"""ONETEP file parsers. Implemented: * Input file * Output file * Geometry output file """ from io import StringIO import numpy as np import pytest from pytest import approx from ase.io import read, write from ase.io.onetep import get_onetep_keywords eV2au = 27.2116529 angtobohr = 1.889726134583 # Very complex solvation input file with # many custom defined species # and constraints onetep_input = """ task : SINGLEPOINT ppd_npoints 7 5 5 is_implicit_solvent = T is_smeared_ion_rep : t is_sepaRate_restArt_fiLes T %block lattice_cart ang 120.00000000 0.00000000 0.00000000 0.00000000 90.00000000 0.00000000 0.00000000 0.00000000 90.00000000 %endblock lattice_cart #==== ring-resolved PDOS %block species_ldos_groups H2 O2 Al2 H3 O3 Al3 H4 O4 Si4 H5 O5 Al5 H6 O6 Al6 H7 O7 Si7 H8 O8 Al8 H9 O9 Al9 H10 O10 Si10 H11 O11 Al11 H12 O12 Al12 H13 O13 Si13 H14 O14 Al14 H15 O15 Al15 H16 O16 Si16 H17 O17 Al17 H18 O18 Al18 H19 O19 Si19 H20 O20 Al20 H21 O21 Al21 H22 O22 Si22 H23 O23 Al23 H24 O24 Al24 HOH OOH %endblock species_ldos_groups %block species_cond H2 H 1 1 13.0 O2 O 8 4 13.0 Al2 Al 13 9 13.0 H3 H 1 1 13.0 O3 O 8 4 13.0 Al3 Al 13 9 13.0 H4 H 1 1 13.0 O4 O 8 4 13.0 Si4 Si 14 9 13.0 H5 H 1 1 13.0 O5 O 8 4 13.0 Al5 Al 13 9 13.0 H6 H 1 1 13.0 O6 O 8 4 13.0 Al6 Al 13 9 13.0 H7 H 1 1 13.0 O7 O 8 4 13.0 Si7 Si 14 9 13.0 H8 H 1 1 13.0 O8 O 8 4 13.0 Al8 Al 13 9 13.0 H9 H 1 1 13.0 O9 O 8 4 13.0 Al9 Al 13 9 13.0 H10 H 1 1 13.0 O10 O 8 4 13.0 Si10 Si 14 9 13.0 H11 H 1 1 13.0 O11 O 8 4 13.0 Al11 Al 13 9 13.0 H12 H 1 1 13.0 O12 O 8 4 13.0 Al12 Al 13 9 13.0 H13 H 1 1 13.0 O13 O 8 4 13.0 Si13 Si 14 9 13.0 H14 H 1 1 13.0 O14 O 8 4 13.0 Al14 Al 13 9 13.0 H15 H 1 1 13.0 O15 O 8 4 13.0 Al15 Al 13 9 13.0 H16 H 1 1 13.0 O16 O 8 4 13.0 Si16 Si 14 9 13.0 H17 H 1 1 13.0 O17 O 8 4 13.0 Al17 Al 13 9 13.0 H18 H 1 1 13.0 O18 O 8 4 13.0 Al18 Al 13 9 13.0 H19 H 1 1 13.0 O19 O 8 4 13.0 Si19 Si 14 9 13.0 H20 H 1 1 13.0 O20 O 8 4 13.0 Al20 Al 13 9 13.0 H21 H 1 1 13.0 O21 O 8 4 13.0 Al21 Al 13 9 13.0 H22 H 1 1 13.0 O22 O 8 4 13.0 Si22 Si 14 9 13.0 H23 H 1 1 13.0 O23 O 8 4 13.0 Al23 Al 13 9 13.0 H24 H 1 1 13.0 O24 O 8 4 13.0 Al24 Al 13 9 13.0 HOH H 1 1 13.0 OOH O 8 4 13.0 %endblock species_cond %block species_atomic_set H2 SOLVE O2 SOLVE Al2 SOLVE H3 SOLVE O3 SOLVE Al3 SOLVE H4 SOLVE O4 SOLVE Si4 SOLVE H5 SOLVE O5 SOLVE Al5 SOLVE H6 SOLVE O6 SOLVE Al6 SOLVE H7 SOLVE O7 SOLVE Si7 SOLVE H8 SOLVE O8 SOLVE Al8 SOLVE H9 SOLVE O9 SOLVE Al9 SOLVE H10 SOLVE O10 SOLVE Si10 SOLVE H11 SOLVE O11 SOLVE Al11 SOLVE H12 SOLVE O12 SOLVE Al12 SOLVE H13 SOLVE O13 SOLVE Si13 SOLVE H14 SOLVE O14 SOLVE Al14 SOLVE H15 SOLVE O15 SOLVE Al15 SOLVE H16 SOLVE O16 SOLVE Si16 SOLVE H17 SOLVE O17 SOLVE Al17 SOLVE H18 SOLVE O18 SOLVE Al18 SOLVE H19 SOLVE O19 SOLVE Si19 SOLVE H20 SOLVE O20 SOLVE Al20 SOLVE H21 SOLVE O21 SOLVE Al21 SOLVE H22 SOLVE O22 SOLVE Si22 SOLVE H23 SOLVE O23 SOLVE Al23 SOLVE H24 SOLVE O24 SOLVE Al24 SOLVE HOH SOLVE OOH SOLVE %endblock species_atomic_set %block species_pot H2 h-optgga1.recpot O2 o-optgga1.recpot Al2 al-optgga1.recpot H3 h-optgga1.recpot O3 o-optgga1.recpot Al3 al-optgga1.recpot H4 h-optgga1.recpot O4 o-optgga1.recpot Si4 Si_op_07_nopcc.recpot H5 h-optgga1.recpot O5 o-optgga1.recpot Al5 al-optgga1.recpot H6 h-optgga1.recpot O6 o-optgga1.recpot Al6 al-optgga1.recpot H7 h-optgga1.recpot O7 o-optgga1.recpot Si7 Si_op_07_nopcc.recpot H8 h-optgga1.recpot O8 o-optgga1.recpot Al8 al-optgga1.recpot H9 h-optgga1.recpot O9 o-optgga1.recpot Al9 al-optgga1.recpot H10 h-optgga1.recpot O10 o-optgga1.recpot Si10 Si_op_07_nopcc.recpot H11 h-optgga1.recpot O11 o-optgga1.recpot Al11 al-optgga1.recpot H12 h-optgga1.recpot O12 o-optgga1.recpot Al12 al-optgga1.recpot H13 h-optgga1.recpot O13 o-optgga1.recpot Si13 Si_op_07_nopcc.recpot H14 h-optgga1.recpot O14 o-optgga1.recpot Al14 al-optgga1.recpot H15 h-optgga1.recpot O15 o-optgga1.recpot Al15 al-optgga1.recpot H16 h-optgga1.recpot O16 o-optgga1.recpot Si16 Si_op_07_nopcc.recpot H17 h-optgga1.recpot O17 o-optgga1.recpot Al17 al-optgga1.recpot H18 h-optgga1.recpot O18 o-optgga1.recpot Al18 al-optgga1.recpot H19 h-optgga1.recpot O19 o-optgga1.recpot Si19 Si_op_07_nopcc.recpot H20 h-optgga1.recpot O20 o-optgga1.recpot Al20 al-optgga1.recpot H21 h-optgga1.recpot O21 o-optgga1.recpot Al21 al-optgga1.recpot H22 h-optgga1.recpot O22 o-optgga1.recpot Si22 Si_op_07_nopcc.recpot H23 h-optgga1.recpot O23 o-optgga1.recpot Al23 al-optgga1.recpot H24 h-optgga1.recpot O24 o-optgga1.recpot Al24 al-optgga1.recpot HOH h-optgga1.recpot OOH o-optgga1.recpot %endblock species_pot %block species H2 H 1 1 8.0 O2 O 8 4 8.0 Al2 Al 13 9 8.0 H3 H 1 1 8.0 O3 O 8 4 8.0 Al3 Al 13 9 8.0 H4 H 1 1 8.0 O4 O 8 4 8.0 Si4 Si 14 9 8.0 H5 H 1 1 8.0 O5 O 8 4 8.0 Al5 Al 13 9 8.0 H6 H 1 1 8.0 O6 O 8 4 8.0 Al6 Al 13 9 8.0 H7 H 1 1 8.0 O7 O 8 4 8.0 Si7 Si 14 9 8.0 H8 H 1 1 8.0 O8 O 8 4 8.0 Al8 Al 13 9 8.0 H9 H 1 1 8.0 O9 O 8 4 8.0 Al9 Al 13 9 8.0 H10 H 1 1 8.0 O10 O 8 4 8.0 Si10 Si 14 9 8.0 H11 H 1 1 8.0 O11 O 8 4 8.0 Al11 Al 13 9 8.0 H12 H 1 1 8.0 O12 O 8 4 8.0 Al12 Al 13 9 8.0 H13 H 1 1 8.0 O13 O 8 4 8.0 Si13 Si 14 9 8.0 H14 H 1 1 8.0 O14 O 8 4 8.0 Al14 Al 13 9 8.0 H15 H 1 1 8.0 O15 O 8 4 8.0 Al15 Al 13 9 8.0 H16 H 1 1 8.0 O16 O 8 4 8.0 Si16 Si 14 9 8.0 H17 H 1 1 8.0 O17 O 8 4 8.0 Al17 Al 13 9 8.0 H18 H 1 1 8.0 O18 O 8 4 8.0 Al18 Al 13 9 8.0 H19 H 1 1 8.0 O19 O 8 4 8.0 Si19 Si 14 9 8.0 H20 H 1 1 8.0 O20 O 8 4 8.0 Al20 Al 13 9 8.0 H21 H 1 1 8.0 O21 O 8 4 8.0 Al21 Al 13 9 8.0 H22 H 1 1 8.0 O22 O 8 4 8.0 Si22 Si 14 9 8.0 H23 H 1 1 8.0 O23 O 8 4 8.0 Al23 Al 13 9 8.0 H24 H 1 1 8.0 O24 O 8 4 8.0 Al24 Al 13 9 8.0 HOH H 1 1 8.0 OOH O 8 4 8.0 %endblock species %block species_constraints H2 NONE O2 NONE Al2 NONE H3 NONE O3 NONE Al3 NONE H4 NONE O4 NONE Si4 NONE H5 NONE O5 NONE Al5 NONE H6 NONE O6 NONE Al6 NONE H7 NONE O7 NONE Si7 NONE H8 NONE O8 NONE Al8 NONE H9 NONE O9 NONE Al9 NONE H10 NONE O10 NONE Si10 NONE H11 NONE O11 NONE Al11 NONE H12 NONE O12 No:N Al12 NONE H13 NONE O13 N=NE Si13 NONE H14 NONE O14 NONE Al14 NONE H15 NONE O15 NONE Al15 NONE H16 NONE O16 NONE Si16 NONE H17 NONE O17 NONE Al17 NONE H18 NONE O18 NONE Al18 NONE H19 NONE O19 NONE Si19 NONE H20 NONE O20 NONE Al20 NONE H21 NONE O21 NONE Al21 NONE H22 NONE O22 NONE Si22 NONE H23 NONE O23 NONE Al23 NoNe H24 NONE O24 NONE Al24 NONE HOH NONE OOH NONE %endblock species_constraints dos_smear : 0.1 eV kernel_cutoff : 1000.0 cutoff_energy : 1000 eV odd_psinc_grid : T xc_functional : B3LYP timings_level : 3 output_detail : VERBOSE check_atoms : T do_properties : T dx_format T cube_format F read_denskern : T read_tightbox_ngwfs : T write_denskern : T write_tightbox_ngwfs : T initial_dens_realspace : T # Construct initial density in real space from atomsolver density # problems with kernel degeneracy: diagonalise it if broken maxit_palser_mano = -1 maxit_pen : 0 minit_lnv : 8 maxit_lnv : 8 maxit_ngwf_cg : 20 lnv_check_trial_steps : T tHREADS_NUM_FFTBOXES 8 ! hfx_memory_limit 95000 ! przy populate swop OOM ! hfx_memory_limit 85000 ! po prodach ! hfx_memory_limit 75000 ! po prodach na 64 ! hfx_memory_limit 60000 ! takze oom na 64 ! hfx_memory_limit 50000 ! takze oom na 64 ! hfx_memory_limit 50000 ! takze oom na 128 ! hfx_memory_limit 40000 ! oom na 128 ! hfx_memory_limit 35000 ! oom na 128 w drugim grad hfx_memory_limit 32000 hfx_memory_weights 1 0 0 %block swri for_hfx 3 12 V 12 12 RE2 %endblock swri hfx_use_ri for_hfx hfx_max_l 3 hfx_max_q 12 hfx_metric ELECTROSTATIC hfx_cutoff 20.0 bohr %block species_swri-for_hfx H2 O2 Al2 H3 O3 Al3 H4 O4 Si4 H5 O5 Al5 H6 O6 Al6 H7 O7 Si7 H8 O8 Al8 H9 O9 Al9 H10 O10 Si10 H11 O11 Al11 H12 O12 Al12 H13 O13 Si13 H14 O14 Al14 H15 O15 Al15 H16 O16 Si16 H17 O17 Al17 H18 O18 Al18 H19 O19 Si19 H20 O20 Al20 H21 O21 Al21 H22 O22 Si22 H23 O23 Al23 H24 O24 Al24 HOH OOH %endblock species_swri-for_hfx %block positions_abs Al2 89.96156402 49.81122736 62.56876970 O2 92.92087542 49.47107662 65.41280780 H2 92.07238831 48.22763671 66.46727508 H2 94.38352359 48.67739157 64.65313782 O2 92.50135618 50.76742887 60.40125362 H2 92.82638911 49.48619443 59.14458562 Al2 89.96345374 57.94460941 57.80287994 O2 92.91709597 59.06899656 60.44849677 H2 92.06104995 58.52475539 61.98106481 H2 94.38730304 58.00697038 60.20472208 O2 92.50135618 57.68382718 55.45017068 H2 92.81694048 55.94527897 54.99663636 Al2 89.96912292 62.60467450 49.61658555 O2 92.93221378 64.89313306 51.34946458 H2 92.06293968 65.19737900 52.94061413 H2 94.38730304 63.83488633 51.68772559 O2 92.50324591 61.19682839 47.70607224 H2 92.81883020 59.46583909 48.18039355 Al2 89.96156402 40.18874097 27.43119863 O2 92.92087542 40.52889171 24.58716053 H2 92.07238831 41.77233162 23.53269325 H2 94.38352359 41.32257676 25.34683051 O2 92.50135618 39.23253946 29.59871471 H2 92.82638911 40.51377390 30.85538271 Al2 89.96345374 32.05535892 32.19708839 O2 92.91709597 30.93097176 29.55147156 H2 92.06104995 31.47521294 28.01890352 H2 94.38730304 31.99299795 29.79524625 O2 92.50135618 32.31614115 34.54979765 H2 92.81694048 34.05468936 35.00333197 Al2 89.96912292 27.39529383 40.38338278 O2 92.93221378 25.10683527 38.65050375 H2 92.06293968 24.80258933 37.05935420 H2 94.38730304 26.16508200 38.31224274 O2 92.50324591 28.80313994 42.29389608 H2 92.81883020 30.53412924 41.81957478 Al2 89.96156402 62.56876970 40.18874097 O2 92.92087542 65.41280780 40.52889171 H2 92.07238831 66.46727508 41.77233162 H2 94.38352359 64.65313782 41.32257676 O2 92.50135618 60.40125362 39.23253946 H2 92.82638911 59.14458562 40.51377390 Al2 89.96345374 57.80287994 32.05535892 O2 92.91709597 60.44849677 30.93097176 H2 92.06104995 61.98106481 31.47521294 H2 94.38730304 60.20472208 31.99299795 O2 92.50135618 55.45017068 32.31614115 H2 92.81694048 54.99663636 34.05468936 Al2 89.96912292 49.61658555 27.39529383 O2 92.93221378 51.34946458 25.10683527 H2 92.06293968 52.94061413 24.80258933 H2 94.38730304 51.68772559 26.16508200 O2 92.50324591 47.70607224 28.80313994 H2 92.81883020 48.18039355 30.53412924 Al2 89.96156402 27.43119863 49.81122736 O2 92.92087542 24.58716053 49.47107662 H2 92.07238831 23.53269325 48.22763671 H2 94.38352359 25.34683051 48.67739157 O2 92.50135618 29.59871471 50.76742887 H2 92.82638911 30.85538271 49.48619443 Al2 89.96345374 32.19708839 57.94460941 O2 92.91709597 29.55147156 59.06899656 H2 92.06104995 28.01890352 58.52475539 H2 94.38730304 29.79524625 58.00697038 O2 92.50135618 34.54979765 57.68382718 H2 92.81694048 35.00333197 55.94527897 Al2 89.96912292 40.38338278 62.60467450 O2 92.93221378 38.65050375 64.89502279 H2 92.06293968 37.05935420 65.19737900 H2 94.38730304 38.31224274 63.83488633 O2 92.50324591 42.29389608 61.19682839 H2 92.81883020 41.81957478 59.46583909 Al3 87.29704991 45.07368349 63.63646506 O3 89.84440098 46.44373507 61.59934010 H3 91.14264296 45.12848555 61.20060785 O3 88.21545690 48.15960656 65.40335917 H3 87.02114987 49.02321148 66.46538535 O3 89.50236052 42.68884888 65.34855710 H3 91.01225185 43.22364143 66.20271340 Al3 87.29327046 54.38625476 61.10045235 O3 89.83873181 54.54310205 58.64947732 H3 91.13886351 53.20895527 58.97262052 O3 89.48724271 53.18060937 63.78764317 H3 90.99146486 54.07067047 64.27897201 O3 88.21356718 57.94271968 61.08155509 H3 87.01737042 59.22395412 61.56154557 Al3 87.29327046 61.17415168 54.24830474 O3 89.84062153 60.08377959 52.04677359 H3 91.13886351 59.08600410 52.99541619 O3 89.49102216 61.47083871 57.17171135 H3 90.99335458 62.49129092 57.14336545 O3 88.22301581 64.24495694 52.46062365 H3 87.02870878 65.59611125 52.22629759 Al3 87.29704991 44.92628484 26.36350327 O3 89.84440098 43.55623326 28.40062823 H3 91.14264296 44.87148278 28.79936048 O3 88.21545690 41.84036177 24.59660916 H3 87.02114987 40.97675684 23.53458298 O3 89.50236052 47.31111945 24.65141123 H3 91.01225185 46.77632690 23.79725493 Al3 87.29327046 35.61371357 28.89951598 O3 89.83873181 35.45686628 31.35049101 H3 91.13886351 36.79101306 31.02734781 O3 89.48724271 36.81935896 26.21232516 H3 90.99146486 35.92929786 25.72099632 O3 88.21356718 32.05724865 28.91841324 H3 87.01737042 30.77601421 28.43842276 Al3 87.29327046 28.82581665 35.75166359 O3 89.84062153 29.91618873 37.95319474 H3 91.13886351 30.91396423 37.00455213 O3 89.49102216 28.52912962 32.82825698 H3 90.99335458 27.50867741 32.85660288 O3 88.22301581 25.75501139 37.53934468 H3 87.02870878 24.40385708 37.77367074 Al3 87.29704991 63.63646506 44.92628484 O3 89.50236052 65.34855710 47.31111945 H3 91.01225185 66.20271340 46.77632690 O3 89.84440098 61.59934010 43.55623326 H3 91.14264296 61.20060785 44.87148278 O3 88.21545690 65.40335917 41.84036177 H3 87.02114987 66.46538535 40.97675684 Al3 87.29327046 61.10045235 35.61371357 O3 89.83873181 58.64947732 35.45686628 H3 91.13886351 58.97262052 36.79101306 O3 89.48724271 63.78764317 36.81935896 H3 90.99146486 64.27897201 35.92929786 O3 88.21356718 61.08155509 32.05724865 H3 87.01737042 61.56154557 30.77601421 Al3 87.29327046 54.24830474 28.82581665 O3 89.84062153 52.04677359 29.91618873 H3 91.13886351 52.99541619 30.91396423 O3 89.49102216 57.17171135 28.52912962 H3 90.99335458 57.14336545 27.50867741 O3 88.22301581 52.46062365 25.75501139 H3 87.02870878 52.22629759 24.40385708 Al3 87.29704991 26.36350327 45.07368349 O3 89.50236052 24.65141123 42.68884888 H3 91.01225185 23.79725493 43.22364143 O3 89.84440098 28.40062823 46.44373507 H3 91.14264296 28.79936048 45.12848555 O3 88.21545690 24.59660916 48.15960656 H3 87.02114987 23.53458298 49.02321148 Al3 87.29327046 28.89951598 54.38625476 O3 89.83873181 31.35238073 54.54310205 H3 91.13886351 31.02734781 53.20895527 O3 89.48724271 26.21232516 53.18060937 H3 90.99146486 25.72099632 54.07067047 O3 88.21356718 28.91841324 57.94271968 H3 87.01737042 28.43842276 59.22395412 Al3 87.29327046 35.75166359 61.17415168 O3 89.84062153 37.95319474 60.08377959 H3 91.13886351 37.00455213 59.08600410 O3 89.49102216 32.82825698 61.47083871 H3 90.99335458 32.85660288 62.49129092 O3 88.22301581 37.53934468 64.24495694 H3 87.02870878 37.77367074 65.59611125 Si4 84.40765838 49.15927178 60.08755905 O4 84.39254057 48.54322100 57.03565105 H4 84.32828988 46.76120909 56.61046263 O4 86.95311973 50.77876723 60.84533930 Si4 84.40576866 56.13992078 55.97929404 O4 84.38309194 54.08011910 53.64548205 H4 84.33395906 52.32456335 54.17082596 O4 86.95123000 57.92193269 55.82622621 Si4 84.40576866 60.14425084 48.93628407 O4 84.37931249 57.19438806 47.94039831 H4 84.32451042 55.93205089 49.26887591 O4 86.95311973 61.60878873 47.91583187 Si4 84.40765838 40.84069655 29.91240928 O4 84.39254057 41.45674733 32.96431728 H4 84.32828988 43.23875924 33.38950570 O4 86.95311973 39.22120110 29.15462903 Si4 84.40576866 33.86004755 34.02067429 O4 84.38309194 35.91984923 36.35448628 H4 84.33395906 37.67540498 35.82914237 O4 86.95123000 32.07803564 34.17374212 Si4 84.40576866 29.85571749 41.06368425 O4 84.37931249 32.80558027 42.05957002 H4 84.32451042 34.06791744 40.73109242 O4 86.95311973 28.39117960 42.08413646 Si4 84.40765838 60.08755905 40.84069655 O4 84.39254057 57.03565105 41.45674733 H4 84.32828988 56.61046263 43.23875924 O4 86.95311973 60.84533930 39.22120110 Si4 84.40576866 55.97929404 33.86004755 O4 84.38309194 53.64548205 35.91984923 H4 84.33395906 54.17082596 37.67540498 O4 86.95123000 55.82622621 32.07803564 Si4 84.40576866 48.93628407 29.85571749 O4 84.37931249 47.94039831 32.80558027 H4 84.32451042 49.26887591 34.06791744 O4 86.95311973 47.91583187 28.39117960 Si4 84.40765838 29.91240928 49.15927178 O4 84.39254057 32.96431728 48.54322100 H4 84.32828988 33.38950570 46.76120909 O4 86.95311973 29.15462903 50.77876723 Si4 84.40576866 34.02067429 56.13992078 O4 84.38309194 36.35448628 54.08011910 H4 84.33395906 35.82914237 52.32456335 O4 86.95123000 34.17374212 57.92193269 Si4 84.40576866 41.06368425 60.14425084 O4 86.95311973 42.08413646 61.60878873 O4 84.37931249 42.05957002 57.19438806 H4 84.32451042 40.73109242 55.93205089 Al5 81.73558538 45.10202939 63.73095138 O5 84.43600428 46.55711865 61.78831273 O5 84.59474129 44.43117654 65.82854759 H5 84.58151320 42.97986674 66.91325049 Al5 81.73558538 54.45239518 61.16659277 O5 84.59096183 54.92860621 63.31899104 H5 84.58529266 54.21239994 64.98383992 O5 84.43411455 54.73774386 58.75341227 Al5 81.73558538 61.26863799 54.27287118 O5 84.59285156 62.75585260 55.89992554 H5 84.58907211 62.97128140 57.69894499 O5 84.43411455 60.31432621 52.03921468 Al5 81.73558538 44.89793894 26.26901695 O5 84.43600428 43.44284968 28.21165560 O5 84.59474129 45.56879178 24.17142074 H5 84.58151320 47.02010159 23.08671784 Al5 81.73558538 35.54757315 28.83337556 O5 84.59096183 35.07136212 26.68097729 H5 84.58529266 35.78756839 25.01612840 O5 84.43411455 35.26222447 31.24655606 Al5 81.73558538 28.73322006 35.72709715 O5 84.59285156 27.24411573 34.10004279 H5 84.58907211 27.02868693 32.30102334 O5 84.43411455 29.68564212 37.96075365 Al5 81.73558538 63.73095138 44.89793894 O5 84.59474129 65.82854759 45.56879178 H5 84.58151320 66.91325049 47.02010159 O5 84.43600428 61.78831273 43.44284968 Al5 81.73558538 61.16659277 35.54757315 O5 84.59096183 63.31899104 35.07136212 H5 84.58529266 64.98383992 35.78756839 O5 84.43411455 58.75341227 35.26222447 Al5 81.73558538 54.27287118 28.73133034 O5 84.59285156 55.89992554 27.24411573 H5 84.58907211 57.69894499 27.02868693 O5 84.43411455 52.03921468 29.68564212 Al5 81.73558538 26.26901695 45.10202939 O5 84.59474129 24.17142074 44.43117654 H5 84.58151320 23.08671784 42.97986674 O5 84.43600428 28.21165560 46.55711865 Al5 81.73558538 28.83337556 54.45239518 O5 84.59096183 26.68097729 54.92860621 H5 84.58529266 25.01612840 54.21239994 O5 84.43411455 31.24655606 54.73774386 Al5 81.73558538 35.72709715 61.26674827 O5 84.59285156 34.10004279 62.75585260 H5 84.58907211 32.30102334 62.97128140 O5 84.43411455 37.96075365 60.31432621 Al6 79.10886580 49.93972875 63.05064991 O6 81.87542512 50.81656176 60.86801601 O6 81.06284281 48.16338601 65.50540439 H6 82.42722521 48.91360736 66.43326001 O6 79.81751317 53.36013337 63.98417470 H6 78.56840408 54.35223969 64.84211045 Al6 79.10886580 58.29987796 58.16003821 O6 81.87542512 57.96917585 55.82811594 O6 81.06284281 57.98996284 61.17226195 H6 82.42533548 59.10679109 61.59934010 O6 79.82129262 61.72784149 57.26241821 H6 78.57029380 63.01474511 57.50619290 Al6 79.10697607 63.09978279 49.74697666 O6 81.87542512 61.65414216 47.89315515 O6 81.06284281 64.33377407 52.51353598 H6 82.43100466 65.50729411 52.32078390 O6 79.81751317 65.62256742 47.25631738 H6 78.56084517 66.85466897 46.82545978 Al6 79.10886580 40.06023958 26.94931842 O6 81.87542512 39.18340657 29.13195231 O6 81.06284281 41.83658232 24.49456394 H6 82.42722521 41.08636097 23.56670832 O6 79.81751317 36.63983496 26.01579362 H6 78.56840408 35.64772864 25.15785788 Al6 79.10886580 31.70009037 31.84181985 O6 81.87542512 32.03079248 34.17185239 O6 81.06284281 32.01000549 28.82770638 H6 82.42533548 30.89317724 28.40062823 O6 79.82129262 28.27212684 32.73755012 H6 78.57029380 26.98522322 32.49377543 Al6 79.10697607 26.90018554 40.25299167 O6 81.87542512 28.34582617 42.10681318 O6 81.06284281 25.66619426 37.48643234 H6 82.43100466 24.49267422 37.67918443 O6 79.81751317 24.37740091 42.74365095 H6 78.56084517 23.14529935 43.17450855 Al6 79.10886580 63.05064991 40.06023958 O6 81.87542512 60.86801601 39.18340657 O6 81.06284281 65.50540439 41.83658232 H6 82.42722521 66.43326001 41.08636097 O6 79.81751317 63.98417470 36.63983496 H6 78.56840408 64.84211045 35.64772864 Al6 79.10886580 58.15814848 31.70009037 O6 81.87542512 55.82811594 32.03079248 O6 81.06284281 61.17226195 32.01000549 H6 82.42533548 61.59934010 30.89317724 O6 79.82129262 57.26241821 28.27212684 H6 78.57029380 57.50619290 26.98522322 Al6 79.10697607 49.74697666 26.90018554 O6 81.87542512 47.89315515 28.34582617 O6 81.06284281 52.51353598 25.66619426 H6 82.43100466 52.32078390 24.49267422 O6 79.81751317 47.25631738 24.37740091 H6 78.56084517 46.82545978 23.14529935 Al6 79.10886580 26.94931842 49.93972875 O6 81.87542512 29.13195231 50.81656176 O6 81.06284281 24.49456394 48.16338601 H6 82.42722521 23.56670832 48.91360736 O6 79.81751317 26.01579362 53.36013337 H6 78.56840408 25.15785788 54.35223969 Al6 79.10886580 31.84181985 58.29987796 O6 81.87542512 34.17185239 57.96917585 O6 81.06284281 28.82770638 57.98996284 H6 82.42533548 28.40062823 59.10679109 O6 79.82129262 32.73755012 61.72784149 H6 78.57029380 32.49377543 63.01474511 Al6 79.10697607 40.25299167 63.09978279 O6 81.87542512 42.10681318 61.65414216 O6 81.06284281 37.48643234 64.33377407 H6 82.43100466 37.67918443 65.50729411 O6 79.81751317 42.74365095 65.62256742 H6 78.56084517 43.17450855 66.85466897 Si7 76.35931402 52.95195249 58.48318141 O7 76.39521882 51.59890845 55.68260701 H7 76.37254210 49.76398420 55.72040154 O7 78.90855481 54.73207468 58.84600886 Si7 76.36120374 58.62491088 52.69494971 O7 76.40844690 56.04732419 50.95073232 H7 76.37632155 54.47885135 51.90126466 O7 78.90855481 60.35023100 52.12047291 Si7 76.35931402 45.14927254 60.65447694 O7 78.90666509 46.50798576 61.86579151 O7 76.40466745 45.37792943 57.55154634 H7 76.37821128 43.77355179 56.66337497 Si7 76.35931402 44.85069579 29.34549139 O7 76.40466745 44.62203890 32.44842199 H7 76.37821128 46.22641654 33.33659336 O7 78.90666509 43.49198257 28.13417682 Si7 76.35931402 37.04801584 31.51678692 O7 76.39521882 38.40105988 34.31736132 H7 76.37254210 40.23598413 34.27956679 O7 78.90855481 35.26789365 31.15395947 Si7 76.36120374 31.37505745 37.30501862 O7 76.40844690 33.95264414 39.04923600 H7 76.37632155 35.52111698 38.09870367 O7 78.90855481 29.64973732 37.87949542 Si7 76.35931402 60.65447694 44.85069579 O7 76.40466745 57.55154634 44.62203890 H7 76.37821128 56.66337497 46.22641654 O7 78.90666509 61.86579151 43.49198257 Si7 76.35931402 58.48318141 37.04801584 O7 76.39521882 55.68260701 38.40105988 H7 76.37254210 55.72040154 40.23598413 O7 78.90855481 58.84600886 35.26789365 Si7 76.36120374 52.69494971 31.37505745 O7 76.40844690 50.95073232 33.95264414 H7 76.37632155 51.90126466 35.52111698 O7 78.90855481 52.12047291 29.64973732 Si7 76.35931402 29.34549139 45.14927254 O7 76.40466745 32.44842199 45.37792943 H7 76.37821128 33.33659336 43.77355179 O7 78.90666509 28.13417682 46.50798576 Si7 76.35931402 31.51678692 52.95195249 O7 76.39521882 34.31736132 51.59890845 H7 76.37254210 34.27956679 49.76398420 O7 78.90855481 31.15395947 54.73207468 Si7 76.36120374 37.30501862 58.62491088 O7 76.40844690 39.04923600 56.04732419 H7 76.37632155 38.09870367 54.47885135 O7 78.90855481 37.87949542 60.35023100 Al8 73.56818825 49.93216984 62.99773757 O8 76.32907839 49.84902188 65.25029133 H8 76.31396058 48.67928130 66.63546072 O8 76.34986538 50.83734875 60.76597079 Al8 73.57007798 58.26586288 58.11657450 O8 76.33285785 59.32033016 60.11023576 H8 76.31585031 59.00285614 61.89413740 O8 76.35175511 57.93894023 55.73173990 Al8 73.56818825 63.04498073 49.72996913 O8 76.32907839 64.95549403 50.92994533 H8 76.31585031 65.56965508 52.63447847 O8 76.34797566 61.57477366 47.82323528 Al8 73.56818825 40.06779849 27.00412049 O8 76.32907839 40.15094645 24.74967699 H8 76.31396058 41.32068703 23.36450761 O8 76.34986538 39.16261958 29.23399754 Al8 73.57007798 31.73410545 31.88339383 O8 76.33285785 30.67963816 29.88973257 H8 76.31585031 30.99711219 28.10583093 O8 76.35175511 32.06102810 34.26822843 Al8 73.56818825 26.95498760 40.26999920 O8 76.32907839 25.04447430 39.07002299 H8 76.31585031 24.43031325 37.36548986 O8 76.34797566 28.42519467 42.17673305 Al8 73.56818825 62.99584784 40.06779849 O8 76.32907839 65.25029133 40.15094645 H8 76.31396058 66.63546072 41.32068703 O8 76.34986538 60.76597079 39.16261958 Al8 73.57007798 58.11657450 31.73410545 O8 76.33285785 60.11023576 30.67963816 H8 76.31585031 61.89413740 30.99711219 O8 76.35175511 55.73173990 32.06102810 Al8 73.56818825 49.72996913 26.95498760 O8 76.32907839 50.92994533 25.04447430 H8 76.31585031 52.63447847 24.43031325 O8 76.34797566 47.82323528 28.42519467 Al8 73.56818825 27.00412049 49.93216984 O8 76.32907839 24.74967699 49.84902188 H8 76.31396058 23.36450761 48.67928130 O8 76.34986538 29.23399754 50.83734875 Al8 73.57007798 31.88339383 58.26586288 O8 76.33285785 29.88973257 59.32033016 H8 76.31585031 28.10583093 59.00285614 O8 76.35175511 34.26822843 57.93894023 Al8 73.56818825 40.26999920 63.04498073 O8 76.32907839 39.07002299 64.95549403 H8 76.31585031 37.36548986 65.56965508 O8 76.34797566 42.17673305 61.57477366 Al9 70.94902758 45.10013966 63.64213424 O9 73.77416842 46.50609604 61.79020246 O9 71.61988042 48.15204765 65.42225643 H9 70.32163845 48.87203338 66.45971617 O9 72.88221760 42.75498930 65.54886809 H9 74.21258492 43.21041335 66.69026279 Al9 70.95280703 54.41460066 61.09667290 O9 73.77794787 54.69994933 58.79309652 O9 72.89166623 53.34123611 63.91425483 H9 74.21825410 54.30877598 64.67581454 O9 71.62177015 57.94649913 61.10423180 H9 70.32541790 59.09356301 61.63713462 Al9 70.95091731 61.19115921 54.23318693 O9 73.77605815 60.28598031 52.08834756 O9 72.88977650 61.67303942 57.20950587 H9 74.21825410 62.89191290 57.37958124 O9 71.62177015 64.25818502 52.48330036 H9 70.32352817 65.51485302 52.37180651 Al9 70.94902758 44.89982867 26.35783409 O9 73.77416842 43.49387229 28.20976587 O9 71.61988042 41.84792067 24.57771190 H9 70.32163845 41.12793495 23.54025215 O9 72.88221760 47.24497902 24.45110024 H9 74.21258492 46.78955498 23.30970554 Al9 70.95280703 35.58536767 28.90329543 O9 73.77794787 35.30001900 31.20687181 O9 72.89166623 36.65873222 26.08571350 H9 74.21825410 35.69119235 25.32415379 O9 71.62177015 32.05346919 28.89573653 H9 70.32541790 30.90640532 28.36283370 Al9 70.95091731 28.80880911 35.76678140 O9 73.77605815 29.71398802 37.91162076 O9 72.88977650 28.32692890 32.79046246 H9 74.21825410 27.10805543 32.62038709 O9 71.62177015 25.74178331 37.51666797 H9 70.32352817 24.48511531 37.62816182 Al9 70.94902758 63.64213424 44.89982867 O9 72.88221760 65.54886809 47.24497902 H9 74.21258492 66.69026279 46.78955498 O9 73.77416842 61.79020246 43.49387229 O9 71.61988042 65.42225643 41.84792067 H9 70.32163845 66.45971617 41.12793495 Al9 70.95280703 61.09667290 35.58536767 O9 73.77794787 58.79309652 35.30001900 O9 72.89166623 63.91425483 36.65873222 H9 74.21825410 64.67581454 35.69119235 O9 71.62177015 61.10423180 32.05346919 H9 70.32541790 61.63713462 30.90640532 Al9 70.95091731 54.23318693 28.80880911 O9 73.77605815 52.08834756 29.71398802 O9 72.88977650 57.20950587 28.32692890 H9 74.21825410 57.37958124 27.10805543 O9 71.62177015 52.48330036 25.74178331 H9 70.32352817 52.37180651 24.48511531 Al9 70.94902758 26.35783409 45.10013966 O9 72.88221760 24.45110024 42.75498930 H9 74.21258492 23.30970554 43.21041335 O9 73.77416842 28.20976587 46.50609604 O9 71.61988042 24.57771190 48.15204765 H9 70.32163845 23.54025215 48.87203338 Al9 70.95280703 28.90329543 54.41460066 O9 73.77794787 31.20687181 54.69994933 O9 72.89166623 26.08571350 53.34123611 H9 74.21825410 25.32415379 54.30877598 O9 71.62177015 28.89573653 57.94649913 H9 70.32541790 28.36283370 59.09356301 Al9 70.95091731 35.76678140 61.19115921 O9 73.77605815 37.91162076 60.28598031 O9 72.88977650 32.79046246 61.67303942 H9 74.21825410 32.62038709 62.89191290 O9 71.62177015 37.51666797 64.25818502 H9 70.32352817 37.62816182 65.51485302 Si10 68.18057853 49.18950740 60.04031589 O10 68.16924017 48.60936142 56.98273872 H10 68.17490935 46.82923924 56.54432221 O10 70.75438577 50.79388504 60.81888313 Si10 68.18057853 56.13614133 55.93205089 O10 68.16924017 54.09901636 53.58123135 H10 68.17112990 52.33779144 54.09523691 O10 70.75438577 57.91626351 55.79788032 Si10 68.18246826 60.10456658 48.89471010 O10 68.18246826 57.16604217 47.87425789 H10 68.17679908 55.89614609 49.19706631 O10 70.75438577 61.58800174 47.89126542 Si10 68.18057853 40.81046093 29.95965244 O10 68.16924017 41.39060691 33.01722961 H10 68.17490935 43.17072909 33.45564612 O10 70.75438577 39.20608329 29.18108520 Si10 68.18057853 33.86382700 34.06791744 O10 68.16924017 35.90095197 36.41873698 H10 68.17112990 37.66217689 35.90473142 O10 70.75438577 32.08370482 34.20208801 Si10 68.18246826 29.89540174 41.10525823 O10 68.18246826 32.83392616 42.12571044 H10 68.17679908 34.10382224 40.80290202 O10 70.75438577 28.41196659 42.10870291 Si10 68.18057853 60.04031589 40.81046093 O10 68.16924017 56.98273872 41.39060691 H10 68.17490935 56.54432221 43.17072909 O10 70.75438577 60.81888313 39.20608329 Si10 68.18057853 55.93205089 33.86382700 O10 68.16924017 53.57934163 35.90095197 H10 68.17112990 54.09523691 37.66217689 O10 70.75438577 55.79788032 32.08370482 Si10 68.18246826 48.89471010 29.89540174 O10 68.18246826 47.87425789 32.83392616 H10 68.17679908 49.19706631 34.10382224 O10 70.75438577 47.89126542 28.41196659 Si10 68.17868881 29.95965244 49.18950740 O10 68.16924017 33.01722961 48.60936142 H10 68.17490935 33.45564612 46.82923924 O10 70.75438577 29.18108520 50.79388504 Si10 68.18057853 34.06791744 56.13614133 O10 68.16924017 36.41873698 54.09901636 H10 68.17112990 35.90473142 52.33779144 O10 70.75438577 34.20208801 57.91626351 Si10 68.18246826 41.10525823 60.10456658 O10 70.75438577 42.10870291 61.58800174 O10 68.18246826 42.12571044 57.16604217 H10 68.17679908 40.80290202 55.89614609 Al11 65.40835003 45.09636021 63.63835479 O11 68.18057853 46.55144947 61.69004696 O11 68.17868881 44.42550737 65.76240717 H11 68.17868881 42.92884413 66.78474910 Al11 65.41401921 54.41460066 61.10990098 O11 68.18624771 54.89648087 63.27930679 H11 68.19002716 54.10846499 64.91014060 O11 68.18246826 54.68672124 58.68538212 Al11 65.41023976 61.18926949 54.24074584 O11 68.18246826 62.68971218 55.88102827 H11 68.18246826 62.82199302 57.68949636 O11 68.18246826 60.22739879 52.00330988 Al11 65.40835003 44.90360812 26.36161354 O11 68.18057853 43.44851886 28.30992137 O11 68.17868881 45.57446096 24.23756116 H11 68.17868881 47.07112420 23.21521923 Al11 65.41401921 35.58536767 28.89006735 O11 68.18624771 35.10348746 26.72066154 H11 68.19002716 35.89150334 25.08982773 O11 68.18246826 35.31324708 31.31458621 Al11 65.41023976 28.81069884 35.75922249 O11 68.18246826 27.31025615 34.11894005 H11 68.18246826 27.17797531 32.31047197 O11 68.18246826 29.77256953 37.99665845 Al11 65.40835003 63.63835479 44.90360812 O11 68.17868881 65.76240717 45.57446096 H11 68.17868881 66.78474910 47.07112420 O11 68.18057853 61.69004696 43.44851886 Al11 65.41401921 61.10990098 35.58536767 O11 68.18624771 63.27930679 35.10348746 H11 68.19002716 64.91014060 35.89150334 O11 68.18246826 58.68538212 35.31324708 Al11 65.41023976 54.24074584 28.81069884 O11 68.18246826 55.88102827 27.31025615 H11 68.18246826 57.68949636 27.17797531 O11 68.18246826 52.00330988 29.77256953 Al11 65.40835003 26.36161354 45.09636021 O11 68.17868881 24.23756116 44.42550737 H11 68.17868881 23.21521923 42.92884413 O11 68.18057853 28.30992137 46.55144947 Al11 65.41401921 28.89006735 54.41460066 O11 68.18624771 26.72066154 54.89648087 H11 68.19002716 25.08982773 54.10846499 O11 68.18246826 31.31458621 54.68672124 Al11 65.41023976 35.75922249 61.18926949 O11 68.18246826 34.11894005 62.68971218 H11 68.18246826 32.31047197 62.82199302 O11 68.18246826 37.99665845 60.22739879 Al12 62.79485854 49.92461094 62.99584784 O12 65.61055075 50.79577477 60.82833176 O12 64.73560746 48.14259902 65.42414616 H12 66.03573917 48.86258475 66.45593672 O12 63.47516001 53.32989775 63.92559319 H12 62.17880776 54.29743762 64.74195496 Al12 62.79485854 58.26208343 58.12980259 O12 65.61055075 57.92193269 55.80921867 O12 64.74505610 57.94649913 61.12123934 H12 66.04329807 59.09356301 61.64658326 O12 63.47327029 61.66925997 57.22273396 H12 62.17502831 62.91458961 57.43627303 Al12 62.79107909 63.02230401 49.73374858 O12 65.61055075 61.58422229 47.89315515 O12 64.73560746 64.25062612 52.48896954 H12 66.04140835 65.49784548 52.35479897 O12 63.47138056 65.53375028 47.25442766 H12 62.16746940 66.71293950 46.82168033 Al12 62.79485854 40.07535739 27.00412049 O12 65.61055075 39.20419356 29.17163657 O12 64.73560746 41.85736931 24.57582217 H12 66.03573917 41.13738358 23.54403161 O12 63.47516001 36.67007058 26.07437514 H12 62.17880776 35.70253070 25.25801337 Al12 62.79485854 31.73788490 31.87016574 O12 65.61055075 32.07803564 34.19074965 O12 64.74505610 32.05346919 28.87872899 H12 66.04329807 30.90640532 28.35338507 O12 63.47327029 28.33070836 32.77723437 H12 62.17502831 27.08537872 32.56369530 Al12 62.79107909 26.97766432 40.26621975 O12 65.61055075 28.41574604 42.10681318 O12 64.73560746 25.74934221 37.51099879 H12 66.04140835 24.50212285 37.64516935 O12 63.47138056 24.46621805 42.74554067 H12 62.16746940 23.28702883 43.17828800 Al12 62.79485854 62.99584784 40.07535739 O12 65.61055075 60.82833176 39.20419356 O12 64.73560746 65.42414616 41.85736931 H12 66.03573917 66.45593672 41.13738358 O12 63.47516001 63.92559319 36.67007058 H12 62.17880776 64.74195496 35.70253070 Al12 62.79485854 58.12980259 31.73788490 O12 65.61055075 55.80921867 32.07803564 O12 64.74505610 61.12123934 32.05346919 H12 66.04329807 61.64658326 30.90640532 O12 63.47327029 57.22273396 28.33070836 H12 62.17502831 57.43627303 27.08537872 Al12 62.79107909 49.73374858 26.97766432 O12 65.61055075 47.89315515 28.41574604 O12 64.73560746 52.48707982 25.74934221 H12 66.04140835 52.35479897 24.50212285 O12 63.47138056 47.25442766 24.46621805 H12 62.16746940 46.82168033 23.28702883 Al12 62.79485854 27.00412049 49.92461094 O12 65.61055075 29.17163657 50.79577477 O12 64.73560746 24.57582217 48.14259902 H12 66.03573917 23.54403161 48.86258475 O12 63.47516001 26.07437514 53.32989775 H12 62.17880776 25.25801337 54.29743762 Al12 62.79485854 31.87016574 58.26208343 O12 65.61055075 34.19074965 57.92193269 O12 64.74505610 28.87872899 57.94649913 H12 66.04329807 28.35338507 59.09356301 O12 63.47327029 32.77723437 61.66925997 H12 62.17502831 32.56369530 62.91458961 Al12 62.79107909 40.26621975 63.02230401 O12 65.61055075 42.10681318 61.58422229 O12 64.73560746 37.51288851 64.25062612 H12 66.04140835 37.64516935 65.49784548 O12 63.47138056 42.74554067 65.53375028 H12 62.16746940 43.17828800 66.71293950 Si13 60.03018894 52.94061413 58.46428414 O13 57.45827143 54.69428015 58.79687598 O13 60.02640949 50.82223093 60.73951463 O13 60.03585812 51.57812146 55.65993030 H13 60.02829922 49.74130748 55.70906318 O13 62.59643728 54.69805960 58.80065543 Si13 60.02263004 58.57955745 52.69494971 O13 57.45638171 60.26708305 52.09401674 O13 60.02451977 57.90492516 55.72796044 O13 60.01885059 55.98874267 50.96396041 H13 60.02829922 54.42782874 51.93150028 O13 62.59076810 60.26708305 52.09590647 Si13 60.02263004 45.15305200 60.59967488 O13 57.45449198 46.50609604 61.77508465 O13 62.59265782 46.50420631 61.77319492 O13 60.01885059 45.38170888 57.49296482 H13 60.02074031 43.77166206 56.61046263 O13 60.02263004 42.18051251 61.51619214 Si13 60.02263004 44.84691633 29.40029345 O13 57.45449198 43.49387229 28.22488368 O13 60.01885059 44.61825945 32.50700351 H13 60.02074031 46.22830627 33.38950570 O13 62.59265782 43.49576202 28.22677341 O13 60.02263004 47.81945582 28.48377619 Si13 60.03018894 37.05935420 31.53568418 O13 57.45827143 35.30568818 31.20309235 O13 60.02640949 39.17773739 29.26045370 O13 60.03585812 38.42184687 34.34003803 H13 60.02829922 40.25866085 34.29090515 O13 62.59643728 35.30190873 31.19931290 Si13 60.02263004 31.42041088 37.30501862 O13 57.45638171 29.73288528 37.90595159 O13 60.02451977 32.09504317 34.27200789 O13 60.01885059 34.01122565 39.03600792 H13 60.02829922 35.57213959 38.06846805 O13 62.59076810 29.73288528 37.90406186 Si13 60.02263004 60.59967488 44.84691633 O13 60.02263004 61.51619214 47.81945582 O13 57.45449198 61.77508465 43.49387229 O13 60.01885059 57.49296482 44.61825945 H13 60.02074031 56.61046263 46.22830627 O13 62.59265782 61.77319492 43.49576202 Si13 60.03018894 58.46428414 37.05935420 O13 57.45827143 58.79687598 35.30568818 O13 60.02640949 60.73951463 39.17773739 O13 60.03585812 55.65993030 38.42184687 H13 60.02829922 55.70906318 40.25866085 O13 62.59643728 58.80065543 35.30190873 Si13 60.02263004 52.69494971 31.42041088 O13 57.45638171 52.09401674 29.73288528 O13 60.02451977 55.72796044 32.09504317 O13 60.01885059 50.96396041 34.01122565 H13 60.02829922 51.93150028 35.57213959 O13 62.59076810 52.09590647 29.73288528 Si13 60.02263004 29.40029345 45.15305200 O13 60.02263004 28.48377619 42.18051251 O13 57.45449198 28.22488368 46.50609604 O13 60.01885059 32.50700351 45.38170888 H13 60.02074031 33.38950570 43.77166206 O13 62.59265782 28.22677341 46.50420631 Si13 60.03018894 31.53568418 52.94061413 O13 57.45827143 31.20309235 54.69428015 O13 60.02640949 29.26045370 50.82223093 O13 60.03585812 34.34003803 51.57812146 H13 60.02829922 34.29090515 49.74130748 O13 62.59643728 31.19931290 54.69805960 Si13 60.02263004 37.30501862 58.57955745 O13 57.45638171 37.90595159 60.26708305 O13 60.02451977 34.27200789 57.90492516 O13 60.01885059 39.03600792 55.98874267 H13 60.02829922 38.06846805 54.42782874 O13 62.59076810 37.90406186 60.26708305 Al14 57.25229126 49.92461094 62.99395812 O14 55.30776289 48.14637848 65.42225643 H14 53.99629283 48.87014365 66.43892919 O14 56.57576924 53.33178748 63.91992401 H14 57.87401122 54.30121708 64.72683715 O14 54.43659906 50.79577477 60.82455231 Al14 57.25229126 58.25830398 58.12602313 O14 55.30209371 57.94460941 61.11368044 H14 53.99440310 59.08600410 61.62957572 O14 56.57576924 61.66737025 57.22084423 H14 57.87590095 62.90892043 57.43060385 O14 54.43659906 57.91815324 55.80732895 Al14 57.25418099 63.02230401 49.73185885 O14 55.31154234 64.25062612 52.48707982 H14 54.00196201 65.49406603 52.35479897 O14 56.57576924 65.53186056 47.25253793 H14 57.87590095 66.71482923 46.82168033 O14 54.43659906 61.58233256 47.89315515 Al14 57.25229126 40.07535739 27.00601021 O14 55.30776289 41.85358985 24.57771190 H14 53.99629283 41.12982468 23.56103914 O14 56.57576924 36.66818085 26.08004432 H14 57.87401122 35.69875125 25.27313118 O14 54.43659906 39.20419356 29.17541602 Al14 57.25229126 31.74166435 31.87394519 O14 55.30209371 32.05535892 28.88628789 H14 53.99440310 30.91396423 28.37039261 O14 56.57576924 28.33259808 32.78101382 H14 57.87590095 27.09104790 32.56936448 O14 54.43659906 32.08181509 34.19263938 Al14 57.25418099 26.97766432 40.26810948 O14 55.31154234 25.74934221 37.51288851 H14 54.00196201 24.50590230 37.64516935 O14 56.57576924 24.46810777 42.74743040 H14 57.87590095 23.28513910 43.17828800 O14 54.43659906 28.41763577 42.10681318 Al14 57.25229126 62.99395812 40.07535739 O14 55.30776289 65.42225643 41.85358985 H14 53.99629283 66.43892919 41.12982468 O14 56.57576924 63.91992401 36.66818085 H14 57.87401122 64.72683715 35.69875125 O14 54.43659906 60.82455231 39.20419356 Al14 57.25229126 58.12602313 31.74166435 O14 55.30209371 61.11368044 32.05535892 H14 53.99440310 61.62957572 30.91396423 O14 56.57576924 57.21895450 28.33448781 H14 57.87590095 57.43060385 27.09104790 O14 54.43659906 55.80732895 32.08181509 Al14 57.25418099 49.73185885 26.97766432 O14 55.31154234 52.48707982 25.74934221 H14 54.00196201 52.35479897 24.50590230 O14 56.57576924 47.25253793 24.46810777 H14 57.87590095 46.82168033 23.28513910 O14 54.43659906 47.89315515 28.41763577 Al14 57.25229126 27.00601021 49.92461094 O14 55.30776289 24.57771190 48.14637848 H14 53.99629283 23.56103914 48.87014365 O14 56.57576924 26.08004432 53.33178748 H14 57.87401122 25.27313118 54.30121708 O14 54.43659906 29.17541602 50.79577477 Al14 57.25229126 31.87394519 58.25830398 O14 55.30209371 28.88628789 57.94460941 H14 53.99440310 28.37039261 59.08600410 O14 56.57576924 32.78101382 61.66737025 H14 57.87590095 32.56936448 62.90892043 O14 54.43659906 34.19263938 57.91815324 Al14 57.25418099 40.26810948 63.02230401 O14 56.57576924 42.74743040 65.53186056 H14 57.87590095 43.17828800 66.71482923 O14 54.43659906 42.10681318 61.58233256 O14 55.31154234 37.51288851 64.25062612 H14 54.00196201 37.64516935 65.49406603 Al15 54.63691005 45.09824993 63.63835479 O15 51.86468155 46.55144947 61.69004696 O15 51.86657127 44.42739709 65.76429689 H15 51.86657127 42.93262358 66.78852855 Al15 54.63313059 54.41271093 61.10423180 O15 51.86279182 54.89648087 63.27552734 H15 51.85901237 54.11224445 64.90825087 O15 51.86468155 54.68483152 58.68160267 Al15 54.63691005 61.18926949 54.23885611 O15 51.86657127 62.69349163 55.88102827 H15 51.86657127 62.82388275 57.68949636 O15 51.86657127 60.22550907 52.00330988 Al15 54.63691005 44.90171840 26.36161354 O15 51.86468155 43.44851886 28.30992137 O15 51.86657127 45.57257124 24.23567144 H15 51.86657127 47.06734475 23.21332950 Al15 54.63313059 35.58725740 28.89573653 O15 51.86279182 35.10348746 26.72444099 H15 51.85901237 35.88772388 25.09171746 O15 51.86468155 35.31513681 31.31836566 Al15 54.63691005 28.81069884 35.76111222 O15 51.86657127 27.30836642 34.11894005 H15 51.86657127 27.17608558 32.31047197 O15 51.86657127 29.77445926 37.99665845 Al15 54.63691005 63.63835479 44.90171840 O15 51.86657127 65.76429689 45.57257124 H15 51.86657127 66.78852855 47.06734475 O15 51.86468155 61.69004696 43.44851886 Al15 54.63313059 61.10423180 35.58725740 O15 51.86279182 63.27552734 35.10348746 H15 51.85901237 64.90825087 35.88772388 O15 51.86468155 58.68160267 35.31513681 Al15 54.63691005 54.23885611 28.81069884 O15 51.86657127 55.88102827 27.30836642 H15 51.86657127 57.68949636 27.17608558 O15 51.86657127 52.00330988 29.77445926 Al15 54.63691005 26.36161354 45.09824993 O15 51.86657127 24.23567144 44.42739709 H15 51.86657127 23.21332950 42.93262358 O15 51.86468155 28.30992137 46.55144947 Al15 54.63313059 28.89573653 54.41271093 O15 51.86279182 26.72444099 54.89648087 H15 51.85901237 25.09171746 54.11224445 O15 51.86468155 31.31836566 54.68483152 Al15 54.63691005 35.76111222 61.18926949 O15 51.86657127 34.11894005 62.69349163 H15 51.86657127 32.31047197 62.82388275 O15 51.86657127 37.99665845 60.22550907 Si16 51.86468155 49.18950740 60.03842616 O16 51.86657127 48.60936142 56.98273872 H16 51.86846100 46.82923924 56.54243248 O16 49.29276403 50.79577477 60.82077286 Si16 51.86468155 56.13614133 55.93016116 O16 51.86279182 54.10090609 53.57745190 H16 51.87035073 52.33968116 54.09145746 O16 49.29276403 57.92004297 55.79977004 Si16 51.86279182 60.10456658 48.89471010 O16 51.85523291 57.16604217 47.87425789 H16 51.86657127 55.89614609 49.19706631 O16 49.29465376 61.58989147 47.89126542 Si16 51.86468155 40.81046093 29.96154217 O16 51.86657127 41.39060691 33.01722961 H16 51.86846100 43.17072909 33.45753584 O16 49.29276403 39.20419356 29.17919547 Si16 51.86468155 33.86382700 34.06980717 O16 51.86279182 35.89906224 36.42251643 H16 51.87035073 37.66028716 35.90851087 O16 49.29276403 32.07992536 34.20019829 Si16 51.86279182 29.89540174 41.10525823 O16 51.85523291 32.83203644 42.12571044 H16 51.86657127 34.10382224 40.80290202 O16 49.29465376 28.41007686 42.10870291 Si16 51.86468155 60.03842616 40.81046093 O16 51.86657127 56.98273872 41.39060691 H16 51.86846100 56.54243248 43.17072909 O16 49.29276403 60.82077286 39.20419356 Si16 51.86468155 55.93016116 33.86382700 O16 51.86279182 53.57745190 35.89906224 H16 51.87035073 54.09145746 37.66028716 O16 49.29276403 55.79977004 32.07992536 Si16 51.86279182 48.89471010 29.89540174 O16 51.85523291 47.87425789 32.83203644 H16 51.86657127 49.19706631 34.10382224 O16 49.29465376 47.89126542 28.41007686 Si16 51.86468155 29.96154217 49.18950740 O16 51.86657127 33.01722961 48.60936142 H16 51.86846100 33.45753584 46.82923924 O16 49.29276403 29.17919547 50.79577477 Si16 51.86468155 34.06980717 56.13614133 O16 51.86279182 36.42251643 54.10090609 H16 51.87035073 35.90851087 52.33968116 O16 49.29276403 34.20019829 57.92004297 Si16 51.86279182 41.10525823 60.10456658 O16 51.85523291 42.12571044 57.16604217 H16 51.86657127 40.80290202 55.89614609 O16 49.29465376 42.10870291 61.58989147 Al17 49.09623250 45.10202939 63.64402397 O17 48.42537966 48.15204765 65.42225643 H17 49.71039355 48.87014365 66.47672371 O17 46.27487111 46.50609604 61.79020246 O17 47.16115275 42.75687903 65.54886809 H17 45.83078543 43.21419280 66.69026279 Al17 49.09434277 54.41460066 61.09667290 O17 47.15548357 53.34123611 63.91614456 H17 45.83078543 54.30877598 64.68148371 O17 48.42537966 57.94649913 61.10423180 H17 49.71417300 59.09923219 61.64469353 O17 46.27298139 54.69805960 58.79120680 Al17 49.09812222 61.19304894 54.23318693 O17 47.15737330 61.67492915 57.20950587 H17 45.83078543 62.89569235 57.38525042 O17 48.42726938 64.25818502 52.48330036 H17 49.72173191 65.52052220 52.37180651 O17 46.27487111 60.28787004 52.08834756 Al17 49.09623250 44.89793894 26.35594436 O17 48.42537966 41.84792067 24.57771190 H17 49.71039355 41.12982468 23.52324462 O17 46.27487111 43.49387229 28.20976587 O17 47.16115275 47.24308930 24.45110024 H17 45.83078543 46.78577553 23.30970554 Al17 49.09434277 35.58347795 28.90329543 O17 47.15548357 36.65873222 26.08382377 H17 45.83078543 35.69119235 25.31848461 O17 48.42537966 32.05346919 28.89573653 H17 49.71417300 30.90073614 28.35527480 O17 46.27298139 35.30190873 31.20876153 Al17 49.09812222 28.80691939 35.76678140 O17 47.15737330 28.32503918 32.79046246 H17 45.83078543 27.10427598 32.61471791 O17 48.42726938 25.74178331 37.51666797 H17 49.72173191 24.47944613 37.62816182 O17 46.27487111 29.71209829 37.91162076 Al17 49.09623250 63.64402397 44.89793894 O17 47.16115275 65.54886809 47.24308930 H17 45.83078543 66.69026279 46.78577553 O17 48.42537966 65.42225643 41.84792067 H17 49.71039355 66.47672371 41.12982468 O17 46.27487111 61.79020246 43.49387229 Al17 49.09434277 61.09667290 35.58536767 O17 47.15548357 63.91614456 36.65873222 H17 45.83078543 64.68148371 35.69119235 O17 48.42537966 61.10423180 32.05346919 H17 49.71417300 61.64469353 30.90073614 O17 46.27298139 58.79120680 35.30190873 Al17 49.09812222 54.23318693 28.80691939 O17 47.15737330 57.20950587 28.32503918 H17 45.83078543 57.38525042 27.10427598 O17 48.42726938 52.48330036 25.74178331 H17 49.72173191 52.37180651 24.47944613 O17 46.27487111 52.08834756 29.71209829 Al17 49.09623250 26.35594436 45.10202939 O17 47.16115275 24.45110024 42.75687903 H17 45.83078543 23.30970554 43.21419280 O17 48.42537966 24.57771190 48.15204765 H17 49.71039355 23.52324462 48.87014365 O17 46.27487111 28.20976587 46.50609604 Al17 49.09434277 28.90329543 54.41460066 O17 47.15548357 26.08382377 53.34123611 H17 45.83078543 25.31848461 54.30877598 O17 48.42537966 28.89573653 57.94649913 H17 49.71417300 28.35527480 59.09923219 O17 46.27298139 31.20876153 54.69805960 Al17 49.09812222 35.76678140 61.19304894 O17 47.15737330 32.79046246 61.67492915 H17 45.83078543 32.61471791 62.89569235 O17 48.42726938 37.51666797 64.25818502 H17 49.72173191 37.62816182 65.52052220 O17 46.27487111 37.91162076 60.28787004 Al18 46.47896155 49.93216984 62.99773757 O18 43.71807141 49.85091161 65.24840161 H18 43.72752004 48.68117102 66.63357100 O18 43.70106387 50.83545902 60.76408107 Al18 46.47518210 58.26586288 58.11657450 O18 43.71429196 59.31655071 60.11023576 H18 43.72374059 58.99718696 61.89413740 O18 43.69917415 57.93516078 55.72985017 Al18 46.48085128 63.04687045 49.72996913 O18 43.71807141 64.95171458 50.93183506 H18 43.72752004 65.56776536 52.63447847 O18 43.70295360 61.57099420 47.82323528 Al18 46.47896155 40.06779849 27.00223076 O18 43.71807141 40.14905672 24.75156672 H18 43.72752004 41.31879731 23.36639733 O18 43.70106387 39.16450931 29.23588726 Al18 46.47518210 31.73410545 31.88339383 O18 43.71429196 30.68341762 29.88973257 H18 43.72374059 31.00278136 28.10583093 O18 43.69917415 32.06480755 34.27011816 Al18 46.48085128 26.95309788 40.26999920 O18 43.71807141 25.04825375 39.06813327 H18 43.72752004 24.43220297 37.36548986 O18 43.70295360 28.42897413 42.17673305 Al18 46.47896155 62.99773757 40.06779849 O18 43.71807141 65.24840161 40.14905672 H18 43.72752004 66.63357100 41.31879731 O18 43.70106387 60.76408107 39.16450931 Al18 46.47518210 58.11657450 31.73410545 O18 43.71429196 60.11023576 30.68341762 H18 43.72374059 61.89413740 31.00278136 O18 43.69917415 55.72985017 32.06480755 Al18 46.48085128 49.72996913 26.95309788 O18 43.71807141 50.93183506 25.04825375 H18 43.72752004 52.63447847 24.43220297 O18 43.70295360 47.82323528 28.42897413 Al18 46.47896155 27.00223076 49.93216984 O18 43.71807141 24.75156672 49.85091161 H18 43.72752004 23.36639733 48.68117102 O18 43.70106387 29.23588726 50.83545902 Al18 46.47518210 31.88339383 58.26586288 O18 43.71429196 29.88973257 59.31655071 H18 43.72374059 28.10583093 58.99718696 O18 43.69917415 34.27011816 57.93516078 Al18 46.48085128 40.26999920 63.04687045 O18 43.71807141 39.06813327 64.95171458 H18 43.72752004 37.36548986 65.56776536 O18 43.70295360 42.17673305 61.57099420 Si19 43.69161524 52.95006276 58.48129168 O19 41.14237445 54.72829522 58.84222941 O19 43.65760017 51.59701872 55.67882756 H19 43.68405634 49.76398420 55.71662209 Si19 43.69161524 58.62302115 52.69305998 O19 41.14426417 60.34456183 52.11858319 O19 43.65193099 56.04543446 50.94884260 H19 43.68216661 54.47696162 51.89937493 Si19 43.69350497 45.14927254 60.65069749 O19 41.14426417 46.50609604 61.86012233 O19 43.65382072 45.37981915 57.54776688 H19 43.68027688 43.77544151 56.65959552 Si19 43.69350497 44.85069579 29.34927084 O19 41.14426417 43.49387229 28.13984600 O19 43.65382072 44.62014918 32.45220145 H19 43.68027688 46.22452682 33.34037281 Si19 43.69161524 37.04990557 31.51867665 O19 41.14237445 35.27167311 31.15773892 O19 43.65760017 38.40294961 34.32114077 H19 43.68405634 40.23598413 34.28334624 Si19 43.69161524 31.37694717 37.30690834 O19 41.14426417 29.65540650 37.88138514 O19 43.65193099 33.95453387 39.05112573 H19 43.68216661 35.52300670 38.10059340 Si19 43.69350497 60.65069749 44.85069579 O19 41.14426417 61.86012233 43.49387229 O19 43.65382072 57.54776688 44.62203890 H19 43.68027688 56.65959552 46.22452682 Si19 43.69161524 58.48129168 37.04990557 O19 41.14237445 58.84222941 35.27167311 O19 43.65760017 55.67882756 38.40294961 H19 43.68405634 55.71473236 40.23598413 Si19 43.69161524 52.69305998 31.37694717 O19 41.14426417 52.11858319 29.65540650 O19 43.65193099 50.94884260 33.95453387 H19 43.68216661 51.89937493 35.52300670 Si19 43.69350497 29.34927084 45.14927254 O19 41.14426417 28.13984600 46.50609604 O19 43.65382072 32.45220145 45.37981915 H19 43.68027688 33.34037281 43.77544151 Si19 43.69161524 31.52056637 52.95006276 O19 41.14237445 31.15773892 54.72829522 O19 43.65760017 34.32114077 51.59701872 H19 43.68405634 34.28334624 49.76209447 Si19 43.69161524 37.30690834 58.62302115 O19 41.14426417 37.88138514 60.34456183 O19 43.65193099 39.05112573 56.04543446 H19 43.68216661 38.10059340 54.47696162 Al20 40.94017373 49.93783902 63.04498073 O20 38.98808645 48.16338601 65.50162493 H20 37.61425542 48.91171763 66.41625247 O20 40.23530582 53.35824365 63.97661580 H20 41.48819436 54.35034996 64.82888237 O20 38.17550413 50.81467203 60.86045711 Al20 40.94017373 58.29420878 58.15436903 O20 38.98430700 57.98807311 61.16659277 H20 37.61425542 59.09734246 61.58422229 O20 40.23341609 61.72217231 57.25674903 H20 41.48819436 63.00529647 57.49863400 O20 38.17550413 57.96161695 55.82055703 Al20 40.94206346 63.09411361 49.74697666 O20 38.98997618 64.33188435 52.51164626 H20 37.61425542 65.49595576 52.31889417 O20 40.23719554 65.61689824 47.25631738 H20 41.49386354 66.84899980 46.82734951 O20 38.17739386 61.64658326 47.89315515 Al20 40.94017373 40.06212931 26.95498760 O20 38.98808645 41.83658232 24.49834339 H20 37.61425542 41.08825070 23.58371586 O20 40.23530582 36.64172468 26.02335253 H20 41.48819436 35.64961837 25.17108596 O20 38.17550413 39.18529630 29.13951122 Al20 40.93828400 31.70575955 31.84559930 O20 38.98430700 32.01189522 28.83337556 H20 37.61425542 30.90262587 28.41574604 O20 40.23341609 28.27779602 32.74321930 H20 41.48819436 26.99467185 32.50133433 O20 38.17550413 32.03835138 34.17941130 Al20 40.94206346 26.90585472 40.25299167 O20 38.98997618 25.66808398 37.48832207 H20 37.61425542 24.50401257 37.68107415 O20 40.23719554 24.38307009 42.74365095 H20 41.49386354 23.15096853 43.17261882 O20 38.17739386 28.35338507 42.10681318 Al20 40.94017373 63.04498073 40.06212931 O20 38.98808645 65.50162493 41.83658232 H20 37.61425542 66.41625247 41.08825070 O20 40.23530582 63.97661580 36.64172468 H20 41.48819436 64.82888237 35.64961837 O20 38.17550413 60.86045711 39.18529630 Al20 40.93828400 58.15436903 31.70575955 O20 38.98430700 61.16659277 32.01189522 H20 37.61425542 61.58422229 30.90262587 O20 40.23341609 57.25674903 28.27779602 H20 41.48819436 57.49863400 26.99467185 O20 38.17550413 55.82055703 32.03835138 Al20 40.94206346 49.74697666 26.90585472 O20 38.98997618 52.51164626 25.66808398 H20 37.61425542 52.31889417 24.50401257 O20 40.23719554 47.25631738 24.38307009 H20 41.49386354 46.82734951 23.15096853 O20 38.17739386 47.89315515 28.35338507 Al20 40.94017373 26.95498760 49.93783902 O20 38.98808645 24.49834339 48.16338601 H20 37.61425542 23.58371586 48.91171763 O20 40.23530582 26.02335253 53.35824365 H20 41.48819436 25.17108596 54.35034996 O20 38.17550413 29.13951122 50.81467203 Al20 40.93828400 31.84559930 58.29420878 O20 38.98430700 28.83337556 57.98807311 H20 37.61425542 28.41574604 59.09734246 O20 40.23341609 32.74321930 61.72217231 H20 41.48819436 32.50133433 63.00529647 O20 38.17550413 34.17941130 57.96161695 Al20 40.94206346 40.25299167 63.09411361 O20 40.23719554 42.74365095 65.61689824 H20 41.49197381 43.17261882 66.84899980 O20 38.17739386 42.10681318 61.64658326 O20 38.98997618 37.48832207 64.33188435 H20 37.61425542 37.68107415 65.49595576 Al21 38.31723361 45.10202939 63.72717193 O21 35.61492498 46.55711865 61.78831273 O21 35.46752633 44.43495600 65.83232704 H21 35.48075441 42.97797701 66.90947104 Al21 38.31534388 54.45050546 61.16092359 O21 35.46752633 54.93049594 63.31710132 H21 35.47697496 54.20673076 64.98006047 O21 35.61492498 54.73774386 58.74963282 Al21 38.31723361 61.26485854 54.27098146 O21 35.46941605 62.76152178 55.90181526 H21 35.47697496 62.96372250 57.70272444 O21 35.61492498 60.31999538 52.03921468 Al21 38.31723361 44.89793894 26.27279640 O21 35.61492498 43.44284968 28.21165560 O21 35.46752633 45.56501233 24.16764129 H21 35.48075441 47.02199132 23.09049729 Al21 38.31534388 35.54946287 28.83904474 O21 35.46752633 35.06947239 26.68286701 H21 35.47697496 35.79323757 25.01990786 O21 35.61492498 35.26222447 31.25033551 Al21 38.31723361 28.73510979 35.72898687 O21 35.46941605 27.23844655 34.09815306 H21 35.47697496 27.03624583 32.29724389 O21 35.61492498 29.67997295 37.96075365 Al21 38.31723361 63.72717193 44.89793894 O21 35.46752633 65.83232704 45.56501233 H21 35.48075441 66.90947104 47.02199132 O21 35.61492498 61.78831273 43.44284968 Al21 38.31534388 61.16092359 35.54946287 O21 35.46752633 63.31710132 35.06947239 H21 35.47697496 64.98006047 35.79323757 O21 35.61492498 58.74963282 35.26222447 Al21 38.31723361 54.27098146 28.73510979 O21 35.46941605 55.90181526 27.23844655 H21 35.47697496 57.70272444 27.03624583 O21 35.61492498 52.03921468 29.67997295 Al21 38.31723361 26.27279640 45.10202939 O21 35.46752633 24.16764129 44.43495600 H21 35.48075441 23.09049729 42.97797701 O21 35.61492498 28.21165560 46.55711865 Al21 38.31534388 28.83904474 54.45050546 O21 35.46752633 26.68286701 54.93049594 H21 35.47697496 25.01990786 54.20673076 O21 35.61492498 31.25033551 54.73774386 Al21 38.31723361 35.72898687 61.26485854 O21 35.46941605 34.09815306 62.76152178 H21 35.47697496 32.29724389 62.96372250 O21 35.61492498 37.96075365 60.31999538 Si22 35.63949142 49.15738205 60.08566932 O22 35.64516060 48.53944155 57.03565105 H22 35.70941130 46.75742964 56.61046263 O22 33.09969926 50.78254668 60.84911875 Si22 35.63949142 56.14181051 55.97740432 O22 35.63760170 54.08200882 53.63981287 H22 35.70563184 52.32645308 54.16326706 O22 33.10158898 57.93327105 55.83000566 Si22 35.64138115 60.14614056 48.93628407 O22 35.64705033 57.19627779 47.94228803 H22 35.71130102 55.93394061 49.27265536 O22 33.10158898 61.62012709 47.91583187 Si22 35.63949142 40.84258628 29.91429901 O22 35.64516060 41.46052678 32.96431728 H22 35.70941130 43.24253869 33.38950570 O22 33.09969926 39.21742165 29.15084958 Si22 35.63949142 33.85815782 34.02256401 O22 35.63760170 35.91795950 36.36015546 H22 35.70563184 37.67351525 35.83670127 O22 33.10158898 32.06669728 34.16996266 Si22 35.64138115 29.85382777 41.06368425 O22 35.64705033 32.80369054 42.05768030 H22 35.71130102 34.06602772 40.72731297 O22 33.10158898 28.37984124 42.08413646 Si22 35.63949142 60.08566932 40.84258628 O22 35.64516060 57.03565105 41.46052678 H22 35.70941130 56.61046263 43.24253869 O22 33.09969926 60.84911875 39.21742165 Si22 35.63949142 55.97740432 33.85815782 O22 35.63760170 53.63981287 35.91795950 H22 35.70563184 54.16326706 37.67351525 O22 33.10158898 55.83000566 32.06669728 Si22 35.64138115 48.93628407 29.85382777 O22 35.64705033 47.94228803 32.80369054 H22 35.71130102 49.27265536 34.06602772 O22 33.10158898 47.91583187 28.37984124 Si22 35.63949142 29.91429901 49.15738205 O22 35.64516060 32.96431728 48.53944155 H22 35.70941130 33.38950570 46.75742964 O22 33.09969926 29.15084958 50.78254668 Si22 35.63949142 34.02256401 56.14181051 O22 35.63760170 36.36015546 54.08200882 H22 35.70563184 35.83670127 52.32645308 O22 33.10158898 34.16996266 57.93327105 Si22 35.64138115 41.06368425 60.14614056 O22 35.64705033 42.05768030 57.19627779 H22 35.71130102 40.72731297 55.93394061 O22 33.10158898 42.08413646 61.62012709 Al23 32.75954852 45.07935267 63.64780342 O23 31.83547235 48.16149629 65.41091807 H23 33.01277185 49.02699094 66.48995180 O23 30.21219745 46.44751452 61.60878873 H23 28.91395547 45.13226501 61.21194620 O23 30.57691463 42.68884888 65.37123382 H23 29.07836166 43.20474417 66.25562573 Al23 32.76143825 54.39192394 61.10423180 O23 30.58825299 53.18816828 63.80465071 H23 29.09158975 54.07822937 64.32054599 O23 31.83547235 57.94460941 61.08722427 H23 33.01655130 59.23340275 61.58422229 O23 30.21597690 54.55255068 58.65136705 H23 28.91395547 53.22407308 58.97828970 Al23 32.76332797 61.18926949 54.25208419 O23 30.58825299 61.49162570 57.18493943 H23 29.09725893 62.52530599 57.18493943 O23 31.82980318 64.25629529 52.46629283 H23 33.01088212 65.61878797 52.24141540 O23 30.21597690 60.09889741 52.04866331 H23 28.91773493 59.10490136 52.99541619 Al23 32.75954852 44.92061566 26.35216491 O23 31.83358263 41.83847204 24.58905026 H23 33.01277185 40.97297739 23.51001653 O23 30.21219745 43.55245381 28.39117960 H23 28.91395547 44.86770332 28.78802213 O23 30.57691463 47.31111945 24.62873451 H23 29.07836166 46.79522416 23.74434260 Al23 32.76143825 35.60804439 28.89573653 O23 30.58825299 36.81180005 26.19531762 H23 29.09158975 35.92173896 25.67942234 O23 31.83547235 32.05535892 28.91274406 H23 33.01655130 30.76656557 28.41574604 O23 30.21597690 35.44741765 31.34860128 H23 28.91395547 36.77589525 31.02167863 Al23 32.76332797 28.81069884 35.74788414 O23 30.58825299 28.50834263 32.81502890 H23 29.09536920 27.47466234 32.81502890 O23 31.82980318 25.74367304 37.53367550 H23 33.01088212 24.38118036 37.75855293 O23 30.21597690 29.90107092 37.95130502 H23 28.91773493 30.89506696 37.00455213 Al23 32.75954852 63.64780342 44.92061566 O23 30.57691463 65.37123382 47.31111945 H23 29.07836166 66.25562573 46.79522416 O23 31.83358263 65.41091807 41.83847204 H23 33.01277185 66.48995180 40.97297739 O23 30.21219745 61.60878873 43.55245381 H23 28.91395547 61.21194620 44.86770332 Al23 32.76143825 61.10423180 35.60804439 O23 30.58636326 63.80465071 36.81180005 H23 29.09158975 64.32054599 35.92173896 O23 31.83547235 61.08722427 32.05535892 H23 33.01655130 61.58422229 30.76656557 O23 30.21597690 58.65136705 35.44741765 H23 28.91395547 58.97828970 36.77589525 Al23 32.76332797 54.25208419 28.81069884 O23 30.58825299 57.18493943 28.50834263 H23 29.09536920 57.18493943 27.47466234 O23 31.82980318 52.46629283 25.74367304 H23 33.01088212 52.24141540 24.38118036 O23 30.21597690 52.04866331 29.90107092 H23 28.91773493 52.99541619 30.89506696 Al23 32.75954852 26.35216491 45.07935267 O23 30.57691463 24.62873451 42.68884888 H23 29.07836166 23.74434260 43.20474417 O23 31.83358263 24.58905026 48.16149629 H23 33.01277185 23.51001653 49.02699094 O23 30.21219745 28.39117960 46.44751452 H23 28.91395547 28.78802213 45.13226501 Al23 32.76143825 28.89573653 54.39192394 O23 30.58636326 26.19531762 53.18816828 H23 29.09158975 25.67942234 54.07822937 O23 31.83547235 28.91274406 57.94460941 H23 33.01655130 28.41574604 59.23340275 O23 30.21597690 31.34860128 54.55255068 H23 28.91395547 31.02167863 53.22407308 Al23 32.76332797 35.74788414 61.18926949 O23 30.58825299 32.81502890 61.49162570 H23 29.09536920 32.81502890 62.52530599 O23 31.82980318 37.53367550 64.25629529 H23 33.01088212 37.75855293 65.61878797 O23 30.21597690 37.95130502 60.09889741 H23 28.91773493 37.00455213 59.10490136 Al24 30.10448305 49.81689654 62.59333614 O24 27.09225931 49.52398896 65.37690300 H24 27.75933270 48.18606273 66.44270864 H24 25.62016251 48.88148201 64.50006999 O24 27.55146280 50.77498778 60.42959951 H24 27.24154769 49.49186361 59.16915206 Al24 30.10637278 57.96539640 57.82366692 O24 27.09792849 59.11435000 60.38046663 H24 27.76878133 58.50018894 61.97350591 H24 25.61638306 58.12413341 59.95716793 O24 27.55335253 57.70839362 55.47284739 H24 27.25288605 55.96606596 55.02309253 Al24 30.10070360 62.63302039 49.62414445 O24 27.09036958 64.89691251 51.26442689 H24 27.76878133 65.17281256 52.94628331 H24 25.61260361 63.82543769 51.40615637 O24 27.55524226 61.22706401 47.71174142 H24 27.24910659 59.49607471 48.19929081 Al24 30.10448305 40.18307179 27.40663219 O24 27.09225931 40.47597937 24.62306533 H24 27.75933270 41.81390560 23.55725969 H24 25.62016251 41.11848632 25.49989834 O24 27.55146280 39.22498055 29.57036882 H24 27.24154769 40.50810472 30.83081627 Al24 30.10637278 32.03457193 32.17630140 O24 27.09792849 30.88561833 29.61950170 H24 27.76878133 31.49977938 28.02646242 H24 25.61638306 31.87583492 30.04091067 O24 27.55335253 32.29157471 34.52712094 H24 27.25288605 34.03390237 34.97687580 Al24 30.10070360 27.36694794 40.37582388 O24 27.09036958 25.10305581 38.73554144 H24 27.76878133 24.82715577 37.05368502 H24 25.61260361 26.17453063 38.59381196 O24 27.55524226 28.77290431 42.28822691 H24 27.24910659 30.50389362 41.80067752 Al24 30.10448305 62.59333614 40.18307179 O24 27.09225931 65.37690300 40.47597937 H24 27.75933270 66.44270864 41.81390560 H24 25.62016251 64.50006999 41.11848632 O24 27.55146280 60.42959951 39.22498055 H24 27.24154769 59.16915206 40.50810472 Al24 30.10637278 57.82366692 32.03457193 O24 27.09792849 60.38046663 30.88561833 H24 27.76878133 61.97350591 31.49977938 H24 25.61638306 59.95716793 31.87583492 O24 27.55335253 55.47284739 32.29157471 H24 27.25288605 55.02309253 34.03390237 Al24 30.10070360 49.62414445 27.36694794 O24 27.09036958 51.26442689 25.10305581 H24 27.76878133 52.94628331 24.82715577 H24 25.61260361 51.40615637 26.17453063 O24 27.55524226 47.71174142 28.77290431 H24 27.24910659 48.19929081 30.50389362 Al24 30.10448305 27.40663219 49.81689654 O24 27.09225931 24.62306533 49.52398896 H24 27.75933270 23.55725969 48.18606273 H24 25.62016251 25.49989834 48.88148201 O24 27.55146280 29.57036882 50.77498778 H24 27.24154769 30.83081627 49.49186361 Al24 30.10637278 32.17630140 57.96539640 O24 27.09792849 29.61950170 59.11435000 H24 27.76878133 28.02646242 58.50018894 H24 25.61638306 30.04280040 58.12413341 O24 27.55335253 34.52712094 57.70839362 H24 27.25288605 34.97687580 55.96606596 Al24 30.10070360 40.37582388 62.63302039 O24 27.09036958 38.73554144 64.89691251 H24 27.76878133 37.05368502 65.17281256 H24 25.61260361 38.59381196 63.82543769 O24 27.55524226 42.28822691 61.22706401 H24 27.24910659 41.80067752 59.49607471 OOH 60.02263004 49.82634517 65.22383517 HOH 60.02074031 48.64904567 66.60144565 OOH 60.02263004 59.29198427 60.10834604 HOH 60.02074031 58.96695134 61.89035795 OOH 60.02263004 64.90258169 50.93183506 HOH 60.02074031 65.50351466 52.64203737 OOH 60.02263004 40.17362316 24.77613316 HOH 60.02074031 41.35092265 23.39852268 OOH 60.02263004 30.70798406 29.89162229 HOH 60.02074031 31.03301699 28.10961038 OOH 60.02263004 25.09738664 39.06813327 HOH 60.02074031 24.49645367 37.35793095 OOH 60.02263004 65.22383517 40.17362316 HOH 60.02074031 66.60144565 41.35092265 OOH 60.02263004 60.10834604 30.70798406 HOH 60.02074031 61.89035795 31.03301699 OOH 60.02263004 50.93183506 25.09738664 HOH 60.02074031 52.64203737 24.49645367 OOH 60.02263004 24.77613316 49.82634517 HOH 60.02074031 23.39852268 48.64904567 OOH 60.02263004 29.89162229 59.29198427 HOH 60.02074031 28.10961038 58.96695134 OOH 60.02263004 39.06813327 64.90258169 HOH 60.02074031 37.35793095 65.50351466 %endblock positions_abs""" def test_onetep_input(): """Read onetep input file.""" # For tests we use a StringIO object. # in-memory text-file like object. fd = StringIO(onetep_input) atoms = read(fd, format='onetep-in') fd.seek(0) original_cell = atoms.get_cell() original_tags = atoms.get_tags() original_species = atoms.info['onetep_species'] original_keywords = get_onetep_keywords(fd) fd.seek(0) original_keywords = dict(sorted(original_keywords.items())) # We test for the correct number of tags and species assert len(set(original_species)) == 71 assert len(set(original_tags)) == 24 assert len(atoms) == 1_416 assert original_cell.cellpar() == approx( [120.0, 90.0, 90.0, 90.0, 90.0, 90.0]) fdbis = StringIO() # We pass the pseudopotentials manually as well, #  To test if it is working correctly. write(fdbis, atoms, format='onetep-in', keywords=original_keywords, pseudopotentials=original_keywords['species_pot']) fdbis.seek(0) cycled_atoms = read(fdbis, format='onetep-in') fdbis.seek(0) cycled_keywords = get_onetep_keywords(fdbis) # The dictionary should be similar, cycled dictionary # Might have additional keywords (the defaults), which # is normal for key in original_keywords: keyl = key.lower() assert keyl in cycled_keywords assert cycled_keywords[keyl] == original_keywords[key] # Is everything well written ? assert cycled_atoms.positions == approx(atoms.positions) assert cycled_atoms.info['onetep_species'] == original_species assert np.all(cycled_atoms.get_tags() == original_tags) assert cycled_atoms.get_cell().cellpar() == approx(original_cell.cellpar()) @pytest.fixture() def test_onetep_recursive_include_input(datadir): testfile_path = datadir / "onetep_include.dat" with pytest.raises(ValueError): read(testfile_path, format='onetep-in') @pytest.fixture() def test_onetep_nested_include_input(datadir): testfile_path = datadir / "onetep_include_nested.dat" with pytest.raises(ValueError): read(testfile_path, format='onetep-in') test_output = """ |Linear-Scaling Ab Initio Total Energy Program| -------------------------------------------------------------------------------- ---------------------------------- INPUT FILE ---------------------------------- -------------------------------------------------------------------------------- cutoff_energy : 25 edft : F forces_output_detail : verbose output_detail : verbose paw : F do_properties = T read_denskern : F read_hamiltonian : F read_tightbox_ngwfs : F task : singlepoint write_forces : T xc_functional : pbe zero_total_force: : T %BLOCK LATTICE_CART ang 14.00000000 0.00000000 0.00000000 0.00000000 15.52647800 0.00000000 0.00000000 0.00000000 14.59630900 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_ABS ang O 7.000000 7.763239 7.596309 HKO 7.000000 8.526478 7.000000 H1 7.000000 7.000000 7.000000 %ENDBLOCK POSITIONS_ABS %BLOCK SPECIES H1 H 1 -1 9.0 HKO H 1 -1 9.0 O O 8 -1 9.0 %ENDBLOCK SPECIES %BLOCK SPECIES_POT H1 H_NCP19_PBE.usp HKO H_NCP19_PBE.usp O O_NCP19_PBE.usp %ENDBLOCK SPECIES_POT ... ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000049392392 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.15138690746626 | | Pseudopotential (local) : -45.29591161192612 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.33142854358881 | | Hartree : 17.94293053457817 | | Exchange-correlation : -4.25961784082707 | | Ewald : 3.64621627669446 | | Total : -17.14642427760311 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.29591161192528 | | Hartree : 17.94293053457780 | -------------------------------------------------------- Integrated density : 7.99999999999942 Integrated density tr(KS) : 8.00000000000000 ================================================================================ ... Mulliken Atomic Populations --------------------------- Species Ion Total Charge (e) Spin (hbar) ================================================= O 1 7.011 -1.011 0.00 H 2 0.494 0.506 0.00 H 3 0.494 0.506 -0.00 ================================================= ... ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000017 0.00000001 0.00168584 * * H 2 0.00000005 0.00468666 -0.00084292 * * H 3 -0.00000021 -0.00468667 -0.00084292 * * * ********************************************************** * TOTAL: 0.00000000 0.00000000 -0.00000000 * ********************************************************** """ def test_onetep_output(): fd = StringIO(test_output) atoms = read(fd, format='onetep-out') rpositions = np.loadtxt(test_output.splitlines()[27:30], usecols=(1, 2, 3)) rcell = np.loadtxt(test_output.splitlines()[21:24]) assert len(atoms) == 3 assert atoms.get_chemical_symbols() == ['O', 'H', 'H'] assert list(atoms.get_tags()) == [0, 0, 1] assert atoms.info['onetep_species'] == ['O', 'HKO', 'H1'] assert atoms.get_cell() == approx(rcell) assert atoms.positions == approx(rpositions) assert atoms.get_total_energy() == approx(-17.14642427760311 * 27.2116529) assert atoms.get_magnetic_moments() == approx([0, 0, 0]) assert atoms.get_charges() == approx([-1.011, 0.506, 0.506]) fdi = StringIO() write(fdi, atoms, format='onetep-in', keywords={'species_pot': []}) fdi.seek(0) cycled_atoms = read(fdi, format='onetep-in') assert cycled_atoms.positions == approx(atoms.positions) assert cycled_atoms.get_cell().array \ == approx(atoms.get_cell().array) assert cycled_atoms.get_chemical_symbols() == ['O', 'H', 'H'] assert list(cycled_atoms.get_tags()) == [0, 0, 1] assert cycled_atoms.info['onetep_species'] == ['O', 'HKO', 'H1'] test_geom = """ |Linear-Scaling Ab Initio Total Energy Program| -------------------------------------------------------------------------------- ---------------------------------- INPUT FILE ---------------------------------- -------------------------------------------------------------------------------- cutoff_energy : 25 edft : F forces_output_detail : verbose output_detail : verbose paw : F do_properties = T pseudo_path : /home/td5g20/PseudoPotentials/CASTEP read_denskern : F read_hamiltonian : F read_tightbox_ngwfs : F task : geometryoptimization write_forces : T xc_functional : pbe zero_total_force: : T spin_polarized : T %BLOCK LATTICE_CART ang 14.00000000 0.00000000 0.00000000 0.00000000 15.52647800 0.00000000 0.00000000 0.00000000 14.59630900 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_ABS ang O 7.000000 7.763239 7.596309 H 7.000000 8.526478 7.000000 H 7.000000 7.000000 7.000000 %ENDBLOCK POSITIONS_ABS %BLOCK SPECIES H H 1 -1 9.0 O O 8 -1 9.0 %ENDBLOCK SPECIES %BLOCK SPECIES_POT H H_NCP19_PBE.usp O O_NCP19_PBE.usp %ENDBLOCK SPECIES_POT -------------------------------------------------------------------------------- -------------------------------- END INPUT FILE -------------------------------- -------------------------------------------------------------------------------- ================================================================================ <<<<<<<<<<<<<<<<<<<< Starting ONETEP Geometry Optimisation >>>>>>>>>>>>>>>>>>>>> ================================================================================ ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228083 14.670396 14.354944 x x H 2 13.228083 16.112708 13.228083 x x H 3 13.228083 13.228083 13.228083 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000049365477 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.15138700581343 | | Pseudopotential (local) : -45.29591196181978 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.33142848578819 | | Hartree : 17.94293076819679 | | Exchange-correlation : -4.25961788057561 | | Ewald : 3.64621627669446 | | Total : -17.14642427747891 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.29591196181885 | | Hartree : 17.94293076819639 | -------------------------------------------------------- Integrated density : 7.99999999999935 Integrated spin density : 0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : 0.00000000000000 ================================================================================ ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000017 0.00000001 0.00168584 * * H 2 0.00000005 0.00468665 -0.00084292 * * H 3 -0.00000021 -0.00468666 -0.00084292 * * * ********************************************************** * TOTAL: -0.00000000 0.00000000 0.00000000 * ********************************************************** ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228083 14.670396 14.354944 x x H 2 13.228083 16.112708 13.228083 x x H 3 13.228083 13.228083 13.228083 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ================================================================================ Starting BFGS iteration 1 ... ================================================================================ -------------------------------------------------------------------------------- BFGS: starting iteration 1 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228083 14.670396 14.357610 x x H 2 13.228083 16.120121 13.226750 x x H 3 13.228083 13.220671 13.226750 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000171727103 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.13481223219661 | | Pseudopotential (local) : -45.23291246538913 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.32646093297728 | | Hartree : 17.91882908342904 | | Exchange-correlation : -4.25560090215423 | | Ewald : 3.61486999206686 | | Total : -17.14646299282811 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.23291246538828 | | Hartree : 17.91882908342841 | -------------------------------------------------------- Integrated density : 7.99999999999959 Integrated spin density : 0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : 0.00000000000000 ================================================================================ ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000016 -0.00000002 -0.00307940 * * H 2 0.00000004 0.00097257 0.00153970 * * H 3 -0.00000020 -0.00097256 0.00153971 * * * ********************************************************** * TOTAL: 0.00000000 0.00000000 0.00000000 * ********************************************************** ================================================================================ Starting BFGS iteration 2 ... ================================================================================ -------------------------------------------------------------------------------- BFGS: starting iteration 2 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228084 14.670396 14.353542 x x H 2 13.228083 16.124318 13.228784 x x H 3 13.228082 13.216473 13.228784 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000192244606 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.13593475185653 | | Pseudopotential (local) : -45.23397489927260 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.32747190453635 | | Hartree : 17.91926583391236 | | Exchange-correlation : -4.25563115178118 | | Ewald : 3.61539396585219 | | Total : -17.14648340396906 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.23397489927187 | | Hartree : 17.91926583391191 | -------------------------------------------------------- Integrated density : 7.99999999999975 Integrated spin density : 0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : 0.00000000000000 ================================================================================ ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000009 0.00000001 -0.00166320 * * H 2 0.00000007 0.00050115 0.00083161 * * H 3 -0.00000016 -0.00050116 0.00083160 * * * ********************************************************** * TOTAL: 0.00000000 0.00000000 -0.00000000 * ********************************************************** -------------------------------------------------------------------------------- BFGS: improving iteration 2 with line minimization (lambda= 2.139448) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228084 14.670396 14.348907 x x H 2 13.228083 16.129100 13.231101 x x H 3 13.228082 13.211691 13.231101 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000062544500 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.13744677158684 | | Pseudopotential (local) : -45.23541018986488 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.32868109575617 | | Hartree : 17.92001657331161 | | Exchange-correlation : -4.25573633839171 | | Ewald : 3.61587019993617 | | Total : -17.14649407917814 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.23541018986398 | | Hartree : 17.92001657331134 | -------------------------------------------------------- Integrated density : 7.99999999999966 Integrated spin density : -0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : -0.00000000000000 ================================================================================ ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000005 0.00000004 -0.00041890 * * H 2 0.00000008 0.00005458 0.00020947 * * H 3 -0.00000013 -0.00005462 0.00020943 * * * ********************************************************** * TOTAL: 0.00000000 -0.00000000 -0.00000000 * ********************************************************** ================================================================================ Starting BFGS iteration 3 ... ================================================================================ -------------------------------------------------------------------------------- BFGS: starting iteration 3 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228084 14.670396 14.347758 x x H 2 13.228083 16.130115 13.231676 x x H 3 13.228081 13.210676 13.231676 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000195824432 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.13806089541814 | | Pseudopotential (local) : -45.23657364189620 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.32907290394940 | | Hartree : 17.92040456637980 | | Exchange-correlation : -4.25580224655208 | | Ewald : 3.61648868205110 | | Total : -17.14649464854864 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.23657364189524 | | Hartree : 17.92040456637923 | -------------------------------------------------------- Integrated density : 7.99999999999938 Integrated spin density : 0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : 0.00000000000000 ================================================================================ ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000002 -0.00000005 0.00005977 * * H 2 0.00000009 -0.00001746 -0.00002990 * * H 3 -0.00000011 0.00001751 -0.00002987 * * * ********************************************************** * TOTAL: -0.00000000 0.00000000 0.00000000 * ********************************************************** ================================================================================ BFGS : Final Configuration: ================================================================================ ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Absolute co-ordinates of atoms x x Number x y z x x----------------------------------------------------------x x O 1 13.228084 14.670396 14.347758 x x H 2 13.228083 16.130115 13.231676 x x H 3 13.228081 13.210676 13.231676 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ........................................................ | *** NGWF optimisation converged *** | | RMS NGWF gradient = 0.00000195826989 | | Criteria satisfied: | | -> RMS NGWF gradient lower than set threshold. | ======================================================== ================================================================================ ---------------- ENERGY COMPONENTS (Eh) ---------------- | Kinetic : 12.13806088831265 | | Pseudopotential (local) : -45.23657354211792 | | Pseudo (non-coul chg cor) : 0.00000000000000 | Pseudopotential (non-local): -1.32907295131071 | | Hartree : 17.92040450997095 | | Exchange-correlation : -4.25580223545482 | | Ewald : 3.61648868205110 | | Total : -17.14649464854874 | -------------------------------------------------------- ------ LOCAL ENERGY COMPONENTS FROM MATRIX TRACES ------ | Pseudopotential (local) : -45.23657354211692 | | Hartree : 17.92040450997042 | -------------------------------------------------------- Integrated density : 7.99999999999944 Integrated spin density : 0.00000000000000 Integrated |spin density| : 0.00000000000000 Local density approx. : 0.00000000000000 Integrated density tr(KS) : 8.00000000000000 Integrated spin tr(KS) : -0.00000000000000 ================================================================================ Mulliken Atomic Populations --------------------------- Species Ion Total Charge (e) Spin (hbar) ================================================= O 1 7.009 -1.009 -0.00 H 2 0.495 0.505 0.00 H 3 0.495 0.505 0.00 ================================================= ********************* Unconstrained ********************** ************************* Forces ************************* * * * Element Atom Cartesian components (Eh/a) * * ------------------------------------------------------ * * x y z * * * * O 1 0.00000002 -0.00000005 0.00005976 * * H 2 0.00000009 -0.00001747 -0.00002990 * * H 3 -0.00000011 0.00001751 -0.00002986 * * * ********************************************************** * TOTAL: 0.00000000 0.00000000 0.00000000 * ********************************************************** """ def test_geom_output(): positions_to_test = [14.354944, 14.357610, 14.353542, 14.347758] forces_to_test = [0.00168584, -0.00307940, -0.00166320, 0.00005977] energy_to_test = [-17.14642427747891, -17.14646299282811, -17.14648340396906, -17.14649464854864] fd = StringIO(test_geom) atoms = read(fd, format='onetep-out', index="::") # Last configuration should have the properties: last_charges = atoms[-1].get_charges() last_magnetic_moments = atoms[-1].get_magnetic_moments() assert last_charges == approx([-1.009, 0.505, 0.505]) assert last_magnetic_moments == approx([0, 0, 0]) # We test the z positions of the oxygen atom # and we test if the forces correspond to the correct # positions for i, x in enumerate(atoms): tmp = x.positions[0][-1] * angtobohr assert tmp == approx(positions_to_test[i]) assert x.get_forces()[ 0][-1] == approx(forces_to_test[i] * eV2au * angtobohr) assert x.get_total_energy() == approx(energy_to_test[i] * eV2au) # We test an output that has different ONETEP # outputs in it. (multi-calculation output) weird_output = '\n'.join([test_output, test_geom, test_output]) def test_weird_output(): energy_to_test = [-17.14642427760311, -17.14642427747891, -17.14646299282811, -17.14648340396906, -17.14649464854864, -17.14642427760311] fd = StringIO(weird_output) atoms_list = read(fd, format='onetep-out', index="::") # Should be 1 + 4 + 1 assert len(atoms_list) == 6 # The before last configuration should be the same as the # last configuration of the previous test last_charges = atoms_list[-2].get_charges() last_magnetic_moments = atoms_list[-2].get_magnetic_moments() assert last_charges == approx([-1.009, 0.505, 0.505]) assert last_magnetic_moments == approx([0, 0, 0]) # The first and last energy should be equal first_energy = atoms_list[0].get_total_energy() last_energy = atoms_list[-1].get_total_energy() # The most important: we test all the # energy to make sure configurations # didn't get mixed up... assert first_energy == approx(last_energy) for ref_energy, test_atoms in zip(energy_to_test, atoms_list): test_energy = test_atoms.get_potential_energy() assert test_energy == approx(ref_energy * eV2au)