: + return np.max(self.mol_orbs[0]['atom_ids']) + 1 + else: + return ValueError('natoms might be calculated only if mol_orbs had been read') + + @property + def nbands(self): + if self.eigenvalues is not None: + return len(self.eigenvalues[0]) + elif self.mol_orbs is not None: + return len(self.mol_orbs[0].columns) - 3 + else: + return ValueError('nbands might be calculated only if eigenvalues or mol_orbs had been read') + + @property + def nsteps(self): + if self.eigenvalues is not None: + return len(self.eigenvalues) + elif self.mol_orbs is not None: + return len(self.mol_orbs) + else: + return ValueError('nbands might be calculated only if eigenvalues or mol_orbs had been read') + + @staticmethod + def from_file(filepath): + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'eigs': 'ORBITAL ENERGIES', + 'mos': 'MOLECULAR ORBITALS'} + matches = regrep(filepath, patterns) + + occs = [] + eigs = [] + for match in tqdm(matches['eigs'], desc='Eigenvalues', total=len(matches['eigs'])): + eigs_tmp = [] + occs_tmp = [] + i = match[1] + 4 + while data[i] != '\n' and data[i] != '------------------\n': + line = data[i].split() + occs_tmp.append(float(line[1])) + eigs_tmp.append(float(line[3])) + i += 1 + occs.append(occs_tmp) + eigs.append(eigs_tmp) + + mos_arr = [] + for match in tqdm(matches['mos'], desc='Molecular Orbitals', total=len(matches['mos'])): + df = pd.DataFrame() + first_columns_appended = None + last_batch_added = False + i = match[1] + 2 + + while data[i] != '\n' and data[i] != '------------------\n': + if re.match(r'\s*\w+\s+\w+\s+([-+]?\d*\.\d*\s+)+', data[i]) is not None: + last_batch_added = False + line = data[i].split() + if first_columns_appended is False: + atom_number = re.match(r'\d+', line[0]) + mos_tmp[0].append(int(atom_number[0])) + atom_symbol = line[0][len(atom_number[0]):] + mos_tmp[1].append(atom_symbol) + orbital = line[1] + mos_tmp[2].append(orbital) + for j, value in enumerate(line[2:]): + mos_tmp[3 + j].append(float(value)) + i += 1 + elif first_columns_appended is True: + for j, value in enumerate(line[2:]): + mos_tmp[j].append(float(value)) + i += 1 + else: + pass + + elif re.match(r'\s*(\d+\s+)+', data[i]) is not None: + line = data[i].split() + if first_columns_appended is False: + first_columns_appended = True + last_batch_added = True + df['atom_ids'] = mos_tmp[0][1:] + df['species'] = mos_tmp[1][1:] + df['orbital'] = mos_tmp[2][1:] + for j in range(3, len(mos_tmp)): + df[mos_tmp[j][0]] = mos_tmp[j][1:] + mos_tmp = [[] for _ in range(len(line))] + for j, n_mo in enumerate(line): + mos_tmp[j].append(int(n_mo)) + i += 1 + elif first_columns_appended is None: + last_batch_added = True + mos_tmp = [[] for j in range(len(line) + 3)] + mos_tmp[0].append('') + mos_tmp[1].append('') + mos_tmp[2].append('') + for j, n_mo in enumerate(line): + mos_tmp[3 + j].append(int(n_mo)) + first_columns_appended = False + i += 1 + elif first_columns_appended is True: + last_batch_added = True + for j in range(len(mos_tmp)): + df[mos_tmp[j][0]] = mos_tmp[j][1:] + mos_tmp = [[] for _ in range(len(line))] + for j, n_mo in enumerate(line): + mos_tmp[j].append(int(n_mo)) + i += 1 + else: + i += 1 + + if not last_batch_added: + # df = pd.concat([df, pd.DataFrame(mos_tmp)], axis=1) + for j in range(len(mos_tmp)): + df[mos_tmp[j][0]] = mos_tmp[j][1:] + + mos_arr.append(df) + + return SCFLog(np.array(eigs), np.array(occs), mos_arr) + + +class XyzTrajectory: + def __init__(self, + first_xyz: Xyz, + trajectory: NDArray[Shape['Nsteps, Natoms, 3'], Number], + energies_pot: NDArray[Shape['Nsteps'], Number]): + self.first_xyz = first_xyz + self.trajectory = trajectory + self.energies_pot = energies_pot + + @staticmethod + def from_file(filepath): + first_xyz = Xyz.from_file(filepath) + + trajectory = [] + energies_pot = [] + with open(filepath, 'rt') as file: + while True: + try: + natoms = int(file.readline().strip()) + except: + break + line = file.readline() + energies_pot.append(float(line.split()[5])) + #energies_pot.append(float(line.split()[8].split('=')[1])) + + coords = np.zeros((natoms, 3)) + for i in range(natoms): + line = file.readline().split() + coords[i] = [float(j) for j in line[1:]] + trajectory.append(coords) + + return XyzTrajectory(first_xyz, np.array(trajectory), np.array(energies_pot)) diff --git a/electrochemistry/echem/io_data/qe.py b/electrochemistry/echem/io_data/qe.py new file mode 100644 index 0000000..2d7b2e7 --- /dev/null +++ b/electrochemistry/echem/io_data/qe.py @@ -0,0 +1,129 @@ +import numpy as np +from monty.re import regrep +import itertools +import typing + + +class QEOutput: + def __init__(self): + self.patterns = {'nkpts': r'number of k points=\s+([\d]+)', + 'kpts_coord': r'k\s*=\s*(-?\d.[\d]+)\s*(-?\d.[\d]+)\s*(-?\d.[\d]+)\s*\([\d]+ PWs\)', + 'occupations': 'occupation numbers', + 'efermi': r'the Fermi energy is\s*(-?[\d]+.[\d]+) ev'} + self.eigenvalues = None + self.weights = None + self.occupations = None + self.efermi = None + self.nkpt = None + + @staticmethod + def _GaussianSmearing(x, x0, sigma): + """Simulate the Delta function by a Gaussian shape function""" + return 1 / (np.sqrt(2 * np.pi) * sigma) * np.exp(-(x - x0) ** 2 / (2 * sigma ** 2)) + + def from_file(self, filepath): + matches = regrep(filepath, self.patterns) + + if len(matches['kpts_coord']) != 0: + with open(filepath, 'rt') as file: + file_data = file.readlines() + eigenvalues = [] + for start, end in zip(matches['kpts_coord'], matches['occupations']): + data = file_data[start[1] + 2:end[1] - 1] + data = [float(i) for i in itertools.chain.from_iterable([line.split() for line in data])] + eigenvalues.append(data) + self.eigenvalues = np.array(eigenvalues) + + occupations = [] + n_strings_occups = matches['occupations'][0][1] - matches['kpts_coord'][0][1] - 1 + for start in matches['occupations']: + data = file_data[start[1] + 1: start[1] + n_strings_occups] + data = [float(i) for i in itertools.chain.from_iterable([line.split() for line in data])] + occupations.append(data) + self.occupations = np.array(occupations) + + self.efermi = float(matches['efermi'][0][0][0]) + self.nkpt = int(matches['nkpts'][0][0][0]) + + weights = np.zeros(self.nkpt) + + for i in range(self.nkpt): + weights[i] = file_data[matches['nkpts'][0][1]+2+i].split()[-1] + self.weights = weights + + def get_band_eigs(self, bands): + if type(bands) is int: + return np.array([eig for eig in self.eigenvalues[:, bands]]) + elif isinstance(bands, typing.Iterable): + return np.array([[eig for eig in self.eigenvalues[:, band]] for band in bands]) + else: + raise ValueError('Variable bands should be int or iterable') + + def get_band_occ(self, bands): + if type(bands) is int: + return [occ for occ in self.occupations[:, bands]] + elif isinstance(bands, typing.Iterable): + return np.array([[occ for occ in self.occupations[:, band]] for band in bands]) + else: + raise ValueError('Variable bands should be int or iterable') + + def get_DOS(self, **kwargs): + """Calculate Density of States based on eigenvalues and its weights + + Args: + dE (float): step of energy array in function output + zero_at_fermi (bool, optional): if True Fermi energy will be equal to zero + sm_param (dict, optional): parameters for smooth DOS. + E_min (float, str): minimum value in DOS calculation. If E_min == 'min' left border of energy + is equal to the minimum eigenvalue + E_max (float, str): maximum value in DOS calculation. If E_max == 'max' right border of energy + is equal to the maximum eigenvalue + bw_method (float): The method used to calculate the estimator bandwidth. This can be 'scott', + 'silverman', a scalar constant or a callable. If a scalar, this will be used directly as `kde.factor`. + If a callable, it should take a `gaussian_kde` instance as only parameter and return a scalar. + If None (default), 'scott' is used. + nelec (int): Number of electrons in the system. DOS integral to efermi should be equal to the nelec + + Returns: + E, DOS - Two 1D np.arrays that contain energy and according DOS values + """ + if 'zero_at_fermi' in kwargs: + zero_at_fermi = kwargs['zero_at_fermi'] + else: + zero_at_fermi = False + + if 'dE' in kwargs: + dE = kwargs['dE'] + else: + dE = 0.01 + + if 'smearing' in kwargs: + smearing = kwargs['smearing'] + else: + smearing = 'Gaussian' + + if smearing == 'Gaussian': + if 'sigma' in kwargs: + sigma = kwargs['sigma'] + else: + sigma = 0.02 + if 'emin' in kwargs: + E_min = kwargs['emin'] + else: + E_min = np.min(self.eigenvalues) + if 'emax' in kwargs: + E_max = kwargs['emax'] + else: + E_max = np.max(self.eigenvalues) + E_arr = np.arange(E_min, E_max, dE) + + DOS_arr = np.zeros_like(E_arr) + for energy_kpt, weight in zip(self.eigenvalues, self.weights): + for energy in energy_kpt: + DOS_arr += weight * self._GaussianSmearing(E_arr, energy, sigma) + # 2 is not used because sum(weights) = 2 + + if zero_at_fermi: + return E_arr - self.efermi, DOS_arr + else: + return E_arr, DOS_arr diff --git a/electrochemistry/echem/io_data/universal.py b/electrochemistry/echem/io_data/universal.py new file mode 100644 index 0000000..aeade53 --- /dev/null +++ b/electrochemistry/echem/io_data/universal.py @@ -0,0 +1,394 @@ +import numpy as np +from echem.core.constants import ElemNum2Name, ElemName2Num, Bohr2Angstrom, Angstrom2Bohr +from echem.core.structure import Structure +import warnings + + +class Cube: + def __init__(self, + data: np.ndarray, + structure: Structure, + origin: np.ndarray, + units_data: str = 'Bohr', + comment: str = None, + charges=None, + dset_ids=None): + self.volumetric_data = data + self.structure = structure + self.origin = origin + self.units_data = units_data + + if comment is None: + self.comment = 'Comment is not defined\nGood luck!\n' + else: + self.comment = comment + + if charges is None: + self.charges = np.zeros(structure.natoms) + else: + self.charges = charges + + self.dset_ids = dset_ids + + def __repr__(self): + shape = self.volumetric_data.shape + return f'{self.comment}\n' + f'NX: {shape[0]}\nNY: {shape[1]}\nNZ: {shape[2]}\n' + \ + f'Origin:\n{self.origin[0]:.5f} {self.origin[1]:.5f} {self.origin[2]:.5f}\n' + \ + repr(self.structure) + + def __add__(self, other): + assert isinstance(other, Cube), 'Other object must belong to Cube class' + assert np.array_equal(self.origin, other.origin), 'Two Cube instances must have the same origin' + assert self.volumetric_data.shape == other.volumetric_data.shape, 'Two Cube instances must have ' \ + 'the same shape of volumetric_data' + if self.structure != other.structure: + warnings.warn('Two Cube instances have different structures. ' + 'The structure will be taken from the 1st (self) instance. ' + 'Hope you know, what you are doing') + + return Cube(self.volumetric_data + other.volumetric_data, self.structure, self.origin) + + def __sub__(self, other): + assert isinstance(other, Cube), 'Other object must belong to Cube class' + assert np.array_equal(self.origin, other.origin), 'Two Cube instances must have the same origin' + assert self.volumetric_data.shape == other.volumetric_data.shape, 'Two Cube instances must have ' \ + 'the same shape of volumetric_data' + if self.structure != other.structure: + warnings.warn('\nTwo Cube instances have different structures. ' + 'The structure will be taken from the 1st (self) instance. ' + 'Hope you know, what you are doing') + + return Cube(self.volumetric_data - other.volumetric_data, self.structure, self.origin) + + def __neg__(self): + return Cube(-self.volumetric_data, self.structure, self.origin) + + def __mul__(self, other): + assert isinstance(other, Cube), 'Other object must belong to Cube class' + assert np.array_equal(self.origin, other.origin), 'Two Cube instances must have the same origin' + assert self.volumetric_data.shape == other.volumetric_data.shape, 'Two Cube instances must have ' \ + 'the same shape of volumetric_data' + if self.structure != other.structure: + warnings.warn('\nTwo Cube instances have different structures. ' + 'The structure will be taken from the 1st (self) instance. ' + 'Hope you know, what you are doing') + + return Cube(self.volumetric_data * other.volumetric_data, self.structure, self.origin) + + @staticmethod + def from_file(filepath): + with open(filepath, 'rt') as file: + comment_1 = file.readline() + comment_2 = file.readline() + comment = comment_1 + comment_2 + + line = file.readline().split() + natoms = int(line[0]) + + if natoms < 0: + dset_ids_flag = True + natoms = abs(natoms) + else: + dset_ids_flag = False + + origin = np.array([float(line[1]), float(line[2]), float(line[3])]) + + if len(line) == 4: + n_data = 1 + elif len(line) == 5: + n_data = int(line[4]) + + line = file.readline().split() + NX = int(line[0]) + xaxis = np.array([float(line[1]), float(line[2]), float(line[3])]) + line = file.readline().split() + NY = int(line[0]) + yaxis = np.array([float(line[1]), float(line[2]), float(line[3])]) + line = file.readline().split() + NZ = int(line[0]) + zaxis = np.array([float(line[1]), float(line[2]), float(line[3])]) + + if NX > 0 and NY > 0 and NZ > 0: + units = 'Bohr' + elif NX < 0 and NY < 0 and NZ < 0: + units = 'Angstrom' + else: + raise ValueError('The sign of the number of all voxels should be > 0 or < 0') + + if units == 'Angstrom': + NX, NY, NZ = -NX, -NY, -NZ + + lattice = np.array([xaxis * NX, yaxis * NY, zaxis * NZ]) + + species = [] + charges = np.zeros(natoms) + coords = np.zeros((natoms, 3)) + + for atom in range(natoms): + line = file.readline().split() + species += [ElemNum2Name[int(line[0])]] + charges[atom] = float(line[1]) + coords[atom, :] = line[2:] + + if units == 'Bohr': + lattice = Bohr2Angstrom * lattice + coords = Bohr2Angstrom * coords + origin = Bohr2Angstrom * origin + + structure = Structure(lattice, species, coords, coords_are_cartesian=True) + + dset_ids = None + dset_ids_processed = -1 + if dset_ids_flag is True: + dset_ids = [] + line = file.readline().split() + n_data = int(line[0]) + if n_data < 1: + raise ValueError(f'Bad value of n_data: {n_data}') + dset_ids_processed += len(line) + dset_ids += [int(i) for i in line[1:]] + while dset_ids_processed < n_data: + line = file.readline().split() + dset_ids_processed += len(line) + dset_ids += [int(i) for i in line] + dset_ids = np.array(dset_ids) + + if n_data != 1: + raise NotImplemented(f'The processing of cube files with more than 1 data values is not implemented.' + f' n_data = {n_data}') + + data = np.zeros((NX, NY, NZ)) + indexes = np.arange(0, NX * NY * NZ) + indexes_1 = indexes // (NY * NZ) + indexes_2 = (indexes // NZ) % NY + indexes_3 = indexes % NZ + + i = 0 + for line in file: + for value in line.split(): + data[indexes_1[i], indexes_2[i], indexes_3[i]] = float(value) + i += 1 + + return Cube(data, structure, origin, units, comment, charges, dset_ids) + + #def reduce(self, factor): + # from skimage.measure import block_reduce + # try: + # volumetric_data_reduced = block_reduce(self.volumetric_data, block_size=(factor, factor, factor), func=np.mean) + # Ns_reduced = np.shape(volumetric_data_reduced) + # except: + # raise ValueError('Try another factor value') + # return Cube(volumetric_data_reduced, self.structure, self.comment, Ns_reduced, self.charges) + + def to_file(self, filepath, units='Bohr'): + if not self.structure.coords_are_cartesian: + self.structure.mod_coords_to_cartesian() + + Ns = np.array(self.volumetric_data.shape) + width_Ni = len(str(np.max(Ns))) + if units == 'Angstrom': + Ns = - Ns + width_Ni += 1 + width_lattice = len(str(int(np.max(self.structure.lattice)))) + 7 + width_coord = len(str(int(np.max(self.structure.coords)))) + 7 + elif units == 'Bohr': + lattice = self.get_voxel() * Angstrom2Bohr + coords = self.structure.coords * Angstrom2Bohr + origin = self.origin * Angstrom2Bohr + width_lattice = len(str(int(np.max(lattice)))) + 7 + width_coord = len(str(int(np.max(coords)))) + 7 + else: + raise ValueError(f'Irregular units flag: {units}. Units must be \'Bohr\' or \'Angstrom\'') + + if np.sum(self.structure.lattice < 0): + width_lattice += 1 + if np.sum(self.structure.coords < 0): + width_coord += 1 + width = np.max([width_lattice, width_coord]) + + if self.dset_ids is not None: + natoms = - self.structure.natoms + else: + natoms = self.structure.natoms + width_natoms = len(str(natoms)) + width_1_column = max(width_Ni, width_natoms) + + with open(filepath, 'w') as file: + file.write(self.comment) + + if units == 'Angstrom': + file.write(f' {natoms:{width_1_column}} {self.origin[0]:{width}.6f} ' + f' {self.origin[1]:{width}.6f} {self.origin[2]:{width}.6f}\n') + for N_i, lattice_vector in zip(Ns, self.get_voxel()): + file.write(f' {N_i:{width_1_column}} {lattice_vector[0]:{width}.6f} ' + f' {lattice_vector[1]:{width}.6f} {lattice_vector[2]:{width}.6f}\n') + for atom_name, charge, coord in zip(self.structure.species, self.charges, self.structure.coords): + file.write( + f' {ElemName2Num[atom_name]:{width_1_column}} {charge:{width}.6f} ' + f' {coord[0]:{width}.6f} {coord[1]:{width}.6f} {coord[2]:{width}.6f}\n') + + elif units == 'Bohr': + file.write(f' {natoms:{width_1_column}} {origin[0]:{width}.6f} ' + f' {origin[1]:{width}.6f} {origin[2]:{width}.6f}\n') + for N_i, lattice_vector in zip(Ns, lattice): + file.write(f' {N_i:{width_1_column}} {lattice_vector[0]:{width}.6f} ' + f' {lattice_vector[1]:{width}.6f} {lattice_vector[2]:{width}.6f}\n') + for atom_name, charge, coord in zip(self.structure.species, self.charges, coords): + file.write( + f' {ElemName2Num[atom_name]:{width_1_column}} {charge:{width}.6f} ' + f' {coord[0]:{width}.6f} {coord[1]:{width}.6f} {coord[2]:{width}.6f}\n') + + else: + raise ValueError(f'Irregular units flag: {units}. Units must be \'Bohr\' or \'Angstrom\'') + + if self.dset_ids is not None: + m = len(self.dset_ids) + file.write(f' {m:{width_1_column}}' + ' ') + for dset_id in self.dset_ids: + file.write(str(dset_id) + ' ') + file.write('\n') + + for i in range(abs(Ns[0])): + for j in range(abs(Ns[1])): + for k in range(abs(Ns[2])): + file.write(str(' %.5E' % self.volumetric_data[i][j][k])) + if k % 6 == 5: + file.write('\n') + file.write('\n') + + def mod_to_zero_origin(self): + self.structure.coords -= self.origin + self.origin = np.zeros(3) + + def get_average_along_axis(self, axis): + """ + Gets average value along axis + Args: + axis (int): + if 0 than average along x wil be calculated + if 1 along y + if 2 along z + + Returns: + np.array of average value along selected axis + """ + if axis == 2: + return np.mean(self.volumetric_data, (0, 1)) + elif axis == 1: + return np.mean(self.volumetric_data, (0, 2)) + elif axis == 0: + return np.mean(self.volumetric_data, (1, 2)) + else: + raise ValueError('axis can be only 0, 1 or 2') + + def get_average_along_axis_max(self, axis: int, scale=None): + """Calculate the vacuum level (the maximum planar average value along selected axis) + + Args: + axis (int): The axis number along which the planar average is calculated. The first axis is 0 + scale (float): The value that is multiplying by the result. It's used for converting between + different units + + Returns: + (float): The vacuum level multiplied by scale factor + + """ + avr = self.get_average_along_axis(axis) + if scale is None: + return np.max(avr) + else: + return scale * np.max(avr) + + def get_voxel(self, units='Angstrom'): + NX, NY, NZ = self.volumetric_data.shape + voxel = self.structure.lattice.copy() + voxel[0] /= NX + voxel[1] /= NY + voxel[2] /= NZ + if units == 'Angstrom': + return voxel + elif units == 'Bohr': + return voxel * Angstrom2Bohr + else: + raise ValueError('units can be \'Angstrom\' or \'Bohr\'') + + def get_integrated_number(self): + if self.units_data == 'Bohr': + voxel_volume = np.linalg.det(self.get_voxel(units='Bohr')) + return voxel_volume * np.sum(self.volumetric_data) + else: + raise NotImplemented() + + def assign_top_n_data_to_atoms(self, n_top, r): + """Assign top n abs of volumetric data to atoms. Might be used to assign electron density to atoms. + + Args: + n_top (int): Number of voxels that will be analysed + r (float): Radius. A voxel is considered belonging to atom is the distance between the voxel center and ] + atom is less than r. + + Returns: + (np.ndarray): Array of boolean values. I-th raw represents i-th atom, j-th column represents j-th voxel + """ + sorted_indices = np.array(np.unravel_index(np.argsort(-np.abs(self.volumetric_data), axis=None), + self.volumetric_data.shape)).T + translation_vector = np.sum(self.structure.lattice, axis=0) + voxels_centres = sorted_indices[:n_top, :] * translation_vector + translation_vector / 2 + self.origin + + atom_indices = list(range(self.structure.natoms)) + + if self.structure.natoms == 1: + return np.linalg.norm(voxels_centres - self.structure.coords[0], axis=-1) < r + else: + return np.linalg.norm(np.broadcast_to(voxels_centres, (self.structure.natoms,) + voxels_centres.shape) - + np.expand_dims(self.structure.coords[atom_indices], axis=1), axis=-1) < r + + +class Xyz: + def __init__(self, structure, comment): + self.structure = structure + self.comment = comment + + @staticmethod + def from_file(filepath): + with open(filepath, 'rt') as file: + natoms = int(file.readline().strip()) + comment = file.readline() + + coords = np.zeros((natoms, 3)) + species = [] + for i in range(natoms): + line = file.readline().split() + species.append(line[0]) + coords[i] = [float(j) for j in line[1:]] + + struct = Structure(np.zeros((3, 3)), species, coords, coords_are_cartesian=True) + + return Xyz(struct, comment) + + +class XyzTrajectory: + def __init__(self, first_xyz, trajectory): + self.first_xyz = first_xyz + self.trajectory = trajectory + + @staticmethod + def from_file(filepath): + first_xyz = Xyz.from_file(filepath) + + trajectory = [] + with open(filepath, 'rt') as file: + while True: + try: + natoms = int(file.readline().strip()) + except: + break + file.readline() + + coords = np.zeros((natoms, 3)) + for i in range(natoms): + line = file.readline().split() + coords[i] = [float(j) for j in line[1:]] + trajectory.append(coords) + + return XyzTrajectory(first_xyz, np.array(trajectory)) diff --git a/electrochemistry/echem/io_data/vasp.py b/electrochemistry/echem/io_data/vasp.py new file mode 100644 index 0000000..c3c01e9 --- /dev/null +++ b/electrochemistry/echem/io_data/vasp.py @@ -0,0 +1,675 @@ +from __future__ import annotations +import numpy as np +from typing import Union, List, Iterable +from monty.re import regrep +from echem.core.structure import Structure +from ..io_data.universal import Cube +from echem.core.electronic_structure import EBS +from echem.core.ionic_dynamics import IonicDynamics +from echem.core.constants import Angstrom2Bohr +from . import jdftx +from pymatgen.io.vasp import Procar as Procar_pmg +from nptyping import NDArray, Shape, Number +from pathlib import Path +import warnings + + +class Poscar: + """Class that reads VASP POSCAR files""" + def __init__(self, + structure: Structure, + comment: str = None, + sdynamics_data: list = None): + """ + Create a Poscar instance + Args: + structure (Structure class): a base class that contains lattice, coords and species information + comment (str): a VASP comment + sdynamics_data (list, 2D np.array): data about selective dynamics for each atom. [['T', 'T', 'F'], + ['F', 'F', 'F'],...] + """ + self.structure = structure + self.comment = comment + self.sdynamics_data = sdynamics_data + + def __repr__(self): + return f'{self.comment}\n' + repr(self.structure) + + @staticmethod + def from_file(filepath: str | Path): + """ + Static method to read a POSCAR file + Args: + filepath: path to the POSCAR file + + Returns: + Poscar class object + """ + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + comment = data[0].strip() + scale = float(data[1]) + lattice = np.array([[float(i) for i in line.split()] for line in data[2:5]]) + if scale < 0: + # In VASP, a negative scale factor is treated as a volume. + # We need to translate this to a proper lattice vector scaling. + vol = abs(np.linalg.det(lattice)) + lattice *= (-scale / vol) ** (1 / 3) + else: + lattice *= scale + + name_species = data[5].split() + num_species = [int(i) for i in data[6].split()] + species = [] + for name, num in zip(name_species, num_species): + species += [name]*num + + sdynamics_is_used = False + start_atoms = 8 + if data[7][0] in 'sS': + sdynamics_is_used = True + start_atoms = 9 + + coords_are_cartesian = False + if sdynamics_is_used: + if data[8][0] in 'cCkK': + coords_are_cartesian = True + else: + if data[7][0] in 'cCkK': + coords_are_cartesian = True + + coords = [] + coords_scale = scale if coords_are_cartesian else 1 + sdynamics_data = list() if sdynamics_is_used else None + for i in range(start_atoms, start_atoms + np.sum(num_species), 1): + line = data[i].split() + coords.append([float(j) * coords_scale for j in line[:3]]) + if sdynamics_is_used: + for i in range(start_atoms, start_atoms + np.sum(num_species), 1): + line = data[i].split() + sdynamics_data.append([j for j in line[3:6]]) + + struct = Structure(lattice, species, coords, coords_are_cartesian) + + if sdynamics_is_used: + return Poscar(struct, comment, sdynamics_data) + else: + return Poscar(struct, comment) + + def to_file(self, filepath: str | Path): + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'w') + file.write(f'{self.comment}\n') + file.write('1\n') + for vector in self.structure.lattice: + file.write(f' {vector[0]} {vector[1]} {vector[2]}\n') + + species = np.array(self.structure.species) + sorted_order = np.argsort(species, kind='stable') + unique, counts = np.unique(species, return_counts=True) + line = ' ' + for u in unique: + line += u + ' ' + file.write(line + '\n') + line = ' ' + for c in counts: + line += str(c) + ' ' + file.write(line + '\n') + + if self.sdynamics_data is not None: + file.write('Selective dynamics\n') + + if self.structure.coords_are_cartesian: + file.write('Cartesian\n') + else: + file.write('Direct\n') + + if self.sdynamics_data is None: + for i in sorted_order: + atom = self.structure.coords[i] + file.write(f' {atom[0]} {atom[1]} {atom[2]}\n') + else: + for i in sorted_order: + atom = self.structure.coords[i] + sd_atom = self.sdynamics_data[i] + file.write(f' {atom[0]} {atom[1]} {atom[2]} {sd_atom[0]} {sd_atom[1]} {sd_atom[2]}\n') + + file.close() + + def convert(self, format): + if format == 'jdftx': + self.mod_coords_to_cartesian() + return jdftx.Ionpos(self.structure.species, self.structure.coords * Angstrom2Bohr), \ + jdftx.Lattice(np.transpose(self.structure.lattice) * Angstrom2Bohr) + else: + raise ValueError('Only format = jdftx is supported') + + def mod_add_atoms(self, coords, species, sdynamics_data=None): + self.structure.mod_add_atoms(coords, species) + if sdynamics_data is not None: + if any(isinstance(el, list) for el in sdynamics_data): + for sd_atom in sdynamics_data: + self.sdynamics_data.append(sd_atom) + else: + self.sdynamics_data.append(sdynamics_data) + + def mod_change_atoms(self, ids: Union[int, Iterable], + new_coords: Union[Iterable[float], Iterable[Iterable[float]]] = None, + new_species: Union[str, List[str]] = None, + new_sdynamics_data: Union[Iterable[str], Iterable[Iterable[str]]] = None): + self.structure.mod_change_atoms(ids, new_coords, new_species) + if new_sdynamics_data is not None: + if self.sdynamics_data is None: + self.sdynamics_data = [['T', 'T', 'T'] for _ in range(self.structure.natoms)] + if isinstance(ids, Iterable): + for i, new_sdata in zip(ids, new_sdynamics_data): + self.sdynamics_data[i] = new_sdata + else: + self.sdynamics_data[ids] = new_sdynamics_data + + def mod_coords_to_box(self): + assert self.structure.coords_are_cartesian is False, 'This operation allowed only for NON-cartesian coords' + self.structure.coords %= 1 + + def mod_coords_to_direct(self): + self.structure.mod_coords_to_direct() + + def mod_coords_to_cartesian(self): + self.structure.mod_coords_to_cartesian() + + +class Outcar(EBS, IonicDynamics): + """Class that reads VASP OUTCAR files""" + + def __init__(self, + weights: NDArray[Shape['Nkpts'], Number], + efermi_hist: NDArray[Shape['Nisteps'], Number], + eigenvalues_hist: NDArray[Shape['Nisteps, Nspin, Nkpts, Nbands'], Number], + occupations_hist: NDArray[Shape['Nisteps, Nspin, Nkpts, Nbands'], Number], + energy_hist: NDArray[Shape['Nallsteps'], Number], + energy_ionic_hist: NDArray[Shape['Nisteps'], Number], + forces_hist: NDArray[Shape['Nispeps, Natoms, 3'], Number]): + EBS.__init__(self, eigenvalues_hist[-1], weights, efermi_hist[-1], occupations_hist[-1]) + IonicDynamics.__init__(self, forces_hist, None, None, None) + + self.efermi_hist = efermi_hist + self.energy_hist = energy_hist + self.energy_ionic_hist = energy_ionic_hist + self.eigenvalues_hist = eigenvalues_hist + self.occupations_hist = occupations_hist + + def __add__(self, other): + """ + Concatenates Outcar files (all histories). It is useful for ionic optimization. + If k-point meshes from two Outcars are different, weights, eigenvalues and occupations will be taken + from the 2nd (other) Outcar instance + Args: + other (Outcar class): Outcar that should be added to the current Outcar + + Returns (Outcar class): + New Outcar with concatenated histories + """ + assert isinstance(other, Outcar), 'Other object must belong to Outcar class' + assert self.natoms == other.natoms, 'Number of atoms of two files must be equal' + if not np.array_equal(self.weights, other.weights): + warnings.warn('Two Outcar instances have been calculated with different k-point folding. ' + 'Weights, eigenvalues and occupations will be taken from the 2nd (other) instance. ' + 'Hope you know, what you are doing') + return Outcar(other.weights, + np.concatenate((self.efermi_hist, other.efermi_hist)), + other.eigenvalues_hist, + other.occupations_hist, + np.concatenate((self.energy_hist, other.energy_hist)), + np.concatenate((self.energy_ionic_hist, other.energy_ionic_hist)), + np.concatenate((self.forces_hist, other.forces_hist))) + + return Outcar(other.weights, + np.concatenate((self.efermi_hist, other.efermi_hist)), + np.concatenate((self.eigenvalues_hist, other.eigenvalues_hist)), + np.concatenate((self.occupations_hist, other.occupations_hist)), + np.concatenate((self.energy_hist, other.energy_hist)), + np.concatenate((self.energy_ionic_hist, other.energy_ionic_hist)), + np.concatenate((self.forces_hist, other.forces_hist))) + + @property + def natoms(self): + return self.forces.shape[0] + + @property + def nisteps(self): + return self.energy_ionic_hist.shape[0] + + @property + def forces(self): + return self.forces_hist[-1] + + @property + def energy(self): + return self.energy_ionic_hist[-1] + + @staticmethod + def from_file(filepath: str | Path): + if isinstance(filepath, str): + filepath = Path(filepath) + + file = open(filepath, 'r') + data = file.readlines() + file.close() + + patterns = {'nkpts': r'k-points\s+NKPTS\s+=\s+(\d+)', + 'nbands': r'number of bands\s+NBANDS=\s+(\d+)', + 'natoms': r'NIONS\s+=\s+(\d+)', + 'weights': 'Following reciprocal coordinates:', + 'efermi': r'E-fermi\s:\s+([-.\d]+)', + 'energy': r'free energy\s+TOTEN\s+=\s+(.\d+\.\d+)\s+eV', + 'energy_ionic': r'free energy\s+TOTEN\s+=\s+(.\d+\.\d+)\s+eV', + 'kpoints': r'k-point\s+(\d+)\s:\s+[-.\d]+\s+[-.\d]+\s+[-.\d]+\n', + 'forces': r'\s+POSITION\s+TOTAL-FORCE', + 'spin': r'spin component \d+\n'} + matches = regrep(str(filepath), patterns) + + nbands = int(matches['nbands'][0][0][0]) + nkpts = int(matches['nkpts'][0][0][0]) + natoms = int(matches['natoms'][0][0][0]) + energy_hist = np.array([float(i[0][0]) for i in matches['energy']]) + energy_ionic_hist = np.array([float(i[0][0]) for i in matches['energy_ionic']]) + + if matches['spin']: + nspin = 2 + else: + nspin = 1 + + if nkpts == 1: + weights = np.array([float(data[matches['weights'][0][1] + 2].split()[3])]) + else: + weights = np.zeros(nkpts) + for i in range(nkpts): + weights[i] = float(data[matches['weights'][0][1] + 2 + i].split()[3]) + weights /= np.sum(weights) + + arr = matches['efermi'] + efermi_hist = np.zeros(len(arr)) + for i in range(len(arr)): + efermi_hist[i] = float(arr[i][0][0]) + + nisteps = len(energy_ionic_hist) + eigenvalues_hist = np.zeros((nisteps, nspin, nkpts, nbands)) + occupations_hist = np.zeros((nisteps, nspin, nkpts, nbands)) + + each_kpoint_list = np.array([[int(j[0][0]), int(j[1])] for j in matches['kpoints']]) + for step in range(nisteps): + for spin in range(nspin): + for kpoint in range(nkpts): + arr = data[each_kpoint_list[nkpts * nspin * step + nkpts * spin + kpoint, 1] + 2: + each_kpoint_list[nkpts * nspin * step + nkpts * spin + kpoint, 1] + 2 + nbands] + eigenvalues_hist[step, spin, kpoint] = [float(i.split()[1]) for i in arr] + occupations_hist[step, spin, kpoint] = [float(i.split()[2]) for i in arr] + + arr = matches['forces'] + forces_hist = np.zeros((nisteps, natoms, 3)) + for step in range(nisteps): + for atom in range(natoms): + line = data[arr[step][1] + atom + 2:arr[step][1] + atom + 3] + line = line[0].split() + forces_hist[step, atom] = [float(line[3]), float(line[4]), float(line[5])] + + return Outcar(weights, efermi_hist, eigenvalues_hist, occupations_hist, + energy_hist, energy_ionic_hist, forces_hist) + + +class Wavecar: + """Class that reads VASP WAVECAR files""" + # TODO: add useful functions for Wavecar class: plot charge density, plot real and imag parts etc. + + def __init__(self, kb_array, wavefunctions, ngrid_factor): + self.kb_array = kb_array + self.wavefunctions = wavefunctions + self.ngrid_factor = ngrid_factor + + @staticmethod + def from_file(filepath, kb_array, ngrid_factor=1.5): + from echem.core.vaspwfc_p3 import vaspwfc + wfc = vaspwfc(filepath) + wavefunctions = [] + for kb in kb_array: + kpoint = kb[0] + band = kb[1] + wf = wfc.wfc_r(ikpt=kpoint, iband=band, ngrid=wfc._ngrid * ngrid_factor) + wavefunctions.append(wf) + return Wavecar(kb_array, wavefunctions, ngrid_factor) + + +class Procar: + def __init__(self, proj_koeffs, orbital_names): + self.proj_koeffs = proj_koeffs + self.eigenvalues = None + self.weights = None + self.nspin = None + self.nkpts = None + self.nbands = None + self.efermi = None + self.natoms = None + self.norbs = proj_koeffs.shape[4] + self.orbital_names = orbital_names + + @staticmethod + def from_file(filepath): + procar = Procar_pmg(filepath) + spin_keys = list(procar.data.keys()) + proj_koeffs = np.zeros((len(spin_keys),) + procar.data[spin_keys[0]].shape) + + for i, spin_key in enumerate(spin_keys): + proj_koeffs[i] = procar.data[spin_key] + + return Procar(proj_koeffs, procar.orbitals) + + def get_PDOS(self, outcar: Outcar, atom_numbers, **kwargs): + self.eigenvalues = outcar.eigenvalues + self.weights = outcar.weights + self.nspin = outcar.nspin + self.nkpts = outcar.nkpts + self.nbands = outcar.nbands + self.efermi = outcar.efermi + self.natoms = outcar.natoms + + if 'zero_at_fermi' in kwargs: + zero_at_fermi = kwargs['zero_at_fermi'] + else: + zero_at_fermi = False + + if 'dE' in kwargs: + dE = kwargs['dE'] + else: + dE = 0.01 + + if 'smearing' in kwargs: + smearing = kwargs['smearing'] + else: + smearing = 'Gaussian' + + if smearing == 'Gaussian': + if 'sigma' in kwargs: + sigma = kwargs['sigma'] + else: + sigma = 0.02 + if 'emin' in kwargs: + E_min = kwargs['emin'] + else: + E_min = np.min(self.eigenvalues) + if 'emax' in kwargs: + E_max = kwargs['emax'] + else: + E_max = np.max(self.eigenvalues) + else: + raise ValueError(f'Only Gaussian smearing is supported but you used {smearing} instead') + + E_arr = np.arange(E_min, E_max, dE) + ngrid = E_arr.shape[0] + + proj_coeffs_weighted = self.proj_koeffs[:, :, :, atom_numbers, :] + + for spin in range(self.nspin): + for i, weight_kpt in enumerate(self.weights): + proj_coeffs_weighted[spin, i] *= weight_kpt + + W_arr = np.moveaxis(proj_coeffs_weighted, [2, 3, 4], [4, 2, 3]) + G_arr = EBS.gaussian_smearing(E_arr, self.eigenvalues, sigma) + + PDOS_arr = np.zeros((self.nspin, len(atom_numbers), self.norbs, ngrid)) + for spin in range(self.nspin): + for atom in range(len(atom_numbers)): + PDOS_arr[spin, atom] = np.sum(G_arr[spin, :, None, :, :] * W_arr[spin, :, atom, :, :, None], + axis=(0, 2)) + + if self.nspin == 1: + PDOS_arr *= 2 + + if zero_at_fermi: + return E_arr - self.efermi, PDOS_arr + else: + return E_arr, PDOS_arr + + +class Chgcar: + """ + Class for reading CHG and CHGCAR files from vasp + For now, we ignore augmentation occupancies data + """ + def __init__(self, structure, charge_density, spin_density=None): + self.structure = structure + self.charge_density = charge_density + self.spin_density = spin_density + + @staticmethod + def from_file(filepath): + poscar = Poscar.from_file(filepath) + structure = poscar.structure + + volumetric_data = [] + read_data = False + + with open(filepath, 'r') as file: + for i in range(8 + structure.natoms): + file.readline() + + for line in file: + line_data = line.strip().split() + if read_data: + for value in line_data: + if i < length - 1: + data[indexes_1[i], indexes_2[i], indexes_3[i]] = float(value) + i += 1 + else: + data[indexes_1[i], indexes_2[i], indexes_3[i]] = float(value) + read_data = False + volumetric_data.append(data) + else: + if len(line_data) == 3: + try: + shape = np.array(list(map(int, line_data))) + except: + pass + else: + read_data = True + nx, ny, nz = shape + data = np.zeros(shape) + length = np.prod(shape) + i = 0 + indexes = np.arange(0, length) + indexes_1 = indexes % nx + indexes_2 = (indexes // nx) % ny + indexes_3 = indexes // (nx * ny) + + if len(volumetric_data) == 1: + return Chgcar(structure, volumetric_data[0]) + elif len(volumetric_data) == 2: + return Chgcar(structure, volumetric_data[0], volumetric_data[1]) + else: + raise ValueError(f'The file contains more than 2 volumetric data, len = {len(volumetric_data)}') + + def convert_to_cube(self, volumetric_data='charge_density'): + comment = ' Cube file was created using Electrochemistry package\n' + if volumetric_data == 'charge_density': + return Cube(data=self.charge_density, + structure=self.structure, + comment=comment+' Charge Density\n', + origin=np.zeros(3)) + elif volumetric_data == 'spin_density': + return Cube(data=self.spin_density, + structure=self.structure, + comment=comment + ' Spin Density\n', + origin=np.zeros(3)) + elif volumetric_data == 'spin_major': + return Cube(data=(self.charge_density + self.spin_density)/2, + structure=self.structure, + comment=comment+' Major Spin\n', + origin=np.zeros(3)) + elif volumetric_data == 'spin_minor': + return Cube(data=(self.charge_density - self.spin_density)/2, + structure=self.structure, + comment=comment+' Minor Spin\n', + origin=np.zeros(3)) + + def to_file(self, filepath): + #TODO write to_file func + pass + + +class Xdatcar: + """Class that reads VASP XDATCAR files""" + + def __init__(self, + structure, + comment: str = None, + trajectory=None): + """ + Create an Xdatcar instance + Args: + structure (Structure class): a base class that contains lattice, coords and species information + comment (str): a VASP comment + trajectory (3D np.array): contains coordinates of all atoms along with trajectory. It has the shape + n_steps x n_atoms x 3 + """ + self.structure = structure + self.comment = comment + self.trajectory = trajectory + + def __add__(self, other): + """ + Concatenates Xdatcar files (theirs trajectory) + Args: + other (Xdatcar class): Xdatcar that should be added to the current Xdatcar + + Returns (Xdatcar class): + New Xdatcar with concatenated trajectory + """ + assert isinstance(other, Xdatcar), 'Other object must belong to Xdatcar class' + assert np.array_equal(self.structure.lattice, other.structure.lattice), 'Lattices of two files must be equal' + assert self.structure.species == other.structure.species, 'Species in two files must be identical' + assert self.structure.coords_are_cartesian == other.structure.coords_are_cartesian, \ + 'Coords must be in the same coordinate system' + trajectory = np.vstack((self.trajectory, other.trajectory)) + + return Xdatcar(self.structure, self.comment + ' + ' + other.comment, trajectory) + + def add(self, other): + """ + Concatenates Xdatcar files (theirs trajectory) + Args: + other (Xdatcar class): Xdatcar that should be added to the current Xdatcar + + Returns (Xdatcar class): + New Xdatcar with concatenated trajectory + """ + return self.__add__(other) + + def add_(self, other): + """ + Concatenates Xdatcar files (theirs trajectory). It's inplace operation, current Xdatcar will be modified + Args: + other (Xdatcar class): Xdatcar that should be added to the current Xdatcar + """ + assert isinstance(other, Xdatcar), 'Other object must belong to Xdatcar class' + assert np.array_equal(self.structure.lattice, other.structure.lattice), 'Lattices of two files mist be equal' + assert self.structure.species == other.structure.species, 'Species in two files must be identical' + assert self.structure.coords_are_cartesian == other.structure.coords_are_cartesian, \ + 'Coords must be in the same coordinate system' + self.trajectory = np.vstack((self.trajectory, other.trajectory)) + + @property + def nsteps(self): + return len(self.trajectory) + + @staticmethod + def from_file(filepath): + """ + Static method to read a XDATCAR file + Args: + filepath: path to the XDATCAR file + + Returns: + Xdatcar class object + """ + file = open(filepath, 'r') + data = file.readlines() + file.close() + + comment = data[0].strip() + scale = float(data[1]) + lattice = np.array([[float(i) for i in line.split()] for line in data[2:5]]) + if scale < 0: + # In VASP, a negative scale factor is treated as a volume. + # We need to translate this to a proper lattice vector scaling. + vol = abs(np.linalg.det(lattice)) + lattice *= (-scale / vol) ** (1 / 3) + else: + lattice *= scale + + name_species = data[5].split() + num_species = [int(i) for i in data[6].split()] + species = [] + for name, num in zip(name_species, num_species): + species += [name] * num + + n_atoms = np.sum(num_species) + n_steps = int((len(data) - 7) / (n_atoms + 1)) + trajectory = np.zeros((n_steps, n_atoms, 3)) + + for i in range(n_steps): + atom_start = 8 + i * (n_atoms + 1) + atom_stop = 7 + (i + 1) * (n_atoms + 1) + data_step = [line.split() for line in data[atom_start:atom_stop]] + for j in range(n_atoms): + trajectory[i, j] = [float(k) for k in data_step[j]] + + struct = Structure(lattice, species, trajectory[0], coords_are_cartesian=False) + + return Xdatcar(struct, comment, trajectory) + + def to_file(self, filepath): + file = open(filepath, 'w') + file.write(f'{self.comment}\n') + file.write('1\n') + for vector in self.structure.lattice: + file.write(f' {vector[0]} {vector[1]} {vector[2]}\n') + + species = np.array(self.structure.species) + sorted_order = np.argsort(species, kind='stable') + sorted_trajectory = self.trajectory[:, sorted_order, :] + unique, counts = np.unique(species, return_counts=True) + line = ' ' + for u in unique: + line += u + ' ' + file.write(line + '\n') + line = ' ' + for c in counts: + line += str(c) + ' ' + file.write(line + '\n') + + for i in range(self.nsteps): + file.write(f'Direct configuration= {i + 1}\n') + for j in range(self.structure.natoms): + file.write(f' {sorted_trajectory[i, j, 0]} ' + f'{sorted_trajectory[i, j, 1]} ' + f'{sorted_trajectory[i, j, 2]}\n') + + file.close() + + def mod_coords_to_cartesian(self): + if self.structure.coords_are_cartesian is True: + return 'Coords are already 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b/electrochemistry/echem/neb/autoneb.py @@ -0,0 +1,651 @@ +""" +AutoNEB realization from ASE package +E. L. Kolsbjerg, M. N. Groves, and B. Hammer, J. Chem. Phys, 145, 094107, 2016. (doi: 10.1063/1.4961868) +modified by: Sergey Pavlov +""" + +import numpy as np +import shutil +import os +import types +from math import log +from math import exp +from contextlib import ExitStack +from pathlib import Path +from warnings import warn + +from ase.io import Trajectory +from ase.io import read +from ase.mep.neb import NEB +from ase.optimize import BFGS +from ase.optimize import FIRE +from ase.mep.neb import NEBOptimizer +from ase.calculators.singlepoint import SinglePointCalculator +import ase.parallel as mpi + +import functools +print = functools.partial(print, flush=True) + +class AutoNEB: + """AutoNEB object. + + The AutoNEB algorithm streamlines the execution of NEB and CI-NEB + calculations following the algorithm described in: + + E. L. Kolsbjerg, M. N. Groves, and B. Hammer, J. Chem. Phys, + 145, 094107, 2016. (doi: 10.1063/1.4961868) + + The user supplies at minimum the two end-points and possibly also some + intermediate images. + + The stages are: + 1) Define a set of images and name them sequentially. + Must at least have a relaxed starting and ending image + User can supply intermediate guesses which do not need to + have previously determined energies (probably from another + NEB calculation with a lower level of theory) + 2) AutoNEB will first evaluate the user provided intermediate images + 3) AutoNEB will then add additional images dynamically until n_max + is reached + 4) A climbing image will attempt to locate the saddle point + 5) All the images between the highest point and the starting point + are further relaxed to smooth the path + 6) All the images between the highest point and the ending point are + further relaxed to smooth the path + + Step 4 and 5-6 are optional steps! + + Parameters: + + attach_calculators: + Function which adds valid calculators to the list of images supplied. + prefix: string or path + All files that the AutoNEB method reads and writes are prefixed with + prefix + n_simul: int + The number of relaxations run in parallel. + n_max: int + The number of images along the NEB path when done. + This number includes the two end-points. + Important: due to the dynamic adding of images around the peak n_max + must be updated if the NEB is restarted. + climb: boolean + Should a CI-NEB calculation be done at the top-point + fmax: float or list of floats + The maximum force along the NEB path + maxsteps: int + The maximum number of steps in each NEB relaxation. + If a list is given the first number of steps is used in the build-up + and final scan phase; + the second number of steps is used in the CI step after all images + have been inserted. + k: float + The spring constant along the NEB path + method: str (see neb.py) + Choice betweeen three method: + 'aseneb', standard ase NEB implementation + 'improvedtangent', published NEB implementation + 'eb', full spring force implementation (default) + optimizer: object + Optimizer object, defaults to FIRE + Use of the valid strings 'BFGS' and 'FIRE' is deprecated. + space_energy_ratio: float + The preference for new images to be added in a big energy gab + with a preference around the peak or in the biggest geometric gab. + A space_energy_ratio set to 1 will only considder geometric gabs + while one set to 0 will result in only images for energy + resolution. + + The AutoNEB method uses a fixed file-naming convention. + The initial images should have the naming prefix000.traj, prefix001.traj, + ... up until the final image in prefix00N.traj + Images are dynamically added in between the first and last image until + n_max images have been reached. + """ + + def __init__(self, attach_calculators, prefix, n_simul, n_max, + iter_folder='iterations', + fmax=0.025, maxsteps=10000, k=0.1, climb=True, method='eb', + optimizer='FIRE', + remove_rotation_and_translation=False, space_energy_ratio=0.5, + world=None, + parallel=True, smooth_curve=False, interpolate_method='idpp'): + self.attach_calculators = attach_calculators + self.prefix = Path(prefix) + self.n_simul = n_simul + self.n_max = n_max + self.climb = climb + self.all_images = [] + + self.parallel = parallel + self.maxsteps = maxsteps + self.fmax = fmax + self.k = k + self.method = method + self.remove_rotation_and_translation = remove_rotation_and_translation + self.space_energy_ratio = space_energy_ratio + if interpolate_method not in ['idpp', 'linear']: + self.interpolate_method = 'idpp' + print('Interpolation method not implementet.', + 'Using the IDPP method.') + else: + self.interpolate_method = interpolate_method + if world is None: + world = mpi.world + self.world = world + self.smooth_curve = smooth_curve + + if isinstance(optimizer, str): + try: + self.optimizer = { + 'BFGS': BFGS, 'FIRE': FIRE, 'NEB': NEBOptimizer}[optimizer] + except KeyError: + raise Exception('Optimizer needs to be BFGS, FIRE or NEB') + else: + self.optimizer = optimizer + + self.iter_folder = Path(self.prefix) / iter_folder + self.iter_folder.mkdir(exist_ok=True) + + def execute_one_neb(self, n_cur, to_run, climb=False, many_steps=False): + with ExitStack() as exitstack: + self._execute_one_neb(exitstack, n_cur, to_run, + climb=climb, many_steps=many_steps) + + def iter_trajpath(self, i, iiter): + """When doing the i'th NEB optimization a set of files + prefixXXXiter00i.traj exists with XXX ranging from 000 to the N images + currently in the NEB.""" + (self.iter_folder / f'iter_{iiter}').mkdir(exist_ok=True) + return self.iter_folder / f'iter_{iiter}' / f'i{i:03d}iter{iiter:03d}.traj' + + def _execute_one_neb(self, exitstack, n_cur, to_run, + climb=False, many_steps=False): + '''Internal method which executes one NEB optimization.''' + + closelater = exitstack.enter_context + + self.iteration += 1 + # First we copy around all the images we are not using in this + # neb (for reproducability purposes) + if self.world.rank == 0: + for i in range(n_cur): + if i not in to_run[1: -1]: + filename = self.prefix / f'{i:03d}.traj' + with Trajectory(filename, mode='w', + atoms=self.all_images[i]) as traj: + traj.write() + filename_ref = self.iter_trajpath(i, self.iteration) + if os.path.isfile(filename): + shutil.copy2(filename, filename_ref) + if self.world.rank == 0: + print('Now starting iteration %d on ' % self.iteration, to_run) + + # Attach calculators to all the images we will include in the NEB + self.attach_calculators([self.all_images[i] for i in to_run], to_run, self.iteration) + neb = NEB([self.all_images[i] for i in to_run], + k=[self.k[i] for i in to_run[0:-1]], + method=self.method, + parallel=self.parallel, + remove_rotation_and_translation=self + .remove_rotation_and_translation, + climb=climb) + + # Do the actual NEB calculation + logpath = (self.iter_folder / f'iter_{self.iteration}' + / f'log_iter{self.iteration:03d}.log') + qn = closelater(self.optimizer(neb, logfile=logpath)) + + # Find the ranks which are masters for each their calculation + if self.parallel: + nneb = to_run[0] + nim = len(to_run) - 2 + n = self.world.size // nim # number of cpu's per image + j = 1 + self.world.rank // n # my image number + assert nim * n == self.world.size + traj = closelater(Trajectory( + self.prefix / f'{j + nneb:03d}.traj', 'w', + self.all_images[j + nneb], + master=(self.world.rank % n == 0) + )) + filename_ref = self.iter_trajpath(j + nneb, self.iteration) + trajhist = closelater(Trajectory( + filename_ref, 'w', + self.all_images[j + nneb], + master=(self.world.rank % n == 0) + )) + qn.attach(traj) + qn.attach(trajhist) + else: + num = 1 + for i, j in enumerate(to_run[1: -1]): + filename_ref = self.iter_trajpath(j, self.iteration) + trajhist = closelater(Trajectory( + filename_ref, 'w', self.all_images[j] + )) + qn.attach(seriel_writer(trajhist, i, num).write) + + traj = closelater(Trajectory( + self.prefix / f'{j:03d}.traj', 'w', + self.all_images[j] + )) + qn.attach(seriel_writer(traj, i, num).write) + num += 1 + + if isinstance(self.maxsteps, (list, tuple)) and many_steps: + steps = self.maxsteps[1] + elif isinstance(self.maxsteps, (list, tuple)) and not many_steps: + steps = self.maxsteps[0] + else: + steps = self.maxsteps + + if isinstance(self.fmax, (list, tuple)) and many_steps: + fmax = self.fmax[1] + elif isinstance(self.fmax, (list, tuple)) and not many_steps: + fmax = self.fmax[0] + else: + fmax = self.fmax + qn.run(fmax=fmax, steps=steps) + + # Remove the calculators and replace them with single + # point calculators and update all the nodes for + # preperration for next iteration + neb.distribute = types.MethodType(store_E_and_F_in_spc, neb) + neb.distribute() + energies = self.get_energies() + print(f'Energies after iteration {self.iteration}: {energies}') + + def run(self): + '''Run the AutoNEB optimization algorithm.''' + n_cur = self.__initialize__() + while len(self.all_images) < self.n_simul + 2: + if isinstance(self.k, (float, int)): + self.k = [self.k] * (len(self.all_images) - 1) + if self.world.rank == 0: + print('Now adding images for initial run') + # Insert a new image where the distance between two images is + # the largest + spring_lengths = [] + for j in range(n_cur - 1): + spring_vec = self.all_images[j + 1].get_positions() - \ + self.all_images[j].get_positions() + spring_lengths.append(np.linalg.norm(spring_vec)) + jmax = np.argmax(spring_lengths) + + if self.world.rank == 0: + print('Max length between images is at ', jmax) + + # The interpolation used to make initial guesses + # If only start and end images supplied make all img at ones + if len(self.all_images) == 2: + n_between = self.n_simul + else: + n_between = 1 + + toInterpolate = [self.all_images[jmax]] + for i in range(n_between): + toInterpolate += [toInterpolate[0].copy()] + toInterpolate += [self.all_images[jmax + 1]] + + neb = NEB(toInterpolate) + neb.interpolate(method=self.interpolate_method) + + tmp = self.all_images[:jmax + 1] + tmp += toInterpolate[1:-1] + tmp.extend(self.all_images[jmax + 1:]) + + self.all_images = tmp + + # Expect springs to be in equilibrium + k_tmp = self.k[:jmax] + k_tmp += [self.k[jmax] * (n_between + 1)] * (n_between + 1) + k_tmp.extend(self.k[jmax + 1:]) + self.k = k_tmp + + # Run the NEB calculation with the new image included + n_cur += n_between + + # Determine if any images do not have a valid energy yet + energies = self.get_energies() + + n_non_valid_energies = len([e for e in energies if e != e]) + + if self.world.rank == 0: + print('Start of evaluation of the initial images') + + while n_non_valid_energies != 0: + if isinstance(self.k, (float, int)): + self.k = [self.k] * (len(self.all_images) - 1) + + # First do one run since some energies are non-determined + to_run, climb_safe = self.which_images_to_run_on() + self.execute_one_neb(n_cur, to_run, climb=False) + + energies = self.get_energies() + n_non_valid_energies = len([e for e in energies if e != e]) + if self.world.rank == 0: + print('Finished initialisation phase.') + + # Then add one image at a time until we have n_max images + while n_cur < self.n_max: + if isinstance(self.k, (float, int)): + self.k = [self.k] * (len(self.all_images) - 1) + # Insert a new image where the distance between two images + # is the largest OR where a higher energy reselution is needed + if self.world.rank == 0: + print('****Now adding another image until n_max is reached', + '({0}/{1})****'.format(n_cur, self.n_max)) + spring_lengths = [] + for j in range(n_cur - 1): + spring_vec = self.all_images[j + 1].get_positions() - \ + self.all_images[j].get_positions() + spring_lengths.append(np.linalg.norm(spring_vec)) + + total_vec = self.all_images[0].get_positions() - \ + self.all_images[-1].get_positions() + tl = np.linalg.norm(total_vec) + + fR = max(spring_lengths) / tl + + e = self.get_energies() + ed = [] + emin = min(e) + enorm = max(e) - emin + for j in range(n_cur - 1): + delta_E = (e[j + 1] - e[j]) * (e[j + 1] + e[j] - 2 * + emin) / 2 / enorm + ed.append(abs(delta_E)) + + gR = max(ed) / enorm + + if fR / gR > self.space_energy_ratio: + jmax = np.argmax(spring_lengths) + t = 'spring length!' + else: + jmax = np.argmax(ed) + t = 'energy difference between neighbours!' + + if self.world.rank == 0: + print('Adding image between {0} and'.format(jmax), + '{0}. New image point is selected'.format(jmax + 1), + 'on the basis of the biggest ' + t) + for i in range(n_cur): + if i <= jmax: + folder_from = self.iter_folder / f'iter_{self.iteration}' / f'{i}' + folder_to = self.iter_folder / f'iter_{self.iteration + 1}' / f'{i}' + else: + folder_from = self.iter_folder / f'iter_{self.iteration}' / f'{i}' + folder_to = self.iter_folder / f'iter_{self.iteration + 1}' / f'{i + 1}' + (self.iter_folder / f'iter_{self.iteration + 1}').mkdir(exist_ok=True) + shutil.copytree(folder_from, folder_to, dirs_exist_ok=True) + + toInterpolate = [self.all_images[jmax]] + toInterpolate += [toInterpolate[0].copy()] + toInterpolate += [self.all_images[jmax + 1]] + + neb = NEB(toInterpolate) + neb.interpolate(method=self.interpolate_method) + + tmp = self.all_images[:jmax + 1] + tmp += toInterpolate[1:-1] + tmp.extend(self.all_images[jmax + 1:]) + + self.all_images = tmp + + # Expect springs to be in equilibrium + k_tmp = self.k[:jmax] + k_tmp += [self.k[jmax] * 2] * 2 + k_tmp.extend(self.k[jmax + 1:]) + self.k = k_tmp + + # Run the NEB calculation with the new image included + n_cur += 1 + to_run, climb_safe = self.which_images_to_run_on() + + self.execute_one_neb(n_cur, to_run, climb=False) + + if self.world.rank == 0: + print('n_max images has been reached') + + # Do a single climb around the top-point if requested + if self.climb: + if isinstance(self.k, (float, int)): + self.k = [self.k] * (len(self.all_images) - 1) + if self.world.rank == 0: + print('****Now doing the CI-NEB calculation****') + + for i in range(n_cur): + folder_from = self.iter_folder / f'iter_{self.iteration}' / f'{i}' + folder_to = self.iter_folder / f'iter_{self.iteration + 1}' / f'{i}' + (self.iter_folder / f'iter_{self.iteration + 1}').mkdir(exist_ok=True) + shutil.copytree(folder_from, folder_to, dirs_exist_ok=True) + + highest_energy_index = self.get_highest_energy_index() + nneb = highest_energy_index - 1 - self.n_simul // 2 + nneb = max(nneb, 0) + nneb = min(nneb, n_cur - self.n_simul - 2) + to_run = list(range(nneb, nneb + self.n_simul + 2)) + + self.execute_one_neb(n_cur, to_run, climb=True, many_steps=True) + + if not self.smooth_curve: + return self.all_images + + # If a smooth_curve is requsted ajust the springs to follow two + # gaussian distributions + e = self.get_energies() + peak = self.get_highest_energy_index() + k_max = 10 + + d1 = np.linalg.norm(self.all_images[peak].get_positions() - + self.all_images[0].get_positions()) + d2 = np.linalg.norm(self.all_images[peak].get_positions() - + self.all_images[-1].get_positions()) + l1 = -d1 ** 2 / log(0.2) + l2 = -d2 ** 2 / log(0.2) + + x1 = [] + x2 = [] + for i in range(peak): + v = (self.all_images[i].get_positions() + + self.all_images[i + 1].get_positions()) / 2 - \ + self.all_images[0].get_positions() + x1.append(np.linalg.norm(v)) + + for i in range(peak, len(self.all_images) - 1): + v = (self.all_images[i].get_positions() + + self.all_images[i + 1].get_positions()) / 2 - \ + self.all_images[0].get_positions() + x2.append(np.linalg.norm(v)) + k_tmp = [] + for x in x1: + k_tmp.append(k_max * exp(-((x - d1) ** 2) / l1)) + for x in x2: + k_tmp.append(k_max * exp(-((x - d1) ** 2) / l2)) + + self.k = k_tmp + # Roll back to start from the top-point + if self.world.rank == 0: + print('Now moving from top to start') + + for i in range(n_cur): + folder_from = self.iter_folder / f'iter_{self.iteration}' / f'{i}' + folder_to = self.iter_folder / f'iter_{self.iteration + 1}' / f'{i}' + (self.iter_folder / f'iter_{self.iteration + 1}').mkdir(exist_ok=True) + shutil.copytree(folder_from, folder_to, dirs_exist_ok=True) + + + highest_energy_index = self.get_highest_energy_index() + nneb = highest_energy_index - self.n_simul - 1 + while nneb >= 0: + self.execute_one_neb(n_cur, range(nneb, nneb + self.n_simul + 2), + climb=False) + nneb -= 1 + + # Roll forward from the top-point until the end + nneb = self.get_highest_energy_index() + + if self.world.rank == 0: + print('Now moving from top to end') + while nneb <= self.n_max - self.n_simul - 2: + self.execute_one_neb(n_cur, range(nneb, nneb + self.n_simul + 2), + climb=False) + nneb += 1 + energies = self.get_energies() + print(f'Energies after iteration {self.iteration}: {energies}') + return self.all_images + + + + def __initialize__(self): + '''Load files from the filesystem.''' + if not os.path.isfile(self.prefix / '000.traj'): + raise IOError('No file with name %s000.traj' % self.prefix, + 'was found. Should contain initial image') + + # Find the images that exist + index_exists = [i for i in range(self.n_max) if + os.path.isfile(self.prefix / f'{i:03d}.traj')] + print(f'Traj files with the following indexes were initially found: {index_exists}') + n_cur = index_exists[-1] + 1 + + if self.world.rank == 0: + print('The NEB initially has %d images ' % len(index_exists), + '(including the end-points)') + if len(index_exists) == 1: + raise Exception('Only a start point exists') + + for i in range(len(index_exists)): + if i != index_exists[i]: + raise Exception('Files must be ordered sequentially', + 'without gaps.') + if self.world.rank == 0: + for i in index_exists: + filename_ref = self.iter_trajpath(i, 0) + if os.path.isfile(filename_ref): + try: + os.rename(filename_ref, str(filename_ref) + '.bak') + except IOError: + pass + filename = self.prefix / f'{i:03d}.traj' + try: + shutil.copy2(filename, filename_ref) + except IOError: + pass + # Wait for file system on all nodes is syncronized + self.world.barrier() + # And now lets read in the configurations + for i in range(n_cur): + if i in index_exists: + filename = self.prefix / f'{i:03d}.traj' + newim = read(filename) + self.all_images.append(newim) + else: + self.all_images.append(self.all_images[0].copy()) + + self.iteration = 0 + return n_cur + + def get_energies(self): + """Utility method to extract all energies and insert np.NaN at + invalid images.""" + energies = [] + for a in self.all_images: + try: + energies.append(a.get_potential_energy()) + except RuntimeError: + energies.append(np.NaN) + return energies + + def get_energies_one_image(self, image): + """Utility method to extract energy of an image and return np.NaN + if invalid.""" + try: + energy = image.get_potential_energy() + except RuntimeError: + energy = np.NaN + return energy + + def get_highest_energy_index(self): + """Find the index of the image with the highest energy.""" + energies = self.get_energies() + valid_entries = [(i, e) for i, e in enumerate(energies) if e == e] + highest_energy_index = max(valid_entries, key=lambda x: x[1])[0] + return highest_energy_index + + def which_images_to_run_on(self): + """Determine which set of images to do a NEB at. + The priority is to first include all images without valid energies, + secondly include the highest energy image.""" + n_cur = len(self.all_images) + energies = self.get_energies() + # Find out which image is the first one missing the energy and + # which is the last one missing the energy + first_missing = n_cur + last_missing = 0 + n_missing = 0 + for i in range(1, n_cur - 1): + if energies[i] != energies[i]: + n_missing += 1 + first_missing = min(first_missing, i) + last_missing = max(last_missing, i) + + # If all images missing the energy + if last_missing - first_missing + 1 == n_cur - 2: + return list(range(0, n_cur)), False + + # Other options + else: + highest_energy_index = self.get_highest_energy_index() + nneb = highest_energy_index - 1 - self.n_simul // 2 + nneb = max(nneb, 0) + nneb = min(nneb, n_cur - self.n_simul - 2) + nneb = min(nneb, first_missing - 1) + nneb = max(nneb + self.n_simul, last_missing) - self.n_simul + to_use = list(range(nneb, nneb + self.n_simul + 2)) + while self.get_energies_one_image(self.all_images[to_use[0]]) != \ + self.get_energies_one_image(self.all_images[to_use[0]]): + to_use[0] -= 1 + while self.get_energies_one_image(self.all_images[to_use[-1]]) != \ + self.get_energies_one_image(self.all_images[to_use[-1]]): + to_use[-1] += 1 + return to_use, (highest_energy_index in to_use[1: -1]) + + +class seriel_writer: + def __init__(self, traj, i, num): + self.traj = traj + self.i = i + self.num = num + + def write(self): + if self.num % (self.i + 1) == 0: + self.traj.write() + + +def store_E_and_F_in_spc(self): + """Collect the energies and forces on all nodes and store as + single point calculators""" + # Make sure energies and forces are known on all nodes + self.get_forces() + images = self.images + if self.parallel: + energy = np.empty(1) + forces = np.empty((self.natoms, 3)) + + for i in range(1, self.nimages - 1): + # Determine which node is the leading for image i + root = (i - 1) * self.world.size // (self.nimages - 2) + # If on this node, extract the calculated numbers + if self.world.rank == root: + forces = images[i].get_forces() + energy[0] = images[i].get_potential_energy() + # Distribute these numbers to other nodes + self.world.broadcast(energy, root) + self.world.broadcast(forces, root) + # On all nodes, remove the calculator, keep only energy + # and force in single point calculator + self.images[i].calc = SinglePointCalculator( + self.images[i], + energy=energy[0], + forces=forces) diff --git a/electrochemistry/echem/neb/calculators.py b/electrochemistry/echem/neb/calculators.py new file mode 100644 index 0000000..0f8e746 --- /dev/null +++ b/electrochemistry/echem/neb/calculators.py @@ -0,0 +1,219 @@ +from __future__ import annotations +import tempfile +import numpy as np +from ase.calculators.calculator import Calculator +from echem.core.constants import Hartree2eV, Angstrom2Bohr, Bohr2Angstrom +from echem.core.useful_funcs import shell +from pathlib import Path +import logging + + +# Atomistic Simulation Environment (ASE) calculator interface for JDFTx +# See http://jdftx.org for JDFTx and https://wiki.fysik.dtu.dk/ase/ for ASE +# Authors: Deniz Gunceler, Ravishankar Sundararaman +# Modified: Vitaliy Kislenko +class JDFTx(Calculator): + def __init__(self, + path_jdftx_executable: str | Path, + path_rundir: str | Path | None = None, + commands: list[tuple[str, str]] = None, + jdftx_prefix: str = 'jdft', + output_name: str = 'output.out'): + + self.logger = logging.getLogger(self.__class__.__name__ + ':') + + if isinstance(path_jdftx_executable, str): + self.path_jdftx_executable = Path(path_jdftx_executable) + else: + self.path_jdftx_executable = path_jdftx_executable + + if isinstance(path_rundir, str): + self.path_rundir = Path(path_rundir) + elif isinstance(path_rundir, Path): + self.path_rundir = path_rundir + elif path_rundir is None: + self.path_rundir = Path(tempfile.mkdtemp()) + else: + raise ValueError(f'path_rundir should be str or Path or None, however you set {path_rundir=}' + f' with type {type(path_rundir)}') + + self.jdftx_prefix = jdftx_prefix + self.output_name = output_name + + self.dumps = [] + self.input = [('dump-name', f'{self.jdftx_prefix}.$VAR'), + ('initial-state', f'{self.jdftx_prefix}.$VAR')] + + if commands is not None: + for com, val in commands: + if com == 'dump-name': + self.logger.debug(f'{self.path_rundir} You set \'dump-name\' command in commands = \'{val}\', ' + f'however it will be replaced with \'{self.jdftx_prefix}.$VAR\'') + elif com == 'initial-state': + self.logger.debug(f'{self.path_rundir} You set \'initial-state\' command in commands = \'{val}\', ' + f'however it will be replaced with \'{self.jdftx_prefix}.$VAR\'') + elif com == 'coords-type': + self.logger.debug(f'{self.path_rundir} You set \'coords-type\' command in commands = \'{val}\', ' + f'however it will be replaced with \'cartesian\'') + elif com == 'include': + self.logger.debug(f'{self.path_rundir} \'include\' command is not supported, ignore it') + elif com == 'coulomb-interaction': + self.logger.debug(f'{self.path_rundir} \'coulomb-interaction\' command will be replaced in accordance with ase atoms') + elif com == 'dump': + self.addDump(val.split()[0], val.split()[1]) + else: + self.addCommand(com, val) + + if ('End', 'State') not in self.dumps: + self.addDump("End", "State") + if ('End', 'Forces') not in self.dumps: + self.addDump("End", "Forces") + if ('End', 'Ecomponents') not in self.dumps: + self.addDump("End", "Ecomponents") + + # Current results + self.E = None + self.forces = None + + # History + self.lastAtoms = None + self.lastInput = None + + self.global_step = None + + self.logger.debug(f'Successfully initialized JDFTx calculator in \'{self.path_rundir}\'') + + def validCommand(self, command) -> bool: + """Checks whether the input string is a valid jdftx command by comparing to the input template (jdft -t)""" + if type(command) != str: + raise IOError('Please enter a string as the name of the command!\n') + return True + + def addCommand(self, cmd, v) -> None: + if not self.validCommand(cmd): + raise IOError(f'{cmd} is not a valid JDFTx command!\n' + 'Look at the input file template (jdftx -t) for a list of commands.') + self.input.append((cmd, v)) + + def addDump(self, when, what) -> None: + self.dumps.append((when, what)) + + def __readEnergy(self, + filepath: str | Path) -> float: + Efinal = None + for line in open(filepath): + tokens = line.split() + if len(tokens) == 3: + Efinal = float(tokens[2]) + if Efinal is None: + raise IOError('Error: Energy not found.') + return Efinal * Hartree2eV # Return energy from final line (Etot, F or G) + + def __readForces(self, + filepath: str | Path) -> np.array: + idxMap = {} + symbolList = self.lastAtoms.get_chemical_symbols() + for i, symbol in enumerate(symbolList): + if symbol not in idxMap: + idxMap[symbol] = [] + idxMap[symbol].append(i) + forces = [0] * len(symbolList) + for line in open(filepath): + if line.startswith('force '): + tokens = line.split() + idx = idxMap[tokens[1]].pop(0) # tokens[1] is chemical symbol + forces[idx] = [float(word) for word in tokens[2:5]] # tokens[2:5]: force components + + if len(forces) == 0: + raise IOError('Error: Forces not found.') + return (Hartree2eV / Bohr2Angstrom) * np.array(forces) + + def calculation_required(self, atoms, quantities) -> bool: + if (self.E is None) or (self.forces is None): + return True + if (self.lastAtoms != atoms) or (self.input != self.lastInput): + return True + return False + + def get_forces(self, atoms) -> np.array: + if self.calculation_required(atoms, None): + self.update(atoms) + return self.forces + + def get_potential_energy(self, atoms, force_consistent=False): + if self.calculation_required(atoms, None): + self.update(atoms) + return self.E + + def update(self, atoms): + self.runJDFTx(self.constructInput(atoms)) + + def runJDFTx(self, inputfile): + """ Runs a JDFTx calculation """ + file = open(self.path_rundir / 'input.in', 'w') + file.write(inputfile) + file.close() + + if self.global_step is not None: + self.logger.info(f'Step: {self.global_step:2}. Run in {self.path_rundir}') + else: + self.logger.info(f'Run in {self.path_rundir}') + + shell(f'cd {self.path_rundir} && srun {self.path_jdftx_executable} -i input.in -o {self.output_name}') + + self.E = self.__readEnergy(self.path_rundir / f'{self.jdftx_prefix}.Ecomponents') + + if self.global_step is not None: + self.logger.debug(f'Step: {self.global_step}. E = {self.E:.4f}') + else: + self.logger.debug(f'E = {self.E:.4f}') + + self.forces = self.__readForces(self.path_rundir / f'{self.jdftx_prefix}.force') + + def constructInput(self, atoms) -> str: + """Constructs a JDFTx input string using the input atoms and the input file arguments (kwargs) in self.input""" + inputfile = '' + + lattice = atoms.get_cell() * Angstrom2Bohr + inputfile += 'lattice \\\n' + for i in range(3): + for j in range(3): + inputfile += '%f ' % (lattice[j, i]) + if i != 2: + inputfile += '\\' + inputfile += '\n' + + inputfile += '\n' + + inputfile += "".join(["dump %s %s\n" % (when, what) for when, what in self.dumps]) + + inputfile += '\n' + for cmd, v in self.input: + inputfile += '%s %s\n' % (cmd, str(v)) + + coords = [x * Angstrom2Bohr for x in list(atoms.get_positions())] + species = atoms.get_chemical_symbols() + inputfile += '\ncoords-type cartesian\n' + for i in range(len(coords)): + inputfile += 'ion %s %f %f %f \t 1\n' % (species[i], coords[i][0], coords[i][1], coords[i][2]) + + inputfile += '\ncoulomb-interaction ' + pbc = list(atoms.get_pbc()) + if sum(pbc) == 3: + inputfile += 'periodic\n' + elif sum(pbc) == 0: + inputfile += 'isolated\n' + elif sum(pbc) == 1: + inputfile += 'wire %i%i%i\n' % (pbc[0], pbc[1], pbc[2]) + elif sum(pbc) == 2: + inputfile += 'slab %i%i%i\n' % (not pbc[0], not pbc[1], not pbc[2]) + # --- add truncation center: + if sum(pbc) < 3: + center = np.mean(np.array(coords), axis=0) + inputfile += 'coulomb-truncation-embed %g %g %g\n' % tuple(center.tolist()) + + # Cache this calculation to history + self.lastAtoms = atoms.copy() + self.lastInput = list(self.input) + + return inputfile diff --git a/electrochemistry/echem/neb/neb.py b/electrochemistry/echem/neb/neb.py new file mode 100644 index 0000000..f455004 --- /dev/null +++ b/electrochemistry/echem/neb/neb.py @@ -0,0 +1,587 @@ +from __future__ import annotations +from ase.mep.neb import NEB +from ase.optimize.sciopt import OptimizerConvergenceError +from ase.io.trajectory import Trajectory, TrajectoryWriter +from ase.io import read +from echem.neb.calculators import JDFTx +from echem.neb.autoneb import AutoNEB +from echem.io_data.jdftx import Ionpos, Lattice, Input +from echem.core.useful_funcs import shell +from pathlib import Path +import numpy as np +import logging +import os +from typing import Literal, Callable +logging.basicConfig(filename='logfile_NEB.log', filemode='a', level=logging.INFO, + format="%(asctime)s %(levelname)8s %(name)14s %(message)s", + datefmt='%d/%m/%Y %H:%M:%S') + + +class NEBOptimizer: + def __init__(self, + neb: NEB, + trajectory_filepath: str | Path | None = None, + append_trajectory: bool = True): + + self.neb = neb + self.logger = logging.getLogger(self.__class__.__name__ + ':') + self.E_image_first = None + self.E_image_last = None + + if trajectory_filepath is not None: + if append_trajectory: + self.trj_writer = TrajectoryWriter(trajectory_filepath, mode='a') + else: + self.trj_writer = TrajectoryWriter(trajectory_filepath, mode='w') + else: + self.trj_writer = None + + def converged(self, fmax): + return self.neb.get_residual() <= fmax + + def update_positions(self, X): + positions = X.reshape((self.neb.nimages - 2) * self.neb.natoms, 3) + self.neb.set_positions(positions) + + def get_forces(self): + return self.neb.get_forces().reshape(-1) + + def get_energies(self, first: bool = False, last: bool = False): + if not first and not last: + return [image.calc.E for image in self.neb.images[1:-1]] + elif first and not last: + return [image.calc.E for image in self.neb.images[:-1]] + elif not first and last: + return [image.calc.E for image in self.neb.images[1:]] + elif first and last: + return [image.calc.E for image in self.neb.images] + + def dump_trajectory(self): + if self.trj_writer is not None: + for image in self.neb.images: + self.trj_writer.write(image) + + def dump_positions_vasp(self, prefix='last_img'): + length = len(str(self.neb.nimages + 1)) + for i, image in enumerate(self.neb.images): + image.write(f'{prefix}_{str(i).zfill(length)}.vasp', format='vasp') + + def set_step_in_calculators(self, step, first: bool = False, last: bool = False): + if not first and not last: + for image in self.neb.images[1:-1]: + image.calc.global_step = step + elif first and not last: + for image in self.neb.images[:-1]: + image.calc.global_step = step + elif not first and last: + for image in self.neb.images[1:]: + image.calc.global_step = step + elif first and last: + for image in self.neb.images: + image.calc.global_step = step + + def run_static(self, + fmax: float = 0.1, + max_steps: int = 100, + alpha: float = 0.02, + dE_max: float = None, + construct_calc_fn: Callable = None): + self.logger.info('Static method of optimization was chosen') + max_new_images_at_step = 1 + min_steps_after_insertion = 3 + steps_after_insertion = 0 + + if dE_max is not None: + self.logger.info(f'AutoNEB with max {dE_max} eV difference between images was set') + self.logger.info(f'Initial number of images is {self.neb.nimages}, ' + f'including initial and final images') + + if max_steps < 1: + raise ValueError('max_steps must be greater or equal than one') + + if dE_max is not None: + self.set_step_in_calculators(0, first=True, last=True) + self.E_image_first = self.neb.images[0].get_potential_energy() + self.E_image_last = self.neb.images[-1].get_potential_energy() + + length_step = len(str(max_steps)) + #X = self.neb.get_positions().reshape(-1) + for step in range(max_steps): + self.dump_trajectory() + self.dump_positions_vasp(prefix=f'Step-{step}-1-') + if dE_max is not None: + self.set_step_in_calculators(step, first=True, last=True) + else: + self.set_step_in_calculators(step) + + F = self.get_forces() + self.logger.info(f'Step: {step:{length_step}}. Energies = ' + f'{[np.round(en, 4) for en in self.get_energies()]}') + + R = self.neb.get_residual() + if R <= fmax: + self.logger.info(f'Step: {step:{length_step}}. Optimization terminates successfully. Residual R = {R:.4f}') + return True + else: + self.logger.info(f'Step: {step:{length_step}}. Residual R = {R:.4f}') + + X = self.neb.get_positions().reshape(-1) + X += alpha * F + self.update_positions(X) + self.dump_positions_vasp(prefix=f'Step:-{step}-2-') + + if dE_max is not None: + energies = self.get_energies(first=True, last=True) + self.logger.debug(f'Energies raw: {energies}') + self.logger.info(f'Step: {step:{length_step}}. Energies = ' + f'{[np.round(en, 4) for en in energies]}') + diff = np.abs(np.diff(energies)) + self.logger.debug(f'diff: {diff}') + idxs = np.where(diff > dE_max)[0] + self.logger.debug(f'Idxs where diff > dE_max: {idxs}') + + if len(idxs) > max_new_images_at_step: + idxs = np.flip(np.argsort(diff))[:max_new_images_at_step] + self.logger.debug(f'Images will be added for idxs {idxs} since more than {max_new_images_at_step} ' + f'diffs were large than {dE_max} eV') + + if (len(idxs) > 0) and (steps_after_insertion > min_steps_after_insertion): + steps_after_insertion = -1 + for idx in reversed(idxs): + self.logger.debug(f'Start working with idx: {idx}') + length_prev = len(str(len(self.neb.images) - 1)) + length_new = len(str(len(self.neb.images))) + self.logger.debug(f'{length_prev=} {length_new=}') + tmp_images = [self.neb.images[idx].copy(), + self.neb.images[idx].copy(), + self.neb.images[idx + 1].copy()] + tmp_neb = NEB(tmp_images) + tmp_neb.interpolate() + images_new = self.neb.images.copy() + images_new.insert(idx + 1, tmp_neb.images[1]) + + energies = self.get_energies(first=True, last=True) + energies.insert(idx + 1, None) + self.neb = NEB(images_new, + k=self.neb.k[0], + climb=self.neb.climb) + self.dump_positions_vasp(prefix=f'Step: {step} 3 ') + + zfill_length = len(str(len(self.neb.images))) + for k, image in enumerate(self.neb.images): + self.logger.debug(f'Trying to attach the calc to {k} image ' + f'with the length: {len(str(len(self.neb.images)))}') + image.calc = construct_calc_fn(str(k).zfill(zfill_length)) + image.calc.E = energies[k] + + if length_prev != length_new: + self.logger.debug('Trying to rename due to the change in length') + for i in range(0, self.neb.nimages): + shell(f'mv {str(i).zfill(length_prev)} {str(i).zfill(length_new)}') + self.logger.debug(f'Trying to execute the following command: ' + f'mv {str(i).zfill(length_prev)} {str(i + 1).zfill(length_new)}') + + self.logger.debug('Trying to rename due to the insertion') + for i in range(len(self.neb.images) - 2, idx, -1): + self.logger.debug(f'{i=}') + self.logger.debug(f'Trying to execute the following command: ' + f'mv {str(i).zfill(length_new)} {str(i + 1).zfill(length_new)}') + shell(f'mv {str(i).zfill(length_new)} {str(i + 1).zfill(length_new)}') + + self.logger.debug(f'Trying to create the new folder: {str(idx + 1).zfill(length_new)}') + folder = Path(str(idx + 1).zfill(length_new)) + folder.mkdir() + self.dump_positions_vasp(prefix=f'Step: {step} 4 ') + + steps_after_insertion += 1 + self.logger.debug(f'Step after insertion: {steps_after_insertion}') + + self.logger.warning(f'convergence was not achieved after max iterations = {max_steps}, ' + f'residual R = {R:.4f} > {fmax}') + return False + + def run_ode(self, + fmax: float = 0.1, + max_steps: int = 100, + C1: float = 1e-2, + C2: float = 2.0, + extrapolation_scheme: Literal[1, 2, 3] = 3, + h: float | None = None, + h_min: float = 1e-10, + R_max: float = 1e3, + rtol: float = 0.1): + """ + fmax : float + convergence tolerance for residual force + max_steps : int + maximum number of steps + C1 : float + sufficient contraction parameter + C2 : float + residual growth control (Inf means there is no control) + extrapolation_scheme : int + extrapolation style (3 seems the most robust) + h : float + initial step size, if None an estimate is used based on ODE12 + h_min : float + minimal allowed step size + R_max: float + terminate if residual exceeds this value + rtol : float + relative tolerance + """ + + if max_steps < 2: + raise ValueError('max_steps must be greater or equal than two') + length = len(str(max_steps)) + + self.set_step_in_calculators(0) + + F = self.get_forces() + self.logger.info(f'Step: {0:{length}}. Energies = {[np.round(en, 4) for en in self.get_energies()]}') + + R = self.neb.get_residual() # pick the biggest force + + if R >= R_max: + self.logger.info(f'Step: {0:{length}}. Residual {R:.4f} >= R_max {R_max}') + raise OptimizerConvergenceError(f'Step: 0. Residual {R:.4f} >= R_max {R_max}') + else: + self.logger.info(f'Step: {0:{length}}. Residual R = {R:.4f}') + + if h is None: + h = 0.5 * rtol ** 0.5 / R # Chose a step size based on that force + h = max(h, h_min) # Make sure the step size is not too big + self.logger.info(f'Step: {0:{length}}. Step size h = {h}') + + X = self.neb.get_positions().reshape(-1) + + for step in range(1, max_steps): + X_new = X + h * F # Pick a new position + self.update_positions(X_new) + + self.set_step_in_calculators(step) + F_new = self.get_forces() # Calculate the new forces at this position + self.logger.info(f'Step: {step:{length}}. Energies = {[np.round(en, 4) for en in self.get_energies()]}') + + R_new = self.neb.get_residual() + self.logger.info(f'Step: {step:{length}}. At new coordinates R = {R:.4f} -> R_new = {R_new:.4f}') + + e = 0.5 * h * (F_new - F) # Estimate the area under the forces curve + err = np.linalg.norm(e, np.inf) # Error estimate + + # Accept step if residual decreases sufficiently and/or error acceptable + condition_1 = R_new <= R * (1 - C1 * h) + condition_2 = R_new <= R * C2 + condition_3 = err <= rtol + accept = condition_1 or (condition_2 and condition_3) + self.logger.info(f'Step: {step:{length}}. {"R_new <= R * (1 - C1 * h)":26} \t is {condition_1}') + self.logger.info(f'Step: {step:{length}}. {"R_new <= R * C2":26} is {condition_2}') + self.logger.info(f'Step: {step:{length}}. {"err <= rtol":26} is {condition_3}') + + # Pick an extrapolation scheme for the system & find new increment + y = F - F_new + if extrapolation_scheme == 1: # F(xn + h Fp) + h_ls = h * (F @ y) / (y @ y) + elif extrapolation_scheme == 2: # F(Xn + h Fp) + h_ls = h * (F @ F_new) / (F @ y + 1e-10) + elif extrapolation_scheme == 3: # min | F(Xn + h Fp) | + h_ls = h * (F @ y) / (y @ y + 1e-10) + else: + raise ValueError(f'Invalid extrapolation_scheme: {extrapolation_scheme}. Must be 1, 2 or 3') + + if np.isnan(h_ls) or h_ls < h_min: # Rejects if increment is too small + h_ls = np.inf + + h_err = h * 0.5 * np.sqrt(rtol / err) + + if accept: + self.logger.info(f'Step: {step:{length}}. The displacement is accepted') + + X = X_new + R = R_new + F = F_new + + self.dump_trajectory() + self.dump_positions_vasp() + + # We check the residuals again + if self.converged(fmax): + self.logger.info(f"Step: {step:{length}}. Optimization terminates successfully") + return True + + if R > R_max: + self.logger.info(f"Step: {step:{length}}. Optimization fails, R = {R:.4f} > R_max = {R_max}") + return False + + # Compute a new step size. + # Based on the extrapolation and some other heuristics + h = max(0.25 * h, min(4 * h, h_err, h_ls)) # Log steep-size analytic results + self.logger.info(f'Step: {step:{length}}. New step size h = {h}') + + else: + self.logger.info(f'Step: {step:{length}}. The displacement is rejected') + h = max(0.1 * h, min(0.25 * h, h_err, h_ls)) + self.logger.info(f'Step: {step:{length}}. New step size h = {h}') + + if abs(h) < h_min: # abort if step size is too small + self.logger.info(f'Step: {step:{length}}. Stop optimization since step size h = {h} < h_min = {h_min}') + return True + + self.logger.warning(f'Step: {step:{length}}. Convergence was not achieved after max iterations = {max_steps}') + return True + + +class NEB_JDFTx: + def __init__(self, + path_jdftx_executable: str | Path, + nimages: int = 5, + input_filepath: str | Path = 'input.in', + output_name: str = 'output.out', + input_format: Literal['jdftx', 'vasp'] = 'jdftx', + cNEB: bool = True, + spring_constant: float = 5.0, + interpolation_method: Literal['linear', 'idpp'] = 'idpp', + restart: Literal[False, 'from_traj', 'from_vasp'] = False, + dE_max: float = None): + + if isinstance(path_jdftx_executable, str): + self.path_jdftx_executable = Path(path_jdftx_executable) + else: + self.path_jdftx_executable = path_jdftx_executable + + if isinstance(input_filepath, str): + input_filepath = Path(input_filepath) + self.jdftx_input = Input.from_file(input_filepath) + + self.nimages = nimages + self.path_rundir = Path.cwd() + self.output_name = output_name + self.input_format = input_format.lower() + self.cNEB = cNEB + self.restart = restart + self.spring_constant = spring_constant + self.interpolation_method = interpolation_method.lower() + self.dE_max = dE_max + self.optimizer = None + self.logger = logging.getLogger(self.__class__.__name__ + ':') + + def prepare(self): + length = len(str(self.nimages + 1)) + + if self.restart is False: + if self.input_format == 'jdftx': + init_ionpos = Ionpos.from_file('init.ionpos') + init_lattice = Lattice.from_file('init.lattice') + final_ionpos = Ionpos.from_file('final.ionpos') + final_lattice = Lattice.from_file('final.lattice') + init_poscar = init_ionpos.convert('vasp', init_lattice) + init_poscar.to_file('init.vasp') + final_poscar = final_ionpos.convert('vasp', final_lattice) + final_poscar.to_file('final.vasp') + + initial = read('init.vasp', format='vasp') + final = read('final.vasp', format='vasp') + + images = [initial] + images += [initial.copy() for _ in range(self.nimages)] + images += [final] + + neb = NEB(images, + k=self.spring_constant, + climb=self.cNEB) + neb.interpolate(method=self.interpolation_method) + + for i, image in enumerate(images): + image.write(f'start_img_{str(i).zfill(length)}.vasp', format='vasp') + + else: + images = [] + if self.restart == 'from_traj': + trj = Trajectory('NEB_trajectory.traj') + n_iter = int(len(trj) / (self.nimages + 2)) + for i in range(self.nimages + 2): + trj[(n_iter - 1) * (self.nimages + 2) + i].write(f'start_img_{str(i).zfill(length)}.vasp', + format='vasp') + trj.close() + + if self.restart == 'from_traj' or self.restart == 'from_vasp': + for i in range(self.nimages + 2): + img = read(f'start_img_{str(i).zfill(length)}.vasp', format='vasp') + images.append(img) + + else: + raise ValueError(f'restart must be False or \'from_traj\', ' + f'or \'from_vasp\' but you set {self.restart=}') + + neb = NEB(images, + k=self.spring_constant, + climb=self.cNEB) + + for i in range(self.nimages): + folder = Path(str(i+1).zfill(length)) + folder.mkdir(exist_ok=True) + if self.dE_max is not None: + self.logger.debug(f'Trying to create the folder {str(0).zfill(length)}') + folder = Path(str(0).zfill(length)) + folder.mkdir(exist_ok=True) + self.logger.debug(f'Trying to create the folder {str(self.nimages + 1).zfill(length)}') + folder = Path(str(self.nimages + 1).zfill(length)) + folder.mkdir(exist_ok=True) + + for i, image in enumerate(images[1:-1]): + image.calc = JDFTx(self.path_jdftx_executable, + path_rundir=self.path_rundir / str(i+1).zfill(length), + commands=self.jdftx_input.commands) + + if self.dE_max is not None: + images[0].calc = JDFTx(self.path_jdftx_executable, + path_rundir=self.path_rundir / str(0).zfill(length), + commands=self.jdftx_input.commands) + images[-1].calc = JDFTx(self.path_jdftx_executable, + path_rundir=self.path_rundir / str(self.nimages + 1).zfill(length), + commands=self.jdftx_input.commands) + + self.optimizer = NEBOptimizer(neb=neb, + trajectory_filepath='NEB_trajectory.traj') + + def run(self, + fmax: float = 0.1, + method: Literal['ode', 'static'] = 'ode', + max_steps: int = 100, + **kwargs): + + self.prepare() + + if self.dE_max is not None: + def calc_fn(folder_name) -> JDFTx: + return JDFTx(self.path_jdftx_executable, + path_rundir=self.path_rundir / folder_name, + commands=self.jdftx_input.commands) + else: + calc_fn = None + if method == 'ode': + self.optimizer.run_ode(fmax, max_steps) + elif method == 'static': + self.optimizer.run_static(fmax, max_steps, dE_max=self.dE_max, construct_calc_fn=calc_fn) + else: + raise ValueError(f'Method must be ode or static but you set {method=}') + + +class AutoNEB_JDFTx: + """ + Class for running AutoNEB with JDFTx calculator + + Parameters: + + prefix: string or Path + path to folder with initial files. Basically could be os.getcwd() + In this folder required: + 1) init.vasp file with initial configuration + 2) final.vasp file with final configuration + 3) in file with JDFTx calculation parameters + path_jdftx_executable: string or Path + path to jdftx executable + n_start: int + Starting number of images between starting and final for NEB + n_max: int + Maximum number of images, including starting and final + climb: boolean + Whether it is necessary to use cNEB or not + fmax: float or list of floats + The maximum force along the NEB path + maxsteps: int + The maximum number of steps in each NEB relaxation. + If a list is given the first number of steps is used in the build-up + and final scan phase; + the second number of steps is used in the CI step after all images + have been inserted. + k: float + The spring constant along the NEB path + method: str (see neb.py) + Choice betweeen three method: + 'aseneb', standard ase NEB implementation + 'improvedtangent', published NEB implementation + 'eb', full spring force implementation (default) + optimizer: str or object + Set optimizer for NEB: FIRE, BFGS or NEB + space_energy_ratio: float + The preference for new images to be added in a big energy gab + with a preference around the peak or in the biggest geometric gab. + A space_energy_ratio set to 1 will only considder geometric gabs + while one set to 0 will result in only images for energy + resolution. + interpolation_method: string + method for interpolation + smooth_curve: boolean + """ + + def __init__(self, + prefix, + path_jdftx_executable, + n_start=3, + n_simul=3, + n_max=10, + climb=True, + fmax=0.05, + maxsteps=100, + k=0.1, + restart=False, + method='eb', + optimizer='FIRE', + space_energy_ratio=0.5, + interpolation_method='idpp', + smooth_curve=False): + self.restart = restart + self.path_jdftx_executable = path_jdftx_executable + self.prefix = Path(prefix) + self.n_start = n_start + self.n_max = n_max + self.commands = Input.from_file(Path(prefix) / 'in').commands + self.interpolation_method = interpolation_method + self.autoneb = AutoNEB(self.attach_calculators, + prefix=prefix, + n_simul=n_simul, + n_max=n_max, + climb=climb, + fmax=fmax, + maxsteps=maxsteps, + k=k, + method=method, + space_energy_ratio=space_energy_ratio, + world=None, parallel=False, smooth_curve=smooth_curve, + interpolate_method=interpolation_method, optimizer=optimizer) + + def prepare(self): + if not self.restart: + initial = read(self.prefix / 'init.vasp', format='vasp') + final = read(self.prefix / 'final.vasp', format='vasp') + images = [initial] + if self.n_start != 0: + images += [initial.copy() for _ in range(self.n_start)] + images += [final] + if self.n_start != 0: + neb = NEB(images) + neb.interpolate(method=self.interpolation_method) + for i, image in enumerate(images): + image.write(self.prefix / f'{i:03d}.traj', format='traj') + image.write(self.prefix / f'{i:03d}.vasp', format='vasp') + else: + index_exists = [i for i in range(self.n_max) if + os.path.isfile(self.prefix / f'{i:03d}.traj')] + for i in index_exists: + image = Trajectory(self.prefix / f'{i:03d}.traj') + image[-1].write(self.prefix / f'{i:03d}.vasp', format='vasp') + img = read(self.prefix / f'{i:03d}.vasp', format='vasp') + img.write(self.prefix / f'{i:03d}.traj', format='traj') + + def attach_calculators(self, images, indexes, iteration): + for image, index in zip(images, indexes): + path_rundir = self.autoneb.iter_folder / f'iter_{iteration}' / str(index) + path_rundir.mkdir(exist_ok=True) + image.calc = JDFTx(self.path_jdftx_executable, + path_rundir=path_rundir, + commands=self.commands) + + def run(self): + self.prepare() + self.autoneb.run() diff --git a/electrochemistry/echem/toolchains/__init__.py b/electrochemistry/echem/toolchains/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/electrochemistry/echem/toolchains/jdftx.py b/electrochemistry/echem/toolchains/jdftx.py new file mode 100644 index 0000000..57c237c --- /dev/null +++ b/electrochemistry/echem/toolchains/jdftx.py @@ -0,0 +1,701 @@ +from __future__ import annotations +from pathlib import Path +from typing_extensions import Required, NotRequired, TypedDict +from echem.io_data.jdftx import VolumetricData, Output, Lattice, Ionpos, Eigenvals, Fillings, kPts, DOS +from echem.io_data.ddec import Output_DDEC +from echem.io_data.bader import ACF +from echem.core.constants import Hartree2eV, eV2Hartree, Bohr2Angstrom, Angstrom2Bohr, \ + Bader_radii_Bohr, IDSCRF_radii_Angstrom +from echem.core.electronic_structure import EBS +from monty.re import regrep +from subprocess import Popen, PIPE +from timeit import default_timer as timer +from datetime import timedelta +import matplotlib.pyplot as plt +import shutil +import re +import numpy as np +from nptyping import NDArray, Shape, Number +from typing import Literal +from tqdm.autonotebook import tqdm +from termcolor import colored +from threading import Lock +from concurrent.futures import ThreadPoolExecutor + + +class System(TypedDict): + substrate: str + adsorbate: str + idx: int + output: Output | None + nac_ddec: Output_DDEC | None + output_phonons: Output | None + dos: EBS | None + nac_bader: ACF | None + excluded_volumes: dict[Literal['cavity', 'molecule', 'free'], float] | None + + +class DDEC_params(TypedDict): + path_atomic_densities: Required[str] + path_ddec_executable: NotRequired[str] + input_filename: NotRequired[str] + periodicity: NotRequired[tuple[bool]] + charge_type: NotRequired[str] + compute_BOs: NotRequired[bool] + number_of_core_electrons: NotRequired[list[list[int]]] + + +class InfoExtractor: + def __init__(self, + ddec_params: DDEC_params = None, + path_bader_executable: Path | str = None, + path_arvo_executable: Path | str = None, + systems: list[System] = None, + output_name: str = 'output.out', + jdftx_prefix: str = 'jdft', + do_ddec: bool = False, + do_bader: bool = False): + + if ddec_params is not None: + if do_ddec and 'path_ddec_executable' not in ddec_params: + raise ValueError('"path_ddec_executable" must be specified in ddec_params if do_ddec=True') + elif do_ddec: + raise ValueError('"ddec_params" mist be specified if do_ddec=True') + + if systems is None: + self.systems = [] + + if isinstance(path_bader_executable, str): + path_bader_executable = Path(path_bader_executable) + + if isinstance(path_arvo_executable, str): + path_arvo_executable = Path(path_arvo_executable) + + self.output_name = output_name + self.jdftx_prefix = jdftx_prefix + self.do_ddec = do_ddec + self.ddec_params = ddec_params + self.do_bader = do_bader + self.path_bader_executable = path_bader_executable + self.path_arvo_executable = path_arvo_executable + + self.lock = Lock() + + def create_job_control(self, + filepath: str | Path, + charge: float, + ddec_params: DDEC_params): + if isinstance(filepath, str): + filepath = Path(filepath) + + if 'path_atomic_densities' in ddec_params: + path_atomic_densities = ddec_params['path_atomic_densities'] + else: + raise ValueError('"path_atomic_densities" must be specified in ddec_params dict') + + if 'input_filename' in ddec_params: + input_filename = ddec_params['input_filename'] + else: + input_filename = None + + if 'periodicity' in ddec_params: + periodicity = ddec_params['periodicity'] + else: + periodicity = (True, True, True) + + if 'charge_type' in ddec_params: + charge_type = ddec_params['charge_type'] + else: + charge_type = 'DDEC6' + + if 'compute_BOs' in ddec_params: + compute_BOs = ddec_params['compute_BOs'] + else: + compute_BOs = True + + if 'number_of_core_electrons' in ddec_params: + number_of_core_electrons = ddec_params['number_of_core_electrons'] + else: + number_of_core_electrons = None + + job_control = open(filepath, 'w') + + job_control.write('\n') + job_control.write(f'{charge}\n') + job_control.write('\n\n') + + job_control.write('\n') + job_control.write(path_atomic_densities + '\n') + job_control.write('\n\n') + + if input_filename is not None: + job_control.write('\n') + job_control.write(input_filename + '\n') + job_control.write('\n\n') + + job_control.write('\n') + for p in periodicity: + if p: + job_control.write('.true.\n') + else: + job_control.write('.false.\n') + job_control.write('\n\n') + + job_control.write('\n') + job_control.write(charge_type + '\n') + job_control.write('\n\n') + + job_control.write('\n') + if compute_BOs: + job_control.write('.true.\n') + else: + job_control.write('.false.\n') + job_control.write('\n') + + if number_of_core_electrons is not None: + job_control.write('\n') + for i in number_of_core_electrons: + job_control.write(f'{i[0]} {i[1]}\n') + job_control.write('\n') + + job_control.close() + + def check_out_outvib_sameness(self): + for system in self.systems: + if system['output'] is not None and system['output_phonons'] is not None: + if not system['output'].structure == system['output_phonons'].structure: + print(colored('System:', color='red'), + colored(' '.join((system['substrate'], system['adsorbate'], str(system['idx']))), + color='red', attrs=['bold']), + colored('has output and phonon output for different systems')) + + def extract_info_multiple(self, + path_root_folder: str | Path, + recreate_files: dict[Literal['bader', 'ddec', 'cars', 'cubes', 'volumes'], bool] = None, + num_workers: int = 1, + parse_folders_names=True) -> None: + if isinstance(path_root_folder, str): + path_root_folder = Path(path_root_folder) + + subfolders = [f for f in path_root_folder.rglob('*') if f.is_dir()] + depth = max([len(f.parents) for f in subfolders]) + subfolders = [f for f in subfolders if len(f.parents) == depth] + + with tqdm(total=len(subfolders)) as pbar: + with ThreadPoolExecutor(num_workers) as executor: + for _ in executor.map(self.extract_info, subfolders, [recreate_files] * len(subfolders), \ + [parse_folders_names] * len(subfolders)): + pbar.update() + + def extract_info(self, + path_root_folder: str | Path, + recreate_files: dict[Literal['bader', 'ddec', 'cars', 'cubes', 'volumes'], bool] = None, + parse_folders_names: bool = True) -> None: + + if isinstance(path_root_folder, str): + path_root_folder = Path(path_root_folder) + + if recreate_files is None: + recreate_files = {'bader': False, 'ddec': False, 'cars': False, 'cubes': False, 'volumes': False} + else: + if 'bader' not in recreate_files: + recreate_files['bader'] = False + if 'ddec' not in recreate_files: + recreate_files['ddec'] = False + if 'cars' not in recreate_files: + recreate_files['cars'] = False + if 'cubes' not in recreate_files: + recreate_files['cubes'] = False + if 'volumes' not in recreate_files: + recreate_files['volumes'] = False + + files = [file.name for file in path_root_folder.iterdir() if file.is_file()] + if parse_folders_names: + substrate, adsorbate, idx, *_ = path_root_folder.name.split('_') + idx = int(idx) + if 'vib' in _: + is_vib_folder = True + else: + is_vib_folder = False + if 'bad' in _: + return None + + if is_vib_folder: + output_phonons = Output.from_file(path_root_folder / self.output_name) + if (output_phonons.phonons['zero'] is not None and any(output_phonons.phonons['zero'] > 1e-5)) or \ + (output_phonons.phonons['imag'] is not None and any( + np.abs(output_phonons.phonons['imag']) > 1e-5)): + print(colored(str(path_root_folder), color='yellow', attrs=['bold'])) + + if output_phonons.phonons['zero'] is not None: + string = '[' + for i in output_phonons.phonons['zero']: + if i.imag != 0: + string += str(i.real) + '+' + colored(str(i.imag) + 'j', color='yellow', + attrs=['bold']) + ', ' + else: + string += str(i.real) + '+' + str(i.imag) + 'j, ' + string = string[:-2] + string += ']' + print(f'\t{len(output_phonons.phonons["zero"])} zero modes: {string}') + + if output_phonons.phonons['imag'] is not None: + string = '[' + for i in output_phonons.phonons['imag']: + if i.imag != 0: + string += str(i.real) + '+' + colored(str(i.imag) + 'j', color='yellow', + attrs=['bold']) + ', ' + else: + string += str(i.real) + '+' + str(i.imag) + 'j, ' + string = string[:-2] + string += ']' + print(f'\t{len(output_phonons.phonons["imag"])} imag modes: {string}') + + output = None + else: + output = Output.from_file(path_root_folder / self.output_name) + output_phonons = None + else: + is_vib_folder = False + output = Output.from_file(path_root_folder / self.output_name) + + if not is_vib_folder: + + if 'POSCAR' not in files or recreate_files['cars']: + print('Create POSCAR for\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + poscar = output.get_poscar() + poscar.to_file(path_root_folder / 'POSCAR') + + if 'CONTCAR' not in files or recreate_files['cars']: + print('Create CONTCAR for\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + contcar = output.get_contcar() + contcar.to_file(path_root_folder / 'CONTCAR') + + if 'XDATCAR' not in files or recreate_files['cars']: + print('Create XDATCAR for\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + xdatcar = output.get_xdatcar() + xdatcar.to_file(path_root_folder / 'XDATCAR') + + fft_box_size = output.fft_box_size + if 'output_volumetric.out' in files: + files.remove('output_volumetric.out') + patterns = {'fft_box_size': r'Chosen fftbox size, S = \[(\s+\d+\s+\d+\s+\d+\s+)\]'} + matches = regrep(str(path_root_folder / 'output_volumetric.out'), patterns) + fft_box_size = np.array([int(i) for i in matches['fft_box_size'][0][0][0].split()]) + + if 'valence_density.cube' not in files or recreate_files['cubes']: + print('Create valence(spin)_density for\t', colored(str(path_root_folder), attrs=['bold'])) + if f'{self.jdftx_prefix}.n_up' in files and f'{self.jdftx_prefix}.n_dn' in files: + n_up = VolumetricData.from_file(path_root_folder / f'{self.jdftx_prefix}.n_up', + fft_box_size, + output.structure).convert_to_cube() + n_dn = VolumetricData.from_file(path_root_folder / f'{self.jdftx_prefix}.n_dn', + fft_box_size, + output.structure).convert_to_cube() + n = n_up + n_dn + n.to_file(path_root_folder / 'valence_density.cube') + valence_density_exist = True + + if output.magnetization_abs > 1e-2: + n = n_up - n_dn + n.to_file(path_root_folder / 'spin__density.cube') + + elif f'{self.jdftx_prefix}.n' in files: + n = VolumetricData.from_file(path_root_folder / f'{self.jdftx_prefix}.n', + fft_box_size, + output.structure).convert_to_cube() + n.to_file(path_root_folder / 'valence_density.cube') + valence_density_exist = True + else: + print(colored('(!) There is no files for valence(spin)_density.cube creation', + color='red', attrs=['bold'])) + valence_density_exist = False + else: + valence_density_exist = True + + if ('nbound.cube' not in files or recreate_files['cubes']) and f'{self.jdftx_prefix}.nbound' in files: + print('Create nbound.cube for\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + nbound = VolumetricData.from_file(path_root_folder / f'{self.jdftx_prefix}.nbound', + fft_box_size, output.structure).convert_to_cube() + nbound.to_file(path_root_folder / 'nbound.cube') + + for file in files: + if file.startswith(f'{self.jdftx_prefix}.fluidN_'): + fluid_type = file.removeprefix(self.jdftx_prefix + '.') + if f'{fluid_type}.cube' not in files or recreate_files['cubes']: + print(f'Create {fluid_type}.cube for\t', colored(str(path_root_folder), attrs=['bold'])) + fluidN = VolumetricData.from_file(path_root_folder / file, + fft_box_size, + output.structure).convert_to_cube() + fluidN.to_file(path_root_folder / (fluid_type + '.cube')) + + if self.ddec_params is not None and ('job_control.txt' not in files or recreate_files['ddec']): + print('Create job_control.txt for\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + charge = - (output.nelec_hist[-1] - output.nelec_pzc) + self.create_job_control(filepath=path_root_folder / 'job_control.txt', + charge=charge, + ddec_params=self.ddec_params) + + if 'ACF.dat' in files and not recreate_files['bader']: + nac_bader = ACF.from_file(path_root_folder / 'ACF.dat') + nac_bader.nelec_per_isolated_atom = np.array([output.pseudopots[key] for key in + output.structure.species]) + elif self.do_bader and valence_density_exist: + print('Run Bader for\t\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + + if parse_folders_names: + string = str(path_root_folder.name.split('_')[1]) + print_com = '' + if string != 'Pristine': + print_com += ' -o atoms' + length = len(re.findall(r'[A-Z]', string)) + ints = [int(i) for i in re.findall(r'[2-9]', re.sub(r'minus\d+.\d+|plus\d+.\d+', '', string))] + length += sum(ints) - len(ints) + while length > 0: + print_com += f' -i {output.structure.natoms + 1 - length}' + length -= 1 + + spin_com = '' + if f'{self.jdftx_prefix}.n_up' in files and \ + f'{self.jdftx_prefix}.n_dn' in files and \ + output.magnetization_abs > 1e-2: + spin_com = ' -s ' + str(path_root_folder / 'spin__density.cube') + else: + spin_com = '' + print_com = '' + com = str(self.path_bader_executable) + ' -t cube' + \ + print_com + spin_com + ' ' + str(path_root_folder / 'valence_density.cube') + p = Popen(com, cwd=path_root_folder) + p.wait() + + nac_bader = ACF.from_file(path_root_folder / 'ACF.dat') + nac_bader.nelec_per_isolated_atom = np.array([output.pseudopots[key] for key in + output.structure.species]) + else: + nac_bader = None + + if not recreate_files['ddec'] and 'valence_cube_DDEC_analysis.output' in files: + nac_ddec = Output_DDEC.from_file(path_root_folder / 'valence_cube_DDEC_analysis.output') + elif self.ddec_params is not None and self.do_ddec and valence_density_exist: + print('Run DDEC for\t\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + start = timer() + + p = Popen(str(self.ddec_params['path_ddec_executable']), stdin=PIPE, bufsize=0) + p.communicate(str(path_root_folder).encode('ascii')) + end = timer() + print(f'DDEC Finished! Elapsed time: {str(timedelta(seconds=end-start)).split(".")[0]}', + colored(str(path_root_folder), attrs=['bold'])) + nac_ddec = Output_DDEC.from_file(path_root_folder / 'valence_cube_DDEC_analysis.output') + else: + nac_ddec = None + + if f'{self.jdftx_prefix}.eigenvals' in files and f'{self.jdftx_prefix}.kPts' in files: + eigs = Eigenvals.from_file(path_root_folder / f'{self.jdftx_prefix}.eigenvals', + output) + kpts = kPts.from_file(path_root_folder / f'{self.jdftx_prefix}.kPts') + if f'{self.jdftx_prefix}.fillings' in files: + occs = Fillings.from_file(path_root_folder / f'{self.jdftx_prefix}.fillings', + output).occupations + else: + occs = None + dos = DOS(eigenvalues=eigs.eigenvalues * Hartree2eV, + weights=kpts.weights, + efermi=output.mu * Hartree2eV, + occupations=occs) + else: + dos = None + + if f'output_phonon.out' in files: + output_phonons = Output.from_file(path_root_folder / 'output_phonon.out') + if (output_phonons.phonons['zero'] is not None and any(output_phonons.phonons['zero'] > 1e-5)) or \ + (output_phonons.phonons['imag'] is not None and any( + np.abs(output_phonons.phonons['imag']) > 1e-5)): + print(colored(str(path_root_folder), color='yellow', attrs=['bold'])) + if output_phonons.phonons['zero'] is not None: + string = '[' + for i in output_phonons.phonons['zero']: + if i.imag != 0: + string += str(i.real) + '+' + colored(str(i.imag) + 'j', color='yellow', + attrs=['bold']) + ', ' + else: + string += str(i.real) + '+' + str(i.imag) + 'j, ' + string = string[:-2] + string += ']' + print(f'\t{len(output_phonons.phonons["zero"])} zero modes: {string}') + + if output_phonons.phonons['imag'] is not None: + string = '[' + for i in output_phonons.phonons['imag']: + if i.imag != 0: + string += str(i.real) + '+' + colored(str(i.imag) + 'j', color='yellow', + attrs=['bold']) + ', ' + else: + string += str(i.real) + '+' + str(i.imag) + 'j, ' + string = string[:-2] + string += ']' + print(f'\t{len(output_phonons.phonons["imag"])} imag modes: {string}') + + if parse_folders_names and substrate == 'Mol': + if 'bader.ats' not in files or recreate_files['volumes']: + file = open(path_root_folder / 'bader.ats', 'w') + for name, coord in zip(output.structure.species, output.structure.coords): + file.write(f' {coord[0]} {coord[1]} {coord[2]} {Bader_radii_Bohr[name] * Bohr2Angstrom}\n') + file.close() + + if 'idscrf.ats' not in files or recreate_files['volumes']: + file = open(path_root_folder / 'idscrf.ats', 'w') + for name, coord in zip(output.structure.species, output.structure.coords): + file.write(f' {coord[0]} {coord[1]} {coord[2]} {IDSCRF_radii_Angstrom[name]}\n') + file.close() + + if 'arvo.bader.log' not in files or recreate_files['volumes']: + print('Run ARVO.bader for\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + com = str(self.path_arvo_executable) + ' protein=bader.ats log=arvo.bader.log' + p = Popen(com, cwd=path_root_folder) + p.wait() + + if 'arvo.idscrf.log' not in files or recreate_files['volumes']: + print('Run ARVO.idscrf for\t\t\t\t\t', colored(str(path_root_folder), attrs=['bold'])) + com = str(self.path_arvo_executable) + ' protein=idscrf.ats log=arvo.idscrf.log' + p = Popen(com, cwd=path_root_folder) + p.wait() + + excluded_volumes = {} + file = open(path_root_folder / 'arvo.bader.log') + excluded_volumes['molecule'] = float(file.readline().split()[1]) + file.close() + file = open(path_root_folder / 'arvo.idscrf.log') + excluded_volumes['cavity'] = float(file.readline().split()[1]) + file.close() + excluded_volumes['free'] = (excluded_volumes['cavity']**(1/3) - excluded_volumes['molecule']**(1/3))**3 + + else: + excluded_volumes = None + + else: + nac_ddec = None + nac_bader = None + dos = None + excluded_volumes = None + + if parse_folders_names: + self.lock.acquire() + + system_proccessed = self.get_system(substrate, adsorbate, idx) + if len(system_proccessed) == 1: + if output_phonons is not None: + system_proccessed[0]['output_phonons'] = output_phonons + else: + system_proccessed[0]['output'] = output + system_proccessed[0]['nac_ddec'] = nac_ddec + system_proccessed[0]['dos'] = dos + system_proccessed[0]['nac_bader'] = nac_bader + system_proccessed[0]['excluded_volumes'] = excluded_volumes + + self.lock.release() + + elif len(system_proccessed) == 0: + system: System = {'substrate': substrate, + 'adsorbate': adsorbate, + 'idx': idx, + 'output': output, + 'nac_ddec': nac_ddec, + 'output_phonons': output_phonons, + 'dos': dos, + 'nac_bader': nac_bader, + 'excluded_volumes': excluded_volumes} + + self.systems.append(system) + self.lock.release() + + else: + self.lock.release() + raise ValueError(f'There should be 0 ot 1 copy of the system in the InfoExtractor.' + f'However there are {len(system_proccessed)} systems copies of following system: ' + f'{substrate=}, {adsorbate=}, {idx=}') + + def get_system(self, substrate: str, adsorbate: str, idx: int = None) -> list[System]: + if idx is None: + return [system for system in self.systems if + system['substrate'] == substrate and system['adsorbate'] == adsorbate] + else: + return [system for system in self.systems if + system['substrate'] == substrate and system['adsorbate'] == adsorbate and system['idx'] == idx] + + def get_F(self, substrate: str, adsorbate: str, idx: int, + units: Literal['eV', 'Ha'] = 'eV', + T: float | int = None) -> float: + + if T is None: + E = self.get_system(substrate, adsorbate, idx)[0]['output'].energy_ionic_hist['F'][-1] + if units == 'Ha': + return E + elif units == 'eV': + return E * Hartree2eV + else: + raise ValueError(f'units should be "Ha" or "eV" however "{units}" was given') + elif isinstance(T, float | int): + E = self.get_system(substrate, adsorbate, idx)[0]['output'].energy_ionic_hist['F'][-1] + E_vib = self.get_Gibbs_vib(substrate, adsorbate, idx, T) + if units == 'Ha': + return E + E_vib * eV2Hartree + elif units == 'eV': + return E * Hartree2eV + E_vib + else: + raise ValueError(f'units should be "Ha" or "eV" however "{units}" was given') + else: + raise ValueError(f'T should be None, float or int, but {type(T)} was given') + + def get_G(self, substrate: str, adsorbate: str, idx: int, + units: Literal['eV', 'Ha'] = 'eV', + T: float | int = None) -> float: + if T is None: + E = self.get_system(substrate, adsorbate, idx)[0]['output'].energy_ionic_hist['G'][-1] + if units == 'Ha': + return E + elif units == 'eV': + return E * Hartree2eV + else: + raise ValueError(f'units should be "Ha" or "eV" however "{units}" was given') + elif isinstance(T, float | int): + E = self.get_system(substrate, adsorbate, idx)[0]['output'].energy_ionic_hist['G'][-1] + E_vib = self.get_Gibbs_vib(substrate, adsorbate, idx, T) + if units == 'Ha': + return E + E_vib * eV2Hartree + elif units == 'eV': + return E * Hartree2eV + E_vib + else: + raise ValueError(f'units should be "Ha" or "eV" however "{units}" was given') + else: + raise ValueError(f'T should be None, float or int, but {type(T)} was given') + + def get_N(self, substrate: str, adsorbate: str, idx: int) -> float: + return self.get_system(substrate, adsorbate, idx)[0]['output'].nelec + + def get_mu(self, substrate: str, adsorbate: str, idx: int) -> float: + return self.get_system(substrate, adsorbate, idx)[0]['output'].mu + + def get_Gibbs_vib(self, substrate: str, adsorbate: str, idx: int, T: float) -> float: + return self.get_system(substrate, adsorbate, idx)[0]['output_phonons'].thermal_props.get_Gibbs_vib(T) + + def plot_energy(self, substrate: str, adsorbate: str): + + systems = self.get_system(substrate, adsorbate) + energy_min = min(system['output'].energy for system in systems) + + i, j = np.divmod(len(systems), 3) + i += 1 + if j == 0: + i -= 1 + + fig, axs = plt.subplots(int(i), 3, figsize=(25, 5 * i), dpi=180) + fig.subplots_adjust(wspace=0.3, hspace=0.2) + + for system, ax_e in zip(systems, axs.flatten()): + out = system['output'] + + delta_ionic_energy = (out.energy_ionic_hist['F'] - out.energy_ionic_hist['F'][-1]) * Hartree2eV + if (delta_ionic_energy < 0).any(): + energy_modulus_F = True + delta_ionic_energy = np.abs(delta_ionic_energy) + else: + energy_modulus_F = False + + ax_e.plot(range(out.nisteps), delta_ionic_energy, color='r', label=r'$\Delta F$', ms=3, marker='o') + + if 'G' in out.energy_ionic_hist.keys(): + delta_ionic_energy = (out.energy_ionic_hist['G'] - out.energy_ionic_hist['G'][-1]) * Hartree2eV + if (delta_ionic_energy < 0).any(): + energy_modulus_G = True + delta_ionic_energy = np.abs(delta_ionic_energy) + else: + energy_modulus_G = False + else: + energy_modulus_G = None + + ax_e.plot(range(out.nisteps), delta_ionic_energy, color='orange', label=r'$\Delta G$', ms=3, marker='o') + + ax_e.set_yscale('log') + ax_e.set_xlabel(r'$Step$', fontsize=12) + if energy_modulus_F: + ylabel = r'$|\Delta F|, \ $' + else: + ylabel = r'$\Delta F, \ $' + if energy_modulus_G is not None: + if energy_modulus_G: + ylabel += r'$|\Delta G|, \ $' + else: + ylabel += r'$\Delta G, \ $' + ylabel += r'$eV$' + + ax_e.set_ylabel(ylabel, color='r', fontsize=14) + ax_e.legend(loc='upper right', fontsize=14) + + delta_E = (out.energy - energy_min) * Hartree2eV + if np.abs(delta_E) < 1e-8: + ax_e.text(0.5, 0.9, rf'$\mathbf{{E_f - E_f^{{min}} = {np.round(delta_E, 2)} \ eV}}$', ha='center', va='center', transform=ax_e.transAxes, fontsize=12) + ax_e.set_title(rf'$\mathbf{{ {substrate} \ {adsorbate} \ {system["idx"]} }}$', fontsize=13, y=1, pad=-15) + else: + ax_e.text(0.5, 0.9, rf'$E_f - E_f^{{min}} = {np.round(delta_E, 2)} \ eV$', ha='center', va='center', transform=ax_e.transAxes, fontsize=12) + ax_e.set_title(rf'${substrate} \ {adsorbate} \ {system["idx"]}$', fontsize=13, y=1, pad=-15) + + ax_f = ax_e.twinx() + ax_f.plot(range(len(out.get_forces())), out.get_forces() * Hartree2eV / (Bohr2Angstrom ** 2), color='g', label=r'$\left< |\vec{F}| \right>$', ms=3, marker='o') + ax_f.set_ylabel(r'$Average \ Force, \ eV / \AA^3$', color='g', fontsize=13) + ax_f.legend(loc='upper right', bbox_to_anchor=(1, 0.8), fontsize=13) + ax_f.set_yscale('log') + + +def create_z_displacements(folder_source: str | Path, + folder_result: str | Path, + n_atoms_mol: int, + scan_range: NDArray[Shape['Nsteps'], Number] | list[float], + create_flat_surface: bool = False, + folder_files_to_copy: str | Path = None) -> None: + """ + Create folder with all necessary files for displacing the selected atoms along z-axis + Args: + folder_source: path for the folder with .lattice and .ionpos JDFTx files that will be initial files for configurations + folder_result: path for the folder where all final files will be saved + n_atoms_mol: number of atoms that should be displaced. All atoms must be in the end atom list in .ionpos + scan_range: array with displacement (in angstroms) for the selected atoms + create_flat_surface: if True all atoms will be projected into graphene surface; if False all atoms except molecules remain at initial positions + folder_files_to_copy: path for the folder with input.in and run.sh files to copy into each folder with final configurations + """ + if isinstance(folder_source, str): + folder_source = Path(folder_source) + if isinstance(folder_result, str): + folder_result = Path(folder_result) + if isinstance(folder_files_to_copy, str): + folder_files_to_copy = Path(folder_files_to_copy) + + substrate, adsorbate, idx, *_ = folder_source.name.split('_') + lattice = Lattice.from_file(folder_source / 'jdft.lattice') + + for d_ang in scan_range: + d_ang = np.round(d_ang, 2) + d_bohr = d_ang * Angstrom2Bohr + + ionpos = Ionpos.from_file(folder_source / 'jdft.ionpos') + + Path(folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}').mkdir(parents=True, exist_ok=True) + ionpos.coords[-n_atoms_mol:, 2] += d_bohr + + idx_surf = [i for i, coord in enumerate(ionpos.coords) if np.abs(coord[0]) < 1 or np.abs(coord[1]) < 1] + z_carbon = np.mean(ionpos.coords[idx_surf], axis=0)[2] + + if create_flat_surface: + ionpos.coords[:-n_atoms_mol, 2] = z_carbon + else: + ionpos.coords[idx_surf, 2] = z_carbon + + ionpos.move_scale[-n_atoms_mol:] = 0 + ionpos.move_scale[idx_surf] = 0 + + ionpos.to_file(folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}/jdft.ionpos') + lattice.to_file(folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}/jdft.lattice') + poscar = ionpos.convert('vasp', lattice) + poscar.to_file(folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}/POSCAR') + + shutil.copyfile(folder_files_to_copy / 'input.in', folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}/input.in') + shutil.copyfile(folder_files_to_copy / 'run.sh', folder_result / f'{substrate}_{adsorbate}_{idx}/{d_ang}/run.sh') \ No newline at end of file diff --git a/logfile_NEB.log b/logfile_NEB.log new file mode 100644 index 0000000..e69de29 diff --git a/neb.py b/neb.py new file mode 100755 index 0000000..c86ae0f --- /dev/null +++ b/neb.py @@ -0,0 +1,82 @@ +#!/usr/bin/env python3 +""" +NEB path generator for VASP +Usage: python neb.py -n 5 00/POSCAR 0N/POSCAR +""" + +import numpy as np +import os +import sys +import argparse +from ase import Atoms +from ase.io import read, write +from ase.neb import NEB +from ase.calculators.vasp import Vasp + +def create_interpolated_images(initial, final, n_images): + """Create NEB images between initial and final structures""" + images = [initial] + + # Create intermediate images + for i in range(1, n_images): + image = initial.copy() + # Linear interpolation + image.positions = initial.positions + i/(n_images+1) * (final.positions - initial.positions) + images.append(image) + + images.append(final) + + # Create NEB object for interpolation + neb = NEB(images) + neb.interpolate() + + return images + +def main(): + parser = argparse.ArgumentParser(description='Generate NEB images for VASP') + parser.add_argument('-n', '--n_images', type=int, default=3, + help='Number of intermediate images') + parser.add_argument('initial_poscar', help='Path to initial POSCAR') + parser.add_argument('final_poscar', help='Path to final POSCAR') + parser.add_argument('--method', default='idpp', + help='Interpolation method (idpp or linear)') + + args = parser.parse_args() + + # Read structures + initial = read(args.initial_poscar, format='vasp') + final = read(args.final_poscar, format='vasp') + + print(f"Initial structure: {len(initial)} atoms") + print(f"Final structure: {len(final)} atoms") + + # Check atom count + if len(initial) != len(final): + print("ERROR: Initial and final structures must have same number of atoms!") + sys.exit(1) + + # Create images + images = create_interpolated_images(initial, final, args.n_images) + + # Create directories and write POSCAR files + for i, image in enumerate(images): + dir_name = f"{i:02d}" + os.makedirs(dir_name, exist_ok=True) + write(f"{dir_name}/POSCAR", image, format='vasp', direct=True) + print(f"Created {dir_name}/POSCAR") + + # Write NEB information + with open('NEB_INFO.txt', 'w') as f: + f.write(f"NEB calculation with {len(images)} images\n") + f.write(f"Initial: {args.initial_poscar}\n") + f.write(f"Final: {args.final_poscar}\n") + f.write(f"Intermediate images: {args.n_images}\n") + + print(f"\nCreated {len(images)} images in directories 00-{len(images)-1:02d}") + print("Next steps:") + print("1. Copy INCAR, KPOINTS, POTCAR to all image directories") + print("2. Run VASP in the main directory") + print("3. Check convergence in OUTCAR files") + +if __name__ == '__main__': + main() \ No newline at end of file diff --git a/prepare_neb.sh b/prepare_neb.sh new file mode 100755 index 0000000..2f50c12 --- /dev/null +++ b/prepare_neb.sh @@ -0,0 +1,22 @@ +#!/bin/bash +# Prepare NEB calculation + +# Number of intermediate images +N_IMAGES=5 + +# Create images using neb.py +python electrochemistry/echem/neb/neb.py -n $N_IMAGES 00/POSCAR 0N/POSCAR + +# Copy common files to all image directories +for i in $(seq 0 $((N_IMAGES+1))); do + dir=$(printf "%02d" $i) + if [ -d "$dir" ]; then + cp INCAR $dir/ + cp KPOINTS $dir/ + cp POTCAR $dir/ + echo "Copied files to $dir/" + fi +done + +echo "Preparation complete!" +#echo "To run NEB: mpirun -np 24 vasp_std" \ No newline at end of file