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: Zr hcp EAM_Dynamo_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 [3.248863998758546, 5.182483448180568] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.24431999 0. 0. ] [-8.12216 14.06799378 0. ] [ 0. 0. 25.91241724]] Unrelaxed Cell Vector: [16.24431999379273, -8.122159996896364, 14.06799378182798, 0.0, 0.0, 25.91241724090284] Unrelaxed Cell Energy: -1562.4840011005454 Energy of Unrelaxed Cell With Vacancy: -1562.4840011005454 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:04 -1554.416920* 0.1526 FIRE: 1 15:49:04 -1554.419116* 0.1451 FIRE: 2 15:49:04 -1554.423110* 0.1305 FIRE: 3 15:49:04 -1554.428190* 0.1096 FIRE: 4 15:49:04 -1554.433478* 0.0836 FIRE: 5 15:49:04 -1554.438117* 0.0543 FIRE: 6 15:49:04 -1554.441473* 0.0243 FIRE: 7 15:49:04 -1554.443284* 0.0223 FIRE: 8 15:49:04 -1554.443677* 0.0283 FIRE: 9 15:49:04 -1554.443724* 0.0277 FIRE: 10 15:49:04 -1554.443814* 0.0264 FIRE: 11 15:49:04 -1554.443939* 0.0246 FIRE: 12 15:49:04 -1554.444092* 0.0222 FIRE: 13 15:49:04 -1554.444261* 0.0194 FIRE: 14 15:49:04 -1554.444435* 0.0162 FIRE: 15 15:49:04 -1554.444601* 0.0127 FIRE: 16 15:49:04 -1554.444766* 0.0088 FIRE: 17 15:49:04 -1554.444914* 0.0076 FIRE: 18 15:49:04 -1554.445031* 0.0063 FIRE: 19 15:49:04 -1554.445109* 0.0081 FIRE: 20 15:49:04 -1554.445154* 0.0118 FIRE: 21 15:49:04 -1554.445184* 0.0143 FIRE: 22 15:49:04 -1554.445215* 0.0152 FIRE: 23 15:49:04 -1554.445259* 0.0142 FIRE: 24 15:49:04 -1554.445311* 0.0111 FIRE: 25 15:49:04 -1554.445354* 0.0088 FIRE: 26 15:49:04 -1554.445362* 0.0068 FIRE: 27 15:49:04 -1554.445368* 0.0065 FIRE: 28 15:49:04 -1554.445380* 0.0060 FIRE: 29 15:49:04 -1554.445395* 0.0053 FIRE: 30 15:49:04 -1554.445411* 0.0043 FIRE: 31 15:49:04 -1554.445426* 0.0033 FIRE: 32 15:49:04 -1554.445439* 0.0021 FIRE: 33 15:49:04 -1554.445448* 0.0018 FIRE: 34 15:49:04 -1554.445455* 0.0022 FIRE: 35 15:49:04 -1554.445459* 0.0023 FIRE: 36 15:49:04 -1554.445462* 0.0020 FIRE: 37 15:49:04 -1554.445464* 0.0020 FIRE: 38 15:49:04 -1554.445465* 0.0020 FIRE: 39 15:49:04 -1554.445466* 0.0019 FIRE: 40 15:49:04 -1554.445467* 0.0018 FIRE: 41 15:49:04 -1554.445468* 0.0016 FIRE: 42 15:49:04 -1554.445470* 0.0014 FIRE: 43 15:49:04 -1554.445471* 0.0012 FIRE: 44 15:49:04 -1554.445473* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786442 Iterations: 174 Function evaluations: 384 Current VFE: 1.786441728581849 Energy of Supercell: -1562.4840011005454 Unrelaxed Cell Volume: 5921.634959850145 Current Relaxed Cell Volume: 5915.334783380022 Current Relaxation Volume: 6.300176470123006 Current Cell: [[ 1.62388090e+01 0.00000000e+00 0.00000000e+00] [-8.11940432e+00 1.40632213e+01 0.00000000e+00] [-2.76292148e-06 1.16559340e-04 2.59024202e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:05 -1554.447623* 0.0021 FIRE: 1 15:49:05 -1554.447624* 0.0020 FIRE: 2 15:49:05 -1554.447626* 0.0017 FIRE: 3 15:49:05 -1554.447627* 0.0013 FIRE: 4 15:49:05 -1554.447629* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786436 Iterations: 251 Function evaluations: 490 Current VFE: 1.7864361716233361 Energy of Supercell: -1562.4840011005454 Unrelaxed Cell Volume: 5921.634959850145 Current Relaxed Cell Volume: 5915.326678829479 Current Relaxation Volume: 6.308281020666072 Current Cell: [[ 1.62388008e+01 0.00000000e+00 0.00000000e+00] [-8.11940014e+00 1.40632140e+01 0.00000000e+00] [-3.95664534e-06 4.05940463e-07 2.59024114e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:07 -1554.447629* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786436 Iterations: 172 Function evaluations: 371 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:08 -1554.447629* 0.0009 FIRE: 1 15:49:08 -1554.447629* 0.0009 FIRE: 2 15:49:08 -1554.447629* 0.0008 FIRE: 3 15:49:08 -1554.447630* 0.0006 FIRE: 4 15:49:08 -1554.447630* 0.0005 FIRE: 5 15:49:08 -1554.447631* 0.0003 FIRE: 6 15:49:08 -1554.447631* 0.0002 FIRE: 7 15:49:08 -1554.447631* 0.0003 FIRE: 8 15:49:08 -1554.447631* 0.0003 FIRE: 9 15:49:08 -1554.447632* 0.0003 FIRE: 10 15:49:08 -1554.447632* 0.0003 FIRE: 11 15:49:08 -1554.447632* 0.0002 FIRE: 12 15:49:08 -1554.447632* 0.0002 FIRE: 13 15:49:08 -1554.447632* 0.0002 FIRE: 14 15:49:08 -1554.447632* 0.0002 FIRE: 15 15:49:08 -1554.447632* 0.0002 FIRE: 16 15:49:08 -1554.447632* 0.0002 FIRE: 17 15:49:08 -1554.447632* 0.0001 FIRE: 18 15:49:08 -1554.447632* 0.0001 FIRE: 19 15:49:08 -1554.447632* 0.0001 FIRE: 20 15:49:08 -1554.447632* 0.0000 Optimization terminated successfully. Current function value: 1.786433 Iterations: 204 Function evaluations: 471 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.7864330647125826 Vacancy Formation Energy (unrelaxed): 1.8171448987961867 Unrelaxed Cell Volume: 5921.634959850145 Relaxed Cell Volume: 5915.326678829479 Relaxation Volume: 6.308281020666072 Relaxed Cell Vector: [16.238791044860683, -8.119395685016219, 14.063205279643391, -4.047821524175905e-06, 4.0799378960099293e-07, 25.902416617340585] Unrelaxed Cell Vector: [16.24431999379273, -8.122159996896364, 14.06799378182798, 0.0, 0.0, 25.91241724090284] Relaxed Cell: [[ 1.62387910e+01 0.00000000e+00 0.00000000e+00] [-8.11939569e+00 1.40632053e+01 0.00000000e+00] [-4.04782152e-06 4.07993790e-07 2.59024166e+01]] Unrelaxed Cell: [[16.24431999 0. 0. ] [-8.12216 14.06799378 0. ] [ 0. 0. 25.91241724]] Supercell Size: 6 Unrelaxed Cell: [[19.49318399 0. 0. ] [-9.746592 16.88159254 0. ] [ 0. 0. 31.09490069]] Unrelaxed Cell Vector: [19.493183992551277, -9.746591996275638, 16.881592538193573, 0.0, 0.0, 31.094900689083406] Unrelaxed Cell Energy: -2699.9723539020533 Energy of Unrelaxed Cell With Vacancy: -2699.9723539020533 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:09 -2691.905273* 0.1526 FIRE: 1 15:49:09 -2691.907469* 0.1451 FIRE: 2 15:49:09 -2691.911466* 0.1305 FIRE: 3 15:49:09 -2691.916556* 0.1096 FIRE: 4 15:49:09 -2691.921871* 0.0837 FIRE: 5 15:49:09 -2691.926569* 0.0544 FIRE: 6 15:49:09 -2691.930037* 0.0244 FIRE: 7 15:49:09 -2691.932037* 0.0223 FIRE: 8 15:49:09 -2691.932726* 0.0282 FIRE: 9 15:49:09 -2691.932779* 0.0275 FIRE: 10 15:49:09 -2691.932880* 0.0262 FIRE: 11 15:49:09 -2691.933022* 0.0244 FIRE: 12 15:49:09 -2691.933194* 0.0220 FIRE: 13 15:49:09 -2691.933384* 0.0191 FIRE: 14 15:49:09 -2691.933579* 0.0158 FIRE: 15 15:49:09 -2691.933766* 0.0122 FIRE: 16 15:49:09 -2691.933950* 0.0082 FIRE: 17 15:49:09 -2691.934114* 0.0058 FIRE: 18 15:49:09 -2691.934241* 0.0049 FIRE: 19 15:49:09 -2691.934322* 0.0081 FIRE: 20 15:49:09 -2691.934365* 0.0119 FIRE: 21 15:49:09 -2691.934389* 0.0145 FIRE: 22 15:49:09 -2691.934396* 0.0143 FIRE: 23 15:49:09 -2691.934409* 0.0139 FIRE: 24 15:49:09 -2691.934428* 0.0132 FIRE: 25 15:49:09 -2691.934451* 0.0124 FIRE: 26 15:49:09 -2691.934477* 0.0114 FIRE: 27 15:49:09 -2691.934505* 0.0102 FIRE: 28 15:49:09 -2691.934533* 0.0089 FIRE: 29 15:49:09 -2691.934563* 0.0073 FIRE: 30 15:49:09 -2691.934593* 0.0054 FIRE: 31 15:49:09 -2691.934620* 0.0034 FIRE: 32 15:49:09 -2691.934643* 0.0025 FIRE: 33 15:49:09 -2691.934661* 0.0031 FIRE: 34 15:49:09 -2691.934675* 0.0034 FIRE: 35 15:49:09 -2691.934689* 0.0044 FIRE: 36 15:49:09 -2691.934707* 0.0052 FIRE: 37 15:49:09 -2691.934731* 0.0052 FIRE: 38 15:49:09 -2691.934758* 0.0042 FIRE: 39 15:49:09 -2691.934782* 0.0025 FIRE: 40 15:49:09 -2691.934793* 0.0016 FIRE: 41 15:49:09 -2691.934793* 0.0015 FIRE: 42 15:49:09 -2691.934794* 0.0013 FIRE: 43 15:49:09 -2691.934795* 0.0011 FIRE: 44 15:49:09 -2691.934797* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786370 Iterations: 182 Function evaluations: 399 Current VFE: 1.7863695717592236 Energy of Supercell: -2699.9723539020533 Unrelaxed Cell Volume: 10232.585210621059 Current Relaxed Cell Volume: 10226.271877999754 Current Relaxation Volume: 6.313332621304653 Current Cell: [[ 1.94893306e+01 0.00000000e+00 0.00000000e+00] [-9.74466537e+00 1.68782543e+01 0.00000000e+00] [ 1.18538771e-04 1.05365126e-05 3.10880074e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:11 -2691.936048* 0.0015 FIRE: 1 15:49:11 -2691.936049* 0.0014 FIRE: 2 15:49:11 -2691.936050* 0.0012 FIRE: 3 15:49:11 -2691.936051* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786367 Iterations: 252 Function evaluations: 478 Current VFE: 1.7863670020169593 Energy of Supercell: -2699.9723539020533 Unrelaxed Cell Volume: 10232.585210621059 Current Relaxed Cell Volume: 10226.268726450744 Current Relaxation Volume: 6.316484170314652 Current Cell: [[ 1.94893278e+01 0.00000000e+00 0.00000000e+00] [-9.74466502e+00 1.68782525e+01 0.00000000e+00] [-2.32657916e-06 8.97739658e-06 3.10880056e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:13 -2691.936051* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786367 Iterations: 185 Function evaluations: 383 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:15 -2691.936051* 0.0008 FIRE: 1 15:49:15 -2691.936051* 0.0008 FIRE: 2 15:49:15 -2691.936051* 0.0007 FIRE: 3 15:49:15 -2691.936052* 0.0005 FIRE: 4 15:49:15 -2691.936052* 0.0003 FIRE: 5 15:49:15 -2691.936052* 0.0002 FIRE: 6 15:49:15 -2691.936052* 0.0002 FIRE: 7 15:49:15 -2691.936052* 0.0003 FIRE: 8 15:49:15 -2691.936052* 0.0003 FIRE: 9 15:49:15 -2691.936052* 0.0003 FIRE: 10 15:49:15 -2691.936052* 0.0003 FIRE: 11 15:49:15 -2691.936053* 0.0002 FIRE: 12 15:49:15 -2691.936053* 0.0002 FIRE: 13 15:49:15 -2691.936053* 0.0002 FIRE: 14 15:49:15 -2691.936053* 0.0001 FIRE: 15 15:49:15 -2691.936053* 0.0001 FIRE: 16 15:49:15 -2691.936053* 0.0001 FIRE: 17 15:49:15 -2691.936053* 0.0001 FIRE: 18 15:49:15 -2691.936053* 0.0001 FIRE: 19 15:49:15 -2691.936053* 0.0001 FIRE: 20 15:49:15 -2691.936053* 0.0001 Optimization terminated successfully. Current function value: 1.786365 Iterations: 223 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7863652191781512 Vacancy Formation Energy (unrelaxed): 1.817144898790957 Unrelaxed Cell Volume: 10232.585210621059 Relaxed Cell Volume: 10226.268726450744 Relaxation Volume: 6.316484170314652 Relaxed Cell Vector: [19.489323580134513, -9.744661654856216, 16.87824969610882, -2.381687144104767e-06, 8.944470263925016e-06, 31.08800453094078] Unrelaxed Cell Vector: [19.493183992551277, -9.746591996275638, 16.881592538193573, 0.0, 0.0, 31.094900689083406] Relaxed Cell: [[ 1.94893236e+01 0.00000000e+00 0.00000000e+00] [-9.74466165e+00 1.68782497e+01 0.00000000e+00] [-2.38168714e-06 8.94447026e-06 3.10880045e+01]] Unrelaxed Cell: [[19.49318399 0. 0. ] [-9.746592 16.88159254 0. ] [ 0. 0. 31.09490069]] Supercell Size: 7 Unrelaxed Cell: [[ 22.74204799 0. 0. ] [-11.371024 19.69519129 0. ] [ 0. 0. 36.27738414]] Unrelaxed Cell Vector: [22.742047991309825, -11.371023995654912, 19.69519129455917, 0.0, 0.0, 36.27738413726397] Unrelaxed Cell Energy: -4287.456099020656 Energy of Unrelaxed Cell With Vacancy: -4287.456099020656 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:17 -4279.389018* 0.1526 FIRE: 1 15:49:17 -4279.391214* 0.1451 FIRE: 2 15:49:17 -4279.395211* 0.1305 FIRE: 3 15:49:17 -4279.400302* 0.1096 FIRE: 4 15:49:17 -4279.405618* 0.0837 FIRE: 5 15:49:17 -4279.410322* 0.0544 FIRE: 6 15:49:17 -4279.413806* 0.0245 FIRE: 7 15:49:17 -4279.415843* 0.0223 FIRE: 8 15:49:17 -4279.416614* 0.0282 FIRE: 9 15:49:17 -4279.416671* 0.0275 FIRE: 10 15:49:17 -4279.416780* 0.0262 FIRE: 11 15:49:17 -4279.416934* 0.0244 FIRE: 12 15:49:17 -4279.417122* 0.0219 FIRE: 13 15:49:17 -4279.417332* 0.0190 FIRE: 14 15:49:17 -4279.417548* 0.0157 FIRE: 15 15:49:17 -4279.417759* 0.0122 FIRE: 16 15:49:17 -4279.417971* 0.0081 FIRE: 17 15:49:17 -4279.418167* 0.0061 FIRE: 18 15:49:17 -4279.418327* 0.0058 FIRE: 19 15:49:17 -4279.418442* 0.0081 FIRE: 20 15:49:17 -4279.418513* 0.0119 FIRE: 21 15:49:17 -4279.418558* 0.0145 FIRE: 22 15:49:17 -4279.418598* 0.0153 FIRE: 23 15:49:17 -4279.418648* 0.0140 FIRE: 24 15:49:17 -4279.418710* 0.0107 FIRE: 25 15:49:17 -4279.418769* 0.0059 FIRE: 26 15:49:17 -4279.418803* 0.0044 FIRE: 27 15:49:17 -4279.418812* 0.0043 FIRE: 28 15:49:17 -4279.418829* 0.0041 FIRE: 29 15:49:17 -4279.418852* 0.0037 FIRE: 30 15:49:17 -4279.418878* 0.0033 FIRE: 31 15:49:17 -4279.418905* 0.0028 FIRE: 32 15:49:17 -4279.418929* 0.0023 FIRE: 33 15:49:17 -4279.418951* 0.0020 FIRE: 34 15:49:17 -4279.418971* 0.0021 FIRE: 35 15:49:17 -4279.418987* 0.0022 FIRE: 36 15:49:17 -4279.419001* 0.0020 FIRE: 37 15:49:17 -4279.419010* 0.0013 FIRE: 38 15:49:17 -4279.419013* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786359 Iterations: 202 Function evaluations: 430 Current VFE: 1.7863588452610202 Energy of Supercell: -4287.456099020656 Unrelaxed Cell Volume: 16248.966329828785 Current Relaxed Cell Volume: 16242.643767235339 Current Relaxation Volume: 6.3225625934464915 Current Cell: [[ 2.27392036e+01 0.00000000e+00 0.00000000e+00] [-1.13696022e+01 1.96927292e+01 0.00000000e+00] [ 9.55371884e-05 4.93483418e-05 3.62723389e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:19 -4279.419804* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.786359 Iterations: 292 Function evaluations: 560 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:23 -4279.419804* 0.0009 FIRE: 1 15:49:23 -4279.419805* 0.0009 FIRE: 2 15:49:23 -4279.419807* 0.0008 FIRE: 3 15:49:23 -4279.419809* 0.0007 FIRE: 4 15:49:23 -4279.419812* 0.0005 FIRE: 5 15:49:23 -4279.419813* 0.0004 FIRE: 6 15:49:23 -4279.419815* 0.0003 FIRE: 7 15:49:23 -4279.419816* 0.0005 FIRE: 8 15:49:23 -4279.419816* 0.0005 FIRE: 9 15:49:23 -4279.419816* 0.0005 FIRE: 10 15:49:23 -4279.419817* 0.0006 FIRE: 11 15:49:23 -4279.419817* 0.0005 FIRE: 12 15:49:23 -4279.419818* 0.0006 FIRE: 13 15:49:23 -4279.419818* 0.0005 FIRE: 14 15:49:23 -4279.419818* 0.0003 FIRE: 15 15:49:23 -4279.419818* 0.0003 FIRE: 16 15:49:23 -4279.419819* 0.0003 FIRE: 17 15:49:23 -4279.419819* 0.0002 FIRE: 18 15:49:23 -4279.419819* 0.0002 FIRE: 19 15:49:23 -4279.419819* 0.0001 FIRE: 20 15:49:23 -4279.419819* 0.0002 Optimization terminated successfully. Current function value: 1.786344 Iterations: 356 Function evaluations: 665 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.786343558079352 Vacancy Formation Energy (unrelaxed): 1.8171448987932308 Unrelaxed Cell Volume: 16248.966329828785 Relaxed Cell Volume: 16242.643767235339 Relaxation Volume: 6.3225625934464915 Relaxed Cell Vector: [22.73920302792279, -11.36960130372136, 19.692726857002306, -7.446565382446768e-07, 7.890681019752917e-07, 36.272333429374456] Unrelaxed Cell Vector: [22.742047991309825, -11.371023995654912, 19.69519129455917, 0.0, 0.0, 36.27738413726397] Relaxed Cell: [[ 2.27392030e+01 0.00000000e+00 0.00000000e+00] [-1.13696013e+01 1.96927269e+01 0.00000000e+00] [-7.44656538e-07 7.89068102e-07 3.62723334e+01]] Unrelaxed Cell: [[ 22.74204799 0. 0. ] [-11.371024 19.69519129 0. ] [ 0. 0. 36.27738414]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8171448987961867, 1.817144898790957, 1.8171448987932308] Formation Energy By Size: [1.7864330647125826, 1.7863652191781512, 1.786343558079352] Relaxation Volume By Size: [6.308281020666072, 6.316484170314652, 6.3225625934464915] [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: [1.8171449 1.8171449] Fitting Results: (array([1.81714490e+00, 1.55156537e-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: [1.78643306 1.78636522] Fitting Results: (array([1.78627202, 0.02012999]), 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: [6.30828102 6.31648417] Fitting Results: (array([ 6.32775223, -2.43390154]), 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: [1.8171449 1.8171449] Fitting Results: (array([ 1.81714490e+00, -1.32647149e-09]), 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: [1.78636522 1.78634356] Fitting Results: (array([1.78630672, 0.01263644]), 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: [6.31648417 6.32256259] Fitting Results: (array([ 6.3329007 , -3.54597018]), 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: [1.8171449 1.8171449 1.8171449] Fitting Results: (array([1.81714490e+00, 7.16180128e-10]), array([6.88579392e-24]), 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: [1.78643306 1.78636522 1.78634356] Fitting Results: (array([1.78628758, 0.01795488]), array([4.66823545e-11]), 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: [6.30828102 6.31648417 6.32256259] Fitting Results: (array([ 6.33006028, -2.75669503]), array([1.02811082e-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: [1.8171449 1.8171449 1.8171449] Fitting Results: (array([ 1.81714490e+00, -1.67618636e-08, 7.45091427e-08]), 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: [1.78643306 1.78636522 1.78634356] Fitting Results: (array([ 1.78634309, -0.02755358, 0.19400322]), 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: [6.30828102 6.31648417 6.32256259] Fitting Results: (array([ 6.33829828, -9.51030186, 28.79071962]), 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: [1.8171449 1.8171449 1.8171449] Fitting Results: (array([ 1.81714490e+00, -8.36765489e-09, 1.74668534e-07]), 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: [1.78643306 1.78636522 1.78634356] Fitting Results: (array([ 1.78633311, -0.00569716, 0.45479328]), 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: [6.30828102 6.31648417 6.32256259] Fitting Results: (array([ 6.3368172 , -6.26673604, 67.49282849]), 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: [1.8171449 1.8171449 1.8171449] Fitting Results: (array([ 1.81714490e+00, -5.59714130e-09, 5.66025867e-07]), 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: [1.78643306 1.78636522 1.78634356] Fitting Results: (array([1.78632661e+00, 1.51657022e-03, 1.47379013e+00]), 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: [6.30828102 6.31648417 6.32256259] Fitting Results: (array([ 6.3358528 , -5.19619521, 218.71533399]), 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: [[1.8171448987837742, 1.817144898797098], [1.8171448987897474], [1.8171448988110663], [1.8171448988072332], [1.8171448988047383]] Formation Energy Fits By Size: [[1.7862720247627242, 1.786306717155411], [1.786287577278125], [1.7863430882122593], [1.7863331081095162], [1.7863266095824102]] Relaxation Volume Fits By Size: [[6.327752233018747, 6.3329006989305645], [6.3300602777854715], [6.3382982841607], [6.336817203877891], [6.335852800944227]] [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" 1.817144898797098 "source-unit" "eV" "source-std-uncert-value" 1.5287181668106327e-05 } "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" 3.248863998758546 "source-unit" "angstrom" } "host-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "host-c" { "source-value" 5.182483448180568 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.249936004401651 "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" 3.248863998758546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182483448180568 "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" [ "Zr" ] } } { "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" 1.786306717155411 "source-unit" "eV" "source-std-uncert-value" 3.9453158297081237e-05 } "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" 3.248863998758546 "source-unit" "angstrom" } "host-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "host-c" { "source-value" 5.182483448180568 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.249936004401651 "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" 3.248863998758546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182483448180568 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.3329006989305645 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007214945686274941 } "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" 3.248863998758546 "source-unit" "angstrom" } "host-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "host-c" { "source-value" 5.182483448180568 "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" [ "Zr" ] } } ]