Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Hf hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.4039759755362717, 5.55878036026327] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.01987988 0. 0. ] [-8.50993994 14.73964834 0. ] [ 0. 0. 27.7939018 ]] Unrelaxed Cell Vector: [17.01987987768136, -8.50993993884068, 14.73964834343164, 0.0, 0.0, 27.793901801316352] Unrelaxed Cell Energy: -6996.534241595986 Energy of Unrelaxed Cell With Vacancy: -6996.534241595986 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:55 -6940.561968* 2.5433 FIRE: 1 13:35:55 -6940.817688* 1.0782 FIRE: 2 13:35:55 -6940.889999* 0.5331 FIRE: 3 13:35:55 -6940.914317* 0.3215 FIRE: 4 13:35:55 -6940.916259* 0.2842 FIRE: 5 13:35:55 -6940.919230* 0.2157 FIRE: 6 13:35:55 -6940.921888* 0.1336 FIRE: 7 13:35:56 -6940.923199* 0.0739 FIRE: 8 13:35:56 -6940.923175* 0.1044 FIRE: 9 13:35:56 -6940.923263* 0.1012 FIRE: 10 13:35:56 -6940.923429* 0.0964 FIRE: 11 13:35:56 -6940.923652* 0.0895 FIRE: 12 13:35:56 -6940.923909* 0.0807 FIRE: 13 13:35:56 -6940.924171* 0.0702 FIRE: 14 13:35:56 -6940.924413* 0.0585 FIRE: 15 13:35:56 -6940.924614* 0.0461 FIRE: 16 13:35:56 -6940.924776* 0.0360 FIRE: 17 13:35:56 -6940.924890* 0.0395 FIRE: 18 13:35:56 -6940.924969* 0.0464 FIRE: 19 13:35:56 -6940.925045* 0.0493 FIRE: 20 13:35:56 -6940.925157* 0.0493 FIRE: 21 13:35:56 -6940.925318* 0.0413 FIRE: 22 13:35:56 -6940.925495* 0.0303 FIRE: 23 13:35:56 -6940.925608* 0.0255 FIRE: 24 13:35:56 -6940.925593* 0.0313 FIRE: 25 13:35:56 -6940.925600* 0.0302 FIRE: 26 13:35:56 -6940.925614* 0.0283 FIRE: 27 13:35:56 -6940.925632* 0.0256 FIRE: 28 13:35:56 -6940.925652* 0.0223 FIRE: 29 13:35:56 -6940.925672* 0.0188 FIRE: 30 13:35:56 -6940.925690* 0.0155 FIRE: 31 13:35:56 -6940.925703* 0.0129 FIRE: 32 13:35:56 -6940.925714* 0.0112 FIRE: 33 13:35:56 -6940.925723* 0.0103 FIRE: 34 13:35:56 -6940.925731* 0.0096 FIRE: 35 13:35:56 -6940.925738* 0.0083 FIRE: 36 13:35:56 -6940.925742* 0.0076 FIRE: 37 13:35:56 -6940.925742* 0.0069 FIRE: 38 13:35:56 -6940.925742* 0.0068 FIRE: 39 13:35:56 -6940.925743* 0.0066 FIRE: 40 13:35:56 -6940.925743* 0.0062 FIRE: 41 13:35:56 -6940.925744* 0.0058 FIRE: 42 13:35:56 -6940.925745* 0.0054 FIRE: 43 13:35:56 -6940.925746* 0.0048 FIRE: 44 13:35:56 -6940.925747* 0.0043 FIRE: 45 13:35:56 -6940.925749* 0.0039 FIRE: 46 13:35:56 -6940.925750* 0.0033 FIRE: 47 13:35:56 -6940.925751* 0.0025 FIRE: 48 13:35:56 -6940.925752* 0.0019 FIRE: 49 13:35:56 -6940.925753* 0.0013 FIRE: 50 13:35:56 -6940.925753* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.621738 Iterations: 422 Function evaluations: 738 Current VFE: 27.621738065263344 Energy of Supercell: -6996.534241595986 Unrelaxed Cell Volume: 6972.573992917324 Current Relaxed Cell Volume: 6971.546402330116 Current Relaxation Volume: 1.0275905872085787 Current Cell: [[ 1.70190670e+01 0.00000000e+00 0.00000000e+00] [-8.50953329e+00 1.47389444e+01 0.00000000e+00] [-1.20776591e-06 1.33166047e-06 2.77924603e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:20 -6940.926367* 0.0031 FIRE: 1 13:36:20 -6940.926367* 0.0011 FIRE: 2 13:36:20 -6940.926367* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.621737 Iterations: 174 Function evaluations: 373 Current VFE: 27.621737181102617 Energy of Supercell: -6996.534241595986 Unrelaxed Cell Volume: 6972.573992917324 Current Relaxed Cell Volume: 6971.545533485831 Current Relaxation Volume: 1.028459431493502 Current Cell: [[ 1.70190665e+01 0.00000000e+00 0.00000000e+00] [-8.50953327e+00 1.47389441e+01 0.00000000e+00] [-1.22408552e-06 1.34437972e-06 2.77924582e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:32 -6940.926367* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.621737 Iterations: 163 Function evaluations: 348 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:43 -6940.926367* 0.0009 FIRE: 1 13:36:43 -6940.926368* 0.0008 FIRE: 2 13:36:43 -6940.926368* 0.0007 FIRE: 3 13:36:43 -6940.926368* 0.0005 FIRE: 4 13:36:43 -6940.926368* 0.0003 FIRE: 5 13:36:43 -6940.926368* 0.0001 FIRE: 6 13:36:43 -6940.926368* 0.0001 FIRE: 7 13:36:43 -6940.926368* 0.0001 FIRE: 8 13:36:43 -6940.926368* 0.0001 FIRE: 9 13:36:43 -6940.926368* 0.0001 FIRE: 10 13:36:43 -6940.926368* 0.0001 FIRE: 11 13:36:43 -6940.926368* 0.0001 FIRE: 12 13:36:43 -6940.926368* 0.0001 FIRE: 13 13:36:43 -6940.926368* 0.0000 FIRE: 14 13:36:43 -6940.926368* 0.0000 FIRE: 15 13:36:43 -6940.926368* 0.0000 FIRE: 16 13:36:43 -6940.926368* 0.0000 FIRE: 17 13:36:43 -6940.926368* 0.0000 FIRE: 18 13:36:43 -6940.926368* 0.0000 FIRE: 19 13:36:43 -6940.926368* 0.0000 FIRE: 20 13:36:44 -6940.926368* 0.0000 Optimization terminated successfully. Current function value: 27.621737 Iterations: 203 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 27.621736587459054 Vacancy Formation Energy (unrelaxed): 27.986136966369486 Unrelaxed Cell Volume: 6972.573992917324 Relaxed Cell Volume: 6971.545533485831 Relaxation Volume: 1.028459431493502 Relaxed Cell Vector: [17.01906678222361, -8.509533124014352, 14.738944371205633, -1.2310059209468512e-06, 1.3795448912461192e-06, 27.792456860003973] Unrelaxed Cell Vector: [17.01987987768136, -8.50993993884068, 14.73964834343164, 0.0, 0.0, 27.793901801316352] Relaxed Cell: [[ 1.70190668e+01 0.00000000e+00 0.00000000e+00] [-8.50953312e+00 1.47389444e+01 0.00000000e+00] [-1.23100592e-06 1.37954489e-06 2.77924569e+01]] Unrelaxed Cell: [[17.01987988 0. 0. ] [-8.50993994 14.73964834 0. ] [ 0. 0. 27.7939018 ]] Supercell Size: 6 Unrelaxed Cell: [[ 20.42385585 0. 0. ] [-10.21192793 17.68757801 0. ] [ 0. 0. 33.35268216]] Unrelaxed Cell Vector: [20.42385585321763, -10.211927926608816, 17.687578012117967, 0.0, 0.0, 33.35268216157962] Unrelaxed Cell Energy: -12090.011169478048 Energy of Unrelaxed Cell With Vacancy: -12090.011169478048 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:59 -12034.038896* 2.5433 FIRE: 1 13:36:59 -12034.294828* 1.0803 FIRE: 2 13:36:59 -12034.366989* 0.5187 FIRE: 3 13:36:59 -12034.392586* 0.3169 FIRE: 4 13:36:59 -12034.394650* 0.2819 FIRE: 5 13:37:00 -12034.397853* 0.2179 FIRE: 6 13:37:00 -12034.400834* 0.1388 FIRE: 7 13:37:00 -12034.402540* 0.1104 FIRE: 8 13:37:00 -12034.402935* 0.1235 FIRE: 9 13:37:00 -12034.403034* 0.1215 FIRE: 10 13:37:00 -12034.403222* 0.1176 FIRE: 11 13:37:01 -12034.403478* 0.1118 FIRE: 12 13:37:01 -12034.403777* 0.1043 FIRE: 13 13:37:01 -12034.404090* 0.0952 FIRE: 14 13:37:01 -12034.404390* 0.0849 FIRE: 15 13:37:01 -12034.404655* 0.0735 FIRE: 16 13:37:01 -12034.404896* 0.0601 FIRE: 17 13:37:01 -12034.405099* 0.0451 FIRE: 18 13:37:01 -12034.405271* 0.0509 FIRE: 19 13:37:01 -12034.405438* 0.0553 FIRE: 20 13:37:01 -12034.405629* 0.0532 FIRE: 21 13:37:01 -12034.405846* 0.0424 FIRE: 22 13:37:01 -12034.406038* 0.0256 FIRE: 23 13:37:01 -12034.406111* 0.0192 FIRE: 24 13:37:01 -12034.406115* 0.0189 FIRE: 25 13:37:02 -12034.406121* 0.0182 FIRE: 26 13:37:02 -12034.406129* 0.0173 FIRE: 27 13:37:02 -12034.406140* 0.0161 FIRE: 28 13:37:02 -12034.406152* 0.0147 FIRE: 29 13:37:02 -12034.406165* 0.0131 FIRE: 30 13:37:02 -12034.406179* 0.0114 FIRE: 31 13:37:02 -12034.406194* 0.0094 FIRE: 32 13:37:02 -12034.406211* 0.0093 FIRE: 33 13:37:02 -12034.406229* 0.0094 FIRE: 34 13:37:02 -12034.406247* 0.0089 FIRE: 35 13:37:03 -12034.406265* 0.0076 FIRE: 36 13:37:03 -12034.406281* 0.0055 FIRE: 37 13:37:03 -12034.406294* 0.0053 FIRE: 38 13:37:03 -12034.406303* 0.0059 FIRE: 39 13:37:03 -12034.406309* 0.0074 FIRE: 40 13:37:03 -12034.406313* 0.0074 FIRE: 41 13:37:03 -12034.406316* 0.0062 FIRE: 42 13:37:03 -12034.406316* 0.0061 FIRE: 43 13:37:03 -12034.406318* 0.0059 FIRE: 44 13:37:03 -12034.406319* 0.0056 FIRE: 45 13:37:04 -12034.406321* 0.0051 FIRE: 46 13:37:04 -12034.406323* 0.0046 FIRE: 47 13:37:04 -12034.406324* 0.0040 FIRE: 48 13:37:04 -12034.406326* 0.0033 FIRE: 49 13:37:04 -12034.406328* 0.0025 FIRE: 50 13:37:04 -12034.406329* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.618342 Iterations: 329 Function evaluations: 614 Current VFE: 27.618341716153736 Energy of Supercell: -12090.011169478048 Unrelaxed Cell Volume: 12048.607859761147 Current Relaxed Cell Volume: 12047.572026584578 Current Relaxation Volume: 1.0358331765692128 Current Cell: [[ 2.04232774e+01 0.00000000e+00 0.00000000e+00] [-1.02116385e+01 1.76870769e+01 0.00000000e+00] [ 1.01125089e-06 -3.59311663e-07 3.33517042e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:44 -12034.406691* 0.0023 FIRE: 1 13:37:44 -12034.406692* 0.0010 FIRE: 2 13:37:44 -12034.406692* 0.0013 FIRE: 3 13:37:44 -12034.406692* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.618340 Iterations: 158 Function evaluations: 348 Current VFE: 27.61834025432836 Energy of Supercell: -12090.011169478048 Unrelaxed Cell Volume: 12048.607859761147 Current Relaxed Cell Volume: 12047.570525526497 Current Relaxation Volume: 1.0373342346501886 Current Cell: [[ 2.04232765e+01 0.00000000e+00 0.00000000e+00] [-1.02116386e+01 1.76870763e+01 0.00000000e+00] [ 1.04536351e-06 -3.60469037e-07 3.33517026e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:01 -12034.406692* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.618340 Iterations: 166 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:17 -12034.406692* 0.0010 FIRE: 1 13:38:17 -12034.406692* 0.0003 FIRE: 2 13:38:17 -12034.406692* 0.0008 FIRE: 3 13:38:17 -12034.406692* 0.0006 FIRE: 4 13:38:17 -12034.406692* 0.0002 FIRE: 5 13:38:17 -12034.406692* 0.0002 FIRE: 6 13:38:17 -12034.406692* 0.0002 FIRE: 7 13:38:17 -12034.406692* 0.0002 FIRE: 8 13:38:17 -12034.406692* 0.0001 FIRE: 9 13:38:17 -12034.406692* 0.0001 FIRE: 10 13:38:17 -12034.406692* 0.0001 FIRE: 11 13:38:17 -12034.406692* 0.0001 FIRE: 12 13:38:17 -12034.406692* 0.0001 FIRE: 13 13:38:17 -12034.406692* 0.0001 FIRE: 14 13:38:17 -12034.406692* 0.0001 FIRE: 15 13:38:17 -12034.406692* 0.0001 FIRE: 16 13:38:17 -12034.406692* 0.0001 FIRE: 17 13:38:17 -12034.406692* 0.0001 FIRE: 18 13:38:17 -12034.406692* 0.0001 FIRE: 19 13:38:17 -12034.406692* 0.0001 FIRE: 20 13:38:17 -12034.406692* 0.0000 Optimization terminated successfully. Current function value: 27.618340 Iterations: 228 Function evaluations: 495 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 27.6183400562295 Vacancy Formation Energy (unrelaxed): 27.986136966375852 Unrelaxed Cell Volume: 12048.607859761147 Relaxed Cell Volume: 12047.570525526497 Relaxation Volume: 1.0373342346501886 Relaxed Cell Vector: [20.423276664882273, -10.211638678763743, 17.687076695366983, 1.0649249470645915e-06, -3.6533975227725465e-07, 33.3517024142641] Unrelaxed Cell Vector: [20.42385585321763, -10.211927926608816, 17.687578012117967, 0.0, 0.0, 33.35268216157962] Relaxed Cell: [[ 2.04232767e+01 0.00000000e+00 0.00000000e+00] [-1.02116387e+01 1.76870767e+01 0.00000000e+00] [ 1.06492495e-06 -3.65339752e-07 3.33517024e+01]] Unrelaxed Cell: [[ 20.42385585 0. 0. ] [-10.21192793 17.68757801 0. ] [ 0. 0. 33.35268216]] Supercell Size: 7 Unrelaxed Cell: [[ 23.82783183 0. 0. ] [-11.91391591 20.63550768 0. ] [ 0. 0. 38.91146252]] Unrelaxed Cell Vector: [23.8278318287539, -11.91391591437695, 20.635507680804295, 0.0, 0.0, 38.91146252184289] Unrelaxed Cell Energy: -19198.489958932998 Energy of Unrelaxed Cell With Vacancy: -19198.489958932998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:38:40 -19142.517685* 2.5433 FIRE: 1 13:38:40 -19142.773695* 1.0803 FIRE: 2 13:38:40 -19142.845852* 0.5188 FIRE: 3 13:38:40 -19142.871452* 0.3161 FIRE: 4 13:38:40 -19142.873552* 0.2810 FIRE: 5 13:38:40 -19142.876830* 0.2169 FIRE: 6 13:38:40 -19142.879924* 0.1379 FIRE: 7 13:38:40 -19142.881786* 0.1073 FIRE: 8 13:38:40 -19142.882375* 0.1234 FIRE: 9 13:38:40 -19142.882482* 0.1217 FIRE: 10 13:38:40 -19142.882684* 0.1184 FIRE: 11 13:38:40 -19142.882962* 0.1134 FIRE: 12 13:38:40 -19142.883290* 0.1070 FIRE: 13 13:38:40 -19142.883639* 0.0993 FIRE: 14 13:38:40 -19142.883981* 0.0903 FIRE: 15 13:38:40 -19142.884295* 0.0804 FIRE: 16 13:38:40 -19142.884595* 0.0687 FIRE: 17 13:38:40 -19142.884870* 0.0555 FIRE: 18 13:38:40 -19142.885127* 0.0549 FIRE: 19 13:38:40 -19142.885389* 0.0596 FIRE: 20 13:38:40 -19142.885680* 0.0576 FIRE: 21 13:38:40 -19142.885996* 0.0464 FIRE: 22 13:38:40 -19142.886275* 0.0250 FIRE: 23 13:38:40 -19142.886401* 0.0114 FIRE: 24 13:38:40 -19142.886404* 0.0112 FIRE: 25 13:38:40 -19142.886409* 0.0108 FIRE: 26 13:38:40 -19142.886417* 0.0104 FIRE: 27 13:38:40 -19142.886426* 0.0100 FIRE: 28 13:38:40 -19142.886436* 0.0094 FIRE: 29 13:38:40 -19142.886447* 0.0088 FIRE: 30 13:38:40 -19142.886458* 0.0081 FIRE: 31 13:38:40 -19142.886471* 0.0072 FIRE: 32 13:38:40 -19142.886484* 0.0064 FIRE: 33 13:38:40 -19142.886499* 0.0062 FIRE: 34 13:38:40 -19142.886515* 0.0057 FIRE: 35 13:38:41 -19142.886531* 0.0048 FIRE: 36 13:38:41 -19142.886547* 0.0043 FIRE: 37 13:38:41 -19142.886561* 0.0041 FIRE: 38 13:38:41 -19142.886574* 0.0046 FIRE: 39 13:38:41 -19142.886586* 0.0058 FIRE: 40 13:38:41 -19142.886599* 0.0063 FIRE: 41 13:38:41 -19142.886609* 0.0054 FIRE: 42 13:38:41 -19142.886615* 0.0029 FIRE: 43 13:38:41 -19142.886614* 0.0026 FIRE: 44 13:38:41 -19142.886614* 0.0025 FIRE: 45 13:38:41 -19142.886615* 0.0023 FIRE: 46 13:38:41 -19142.886615* 0.0021 FIRE: 47 13:38:41 -19142.886616* 0.0018 FIRE: 48 13:38:41 -19142.886617* 0.0015 FIRE: 49 13:38:41 -19142.886617* 0.0013 FIRE: 50 13:38:41 -19142.886618* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.616974 Iterations: 283 Function evaluations: 533 Current VFE: 27.616973785574373 Energy of Supercell: -19198.489958932998 Unrelaxed Cell Volume: 19132.743036565123 Current Relaxed Cell Volume: 19131.703783955607 Current Relaxation Volume: 1.0392526095165522 Current Cell: [[ 2.38274022e+01 0.00000000e+00 0.00000000e+00] [-1.19137007e+01 2.06351361e+01 0.00000000e+00] [-1.54394775e-05 6.36106667e-06 3.89107511e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:17 -19142.886848* 0.0019 FIRE: 1 13:39:17 -19142.886849* 0.0015 FIRE: 2 13:39:17 -19142.886850* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.616972 Iterations: 158 Function evaluations: 350 Current VFE: 27.61697236672262 Energy of Supercell: -19198.489958932998 Unrelaxed Cell Volume: 19132.743036565123 Current Relaxed Cell Volume: 19131.70306991732 Current Relaxation Volume: 1.039966647804249 Current Cell: [[ 2.38274022e+01 0.00000000e+00 0.00000000e+00] [-1.19137011e+01 2.06351350e+01 0.00000000e+00] [-1.50754112e-05 6.61721101e-06 3.89107519e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:40 -19142.886850* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 27.616972 Iterations: 148 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:04 -19142.886850* 0.0009 FIRE: 1 13:40:04 -19142.886850* 0.0008 FIRE: 2 13:40:04 -19142.886851* 0.0005 FIRE: 3 13:40:04 -19142.886851* 0.0007 FIRE: 4 13:40:04 -19142.886851* 0.0005 FIRE: 5 13:40:04 -19142.886851* 0.0002 FIRE: 6 13:40:04 -19142.886851* 0.0002 FIRE: 7 13:40:04 -19142.886851* 0.0002 FIRE: 8 13:40:04 -19142.886851* 0.0002 FIRE: 9 13:40:04 -19142.886851* 0.0001 FIRE: 10 13:40:04 -19142.886851* 0.0001 FIRE: 11 13:40:04 -19142.886851* 0.0001 FIRE: 12 13:40:04 -19142.886851* 0.0001 FIRE: 13 13:40:04 -19142.886851* 0.0001 FIRE: 14 13:40:04 -19142.886851* 0.0001 FIRE: 15 13:40:04 -19142.886851* 0.0001 FIRE: 16 13:40:04 -19142.886851* 0.0001 FIRE: 17 13:40:04 -19142.886851* 0.0001 FIRE: 18 13:40:04 -19142.886851* 0.0001 FIRE: 19 13:40:04 -19142.886851* 0.0001 FIRE: 20 13:40:04 -19142.886851* 0.0001 Optimization terminated successfully. Current function value: 27.616971 Iterations: 203 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 27.616970602619404 Vacancy Formation Energy (unrelaxed): 27.986136966337654 Unrelaxed Cell Volume: 19132.743036565123 Relaxed Cell Volume: 19131.70306991732 Relaxation Volume: 1.039966647804249 Relaxed Cell Vector: [23.827401750491575, -11.91370085405622, 20.63513541302252, -1.4922785668788793e-05, 6.678282576207526e-06, 38.910751088176504] Unrelaxed Cell Vector: [23.8278318287539, -11.91391591437695, 20.635507680804295, 0.0, 0.0, 38.91146252184289] Relaxed Cell: [[ 2.38274018e+01 0.00000000e+00 0.00000000e+00] [-1.19137009e+01 2.06351354e+01 0.00000000e+00] [-1.49227857e-05 6.67828258e-06 3.89107511e+01]] Unrelaxed Cell: [[ 23.82783183 0. 0. ] [-11.91391591 20.63550768 0. ] [ 0. 0. 38.91146252]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [27.986136966369486, 27.986136966375852, 27.986136966337654] Formation Energy By Size: [27.621736587459054, 27.6183400562295, 27.616970602619404] Relaxation Volume By Size: [1.028459431493502, 1.0373342346501886, 1.039966647804249] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [27.98613697 27.98613697] Fitting Results: (array([ 2.7986137e+01, -1.8872580e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [27.62173659 27.61834006] Fitting Results: (array([27.61367449, 1.00776201]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.02845943 1.03733423] Fitting Results: (array([ 1.0495249 , -2.63318335]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [27.98613697 27.98613697] Fitting Results: (array([2.79861370e+01, 2.22845745e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [27.61834006 27.6169706 ] Fitting Results: (array([27.61464145, 0.79889826]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.03733423 1.03996665] Fitting Results: (array([ 1.04444382, -1.53567107]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [27.98613697 27.98613697 27.98613697] Fitting Results: (array([2.79861370e+01, 5.12859989e-09]), array([4.85719986e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [27.62173659 27.61834006 27.6169706 ] Fitting Results: (array([27.61410798, 0.94713639]), array([3.62662705e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.02845943 1.03733423 1.03996665] Fitting Results: (array([ 1.04724706, -2.31461506]), array([1.00137218e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [27.98613697 27.98613697 27.98613697] Fitting Results: (array([ 2.79861370e+01, 1.51922766e-07, -6.25785568e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [27.62173659 27.61834006 27.6169706 ] Fitting Results: (array([27.6156552 , -0.32129581, 5.40734407]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.02845943 1.03733423 1.03996665] Fitting Results: (array([ 1.03911689, 4.35059087, -28.41386532]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [27.98613697 27.98613697 27.98613697] Fitting Results: (array([ 2.79861370e+01, 8.14216914e-08, -1.46700182e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [27.62173659 27.61834006 27.6169706 ] Fitting Results: (array([27.61537703, 0.2878962 , 12.67620089]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.02845943 1.03733423 1.03996665] Fitting Results: (array([ 1.04057858, 1.1494815 , -66.6093854 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [27.98613697 27.98613697 27.98613697] Fitting Results: (array([ 2.79861370e+01, 5.81527698e-08, -4.75392423e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [27.62173659 27.61834006 27.6169706 ] Fitting Results: (array([27.6151959 , 0.48896038, 41.07813487]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.02845943 1.03733423 1.03996665] Fitting Results: (array([ 1.04153036e+00, 9.29534411e-02, -2.15852474e+02]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[27.986136966384596, 27.98613696627269], [27.98613696633443], [27.986136966155364], [27.98613696618755], [27.986136966208527]] Formation Energy Fits By Size: [[27.613674491353734, 27.614641453172318], [27.614107977989025], [27.615655203465977], [27.615377033597856], [27.615195903756362]] Relaxation Volume Fits By Size: [[1.049524898326956, 1.044443822932415], [1.0472470645654879], [1.0391168890510418], [1.040578582827638], [1.0415303622704084]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 27.98613696627269 "source-unit" "eV" "source-std-uncert-value" 1.7641032211847113e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.4039759755362717 "source-unit" "angstrom" } "host-b" { "source-value" 3.4039759755362713 "source-unit" "angstrom" } "host-c" { "source-value" 5.55878036026327 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 27.986136966384617 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.4039759755362717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4039759755362713 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.55878036026327 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 27.614641453172318 "source-unit" "eV" "source-std-uncert-value" 0.0010137518285819455 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.4039759755362717 "source-unit" "angstrom" } "host-b" { "source-value" 3.4039759755362713 "source-unit" "angstrom" } "host-c" { "source-value" 5.55878036026327 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } "reservoir-cohesive-potential-energy" { "source-value" 27.986136966384617 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.4039759755362717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.4039759755362713 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.55878036026327 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Hf" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.044443822932415 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00533643931115586 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.4039759755362717 "source-unit" "angstrom" } "host-b" { "source-value" 3.4039759755362713 "source-unit" "angstrom" } "host-c" { "source-value" 5.55878036026327 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Hf" ] } } ]