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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.403976001030378, 5.558780312723561] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.01988001 0. 0. ] [-8.50994 14.73964845 0. ] [ 0. 0. 27.79390156]] Unrelaxed Cell Vector: [17.01988000515189, -8.509940002575945, 14.739648453824358, 0.0, 0.0, 27.79390156361781] Unrelaxed Cell Energy: -6353.5798785706575 Energy of Unrelaxed Cell With Vacancy: -6353.5798785706575 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:58 -6302.751240* 2.3096 FIRE: 1 15:48:58 -6303.008538* 0.7192 FIRE: 2 15:48:58 -6303.051113* 0.4601 FIRE: 3 15:48:58 -6303.072889* 0.2086 FIRE: 4 15:48:58 -6303.073778* 0.1916 FIRE: 5 15:48:58 -6303.075265* 0.1606 FIRE: 6 15:48:58 -6303.076897* 0.1217 FIRE: 7 15:48:58 -6303.078263* 0.0913 FIRE: 8 15:48:58 -6303.079186* 0.0748 FIRE: 9 15:48:58 -6303.079767* 0.0763 FIRE: 10 15:48:58 -6303.080203* 0.0756 FIRE: 11 15:48:58 -6303.080607* 0.0702 FIRE: 12 15:48:58 -6303.080814* 0.0598 FIRE: 13 15:48:58 -6303.080840* 0.0583 FIRE: 14 15:48:58 -6303.080889* 0.0553 FIRE: 15 15:48:59 -6303.080955* 0.0510 FIRE: 16 15:48:59 -6303.081033* 0.0456 FIRE: 17 15:48:59 -6303.081116* 0.0394 FIRE: 18 15:48:59 -6303.081197* 0.0326 FIRE: 19 15:48:59 -6303.081270* 0.0258 FIRE: 20 15:48:59 -6303.081340* 0.0218 FIRE: 21 15:48:59 -6303.081401* 0.0183 FIRE: 22 15:48:59 -6303.081451* 0.0162 FIRE: 23 15:48:59 -6303.081490* 0.0140 FIRE: 24 15:48:59 -6303.081515* 0.0164 FIRE: 25 15:48:59 -6303.081521* 0.0160 FIRE: 26 15:48:59 -6303.081522* 0.0158 FIRE: 27 15:48:59 -6303.081525* 0.0153 FIRE: 28 15:48:59 -6303.081529* 0.0147 FIRE: 29 15:48:59 -6303.081534* 0.0138 FIRE: 30 15:48:59 -6303.081540* 0.0127 FIRE: 31 15:48:59 -6303.081547* 0.0115 FIRE: 32 15:48:59 -6303.081553* 0.0102 FIRE: 33 15:48:59 -6303.081560* 0.0087 FIRE: 34 15:48:59 -6303.081567* 0.0069 FIRE: 35 15:48:59 -6303.081574* 0.0056 FIRE: 36 15:48:59 -6303.081579* 0.0047 FIRE: 37 15:48:59 -6303.081584* 0.0035 FIRE: 38 15:48:59 -6303.081586* 0.0034 FIRE: 39 15:48:59 -6303.081587* 0.0038 FIRE: 40 15:48:59 -6303.081587* 0.0038 FIRE: 41 15:48:59 -6303.081587* 0.0037 FIRE: 42 15:48:59 -6303.081588* 0.0035 FIRE: 43 15:48:59 -6303.081588* 0.0034 FIRE: 44 15:48:59 -6303.081589* 0.0031 FIRE: 45 15:48:59 -6303.081589* 0.0029 FIRE: 46 15:48:59 -6303.081590* 0.0026 FIRE: 47 15:48:59 -6303.081591* 0.0023 FIRE: 48 15:48:59 -6303.081591* 0.0019 FIRE: 49 15:48:59 -6303.081592* 0.0015 FIRE: 50 15:48:59 -6303.081593* 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: 25.083409 Iterations: 389 Function evaluations: 719 Current VFE: 25.08340919420607 Energy of Supercell: -6353.5798785706575 Unrelaxed Cell Volume: 6972.574037728901 Current Relaxed Cell Volume: 6971.546878777752 Current Relaxation Volume: 1.0271589511494312 Current Cell: [[ 1.70190671e+01 0.00000000e+00 0.00000000e+00] [-8.50953391e+00 1.47389443e+01 0.00000000e+00] [-2.04555573e-07 6.25450953e-07 2.77924622e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:18 -6303.082150* 0.0035 FIRE: 1 15:49:18 -6303.082151* 0.0016 FIRE: 2 15:49:18 -6303.082152* 0.0022 FIRE: 3 15:49:18 -6303.082153* 0.0014 FIRE: 4 15:49:18 -6303.082153* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.083406 Iterations: 173 Function evaluations: 377 Current VFE: 25.083406220359393 Energy of Supercell: -6353.5798785706575 Unrelaxed Cell Volume: 6972.574037728901 Current Relaxed Cell Volume: 6971.545123060564 Current Relaxation Volume: 1.0289146683371655 Current Cell: [[ 1.70190670e+01 0.00000000e+00 0.00000000e+00] [-8.50953368e+00 1.47389438e+01 0.00000000e+00] [-2.04202055e-07 6.41869476e-07 2.77924563e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:27 -6303.082153* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.083406 Iterations: 159 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:36 -6303.082153* 0.0009 FIRE: 1 15:49:36 -6303.082153* 0.0005 FIRE: 2 15:49:36 -6303.082153* 0.0003 FIRE: 3 15:49:36 -6303.082153* 0.0001 FIRE: 4 15:49:36 -6303.082153* 0.0001 FIRE: 5 15:49:36 -6303.082153* 0.0001 FIRE: 6 15:49:36 -6303.082153* 0.0001 FIRE: 7 15:49:36 -6303.082153* 0.0001 FIRE: 8 15:49:36 -6303.082153* 0.0001 FIRE: 9 15:49:36 -6303.082153* 0.0001 FIRE: 10 15:49:36 -6303.082153* 0.0001 FIRE: 11 15:49:36 -6303.082153* 0.0000 FIRE: 12 15:49:36 -6303.082153* 0.0000 FIRE: 13 15:49:36 -6303.082153* 0.0000 FIRE: 14 15:49:36 -6303.082153* 0.0000 FIRE: 15 15:49:36 -6303.082153* 0.0000 FIRE: 16 15:49:37 -6303.082153* 0.0000 FIRE: 17 15:49:37 -6303.082153* 0.0000 FIRE: 18 15:49:37 -6303.082153* 0.0000 FIRE: 19 15:49:37 -6303.082153* 0.0000 FIRE: 20 15:49:37 -6303.082153* 0.0000 Optimization terminated successfully. Current function value: 25.083406 Iterations: 194 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 25.0834061168689 Vacancy Formation Energy (unrelaxed): 25.414319514305134 Unrelaxed Cell Volume: 6972.574037728901 Relaxed Cell Volume: 6971.545123060564 Relaxation Volume: 1.0289146683371655 Relaxed Cell Vector: [17.019066449462017, -8.509532591140697, 14.738944312427044, -1.985347194145234e-07, 6.66826860784923e-07, 27.79245682249273] Unrelaxed Cell Vector: [17.01988000515189, -8.509940002575945, 14.739648453824358, 0.0, 0.0, 27.79390156361781] Relaxed Cell: [[ 1.70190664e+01 0.00000000e+00 0.00000000e+00] [-8.50953259e+00 1.47389443e+01 0.00000000e+00] [-1.98534719e-07 6.66826861e-07 2.77924568e+01]] Unrelaxed Cell: [[17.01988001 0. 0. ] [-8.50994 14.73964845 0. ] [ 0. 0. 27.79390156]] Supercell Size: 6 Unrelaxed Cell: [[ 20.42385601 0. 0. ] [-10.211928 17.68757814 0. ] [ 0. 0. 33.35268188]] Unrelaxed Cell Vector: [20.42385600618227, -10.211928003091135, 17.68757814458923, 0.0, 0.0, 33.352681876341364] Unrelaxed Cell Energy: -10978.986030167265 Energy of Unrelaxed Cell With Vacancy: -10978.986030167265 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:49:48 -10928.157391* 2.3096 FIRE: 1 15:49:48 -10928.414872* 0.7131 FIRE: 2 15:49:48 -10928.457324* 0.4477 FIRE: 3 15:49:48 -10928.479877* 0.2042 FIRE: 4 15:49:48 -10928.480881* 0.1889 FIRE: 5 15:49:48 -10928.482587* 0.1612 FIRE: 6 15:49:48 -10928.484526* 0.1268 FIRE: 7 15:49:48 -10928.486263* 0.1141 FIRE: 8 15:49:48 -10928.487588* 0.1091 FIRE: 9 15:49:48 -10928.488562* 0.0965 FIRE: 10 15:49:48 -10928.489342* 0.0757 FIRE: 11 15:49:48 -10928.490026* 0.0541 FIRE: 12 15:49:48 -10928.490368* 0.0396 FIRE: 13 15:49:48 -10928.490388* 0.0384 FIRE: 14 15:49:48 -10928.490427* 0.0361 FIRE: 15 15:49:48 -10928.490480* 0.0328 FIRE: 16 15:49:48 -10928.490542* 0.0287 FIRE: 17 15:49:48 -10928.490607* 0.0244 FIRE: 18 15:49:48 -10928.490671* 0.0196 FIRE: 19 15:49:49 -10928.490728* 0.0159 FIRE: 20 15:49:49 -10928.490781* 0.0147 FIRE: 21 15:49:49 -10928.490828* 0.0128 FIRE: 22 15:49:49 -10928.490867* 0.0123 FIRE: 23 15:49:49 -10928.490899* 0.0107 FIRE: 24 15:49:49 -10928.490927* 0.0120 FIRE: 25 15:49:49 -10928.490947* 0.0129 FIRE: 26 15:49:49 -10928.490959* 0.0124 FIRE: 27 15:49:49 -10928.490961* 0.0122 FIRE: 28 15:49:49 -10928.490965* 0.0117 FIRE: 29 15:49:49 -10928.490972* 0.0110 FIRE: 30 15:49:49 -10928.490979* 0.0101 FIRE: 31 15:49:49 -10928.490987* 0.0094 FIRE: 32 15:49:49 -10928.490996* 0.0090 FIRE: 33 15:49:49 -10928.491005* 0.0084 FIRE: 34 15:49:49 -10928.491014* 0.0076 FIRE: 35 15:49:49 -10928.491023* 0.0066 FIRE: 36 15:49:49 -10928.491031* 0.0052 FIRE: 37 15:49:49 -10928.491036* 0.0034 FIRE: 38 15:49:49 -10928.491040* 0.0030 FIRE: 39 15:49:49 -10928.491041* 0.0045 FIRE: 40 15:49:49 -10928.491041* 0.0044 FIRE: 41 15:49:49 -10928.491042* 0.0043 FIRE: 42 15:49:49 -10928.491043* 0.0041 FIRE: 43 15:49:49 -10928.491043* 0.0039 FIRE: 44 15:49:49 -10928.491044* 0.0036 FIRE: 45 15:49:49 -10928.491045* 0.0033 FIRE: 46 15:49:49 -10928.491047* 0.0029 FIRE: 47 15:49:49 -10928.491048* 0.0025 FIRE: 48 15:49:49 -10928.491049* 0.0021 FIRE: 49 15:49:49 -10928.491051* 0.0019 FIRE: 50 15:49:49 -10928.491052* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.080330 Iterations: 248 Function evaluations: 502 Current VFE: 25.08033022734344 Energy of Supercell: -10978.986030167265 Unrelaxed Cell Volume: 12048.607937195551 Current Relaxed Cell Volume: 12047.572337688078 Current Relaxation Volume: 1.0355995074733073 Current Cell: [[ 2.04232778e+01 0.00000000e+00 0.00000000e+00] [-1.02116392e+01 1.76870754e+01 0.00000000e+00] [ 3.23664246e-05 6.09847222e-05 3.33517073e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:10 -10928.491380* 0.0019 FIRE: 1 15:50:10 -10928.491383* 0.0015 FIRE: 2 15:50:10 -10928.491386* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.080324 Iterations: 249 Function evaluations: 489 Current VFE: 25.080324362685133 Energy of Supercell: -10978.986030167265 Unrelaxed Cell Volume: 12048.607937195551 Current Relaxed Cell Volume: 12047.57109527255 Current Relaxation Volume: 1.0368419230017025 Current Cell: [[ 2.04232766e+01 0.00000000e+00 0.00000000e+00] [-1.02116381e+01 1.76870762e+01 0.00000000e+00] [ 1.02079828e-06 1.24706551e-06 3.33517042e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:29 -10928.491386* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.080324 Iterations: 154 Function evaluations: 335 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:42 -10928.491386* 0.0010 FIRE: 1 15:50:42 -10928.491387* 0.0008 FIRE: 2 15:50:42 -10928.491388* 0.0011 FIRE: 3 15:50:42 -10928.491389* 0.0004 FIRE: 4 15:50:42 -10928.491389* 0.0004 FIRE: 5 15:50:42 -10928.491389* 0.0003 FIRE: 6 15:50:42 -10928.491389* 0.0002 FIRE: 7 15:50:42 -10928.491389* 0.0002 FIRE: 8 15:50:42 -10928.491389* 0.0002 FIRE: 9 15:50:42 -10928.491389* 0.0003 FIRE: 10 15:50:42 -10928.491389* 0.0002 FIRE: 11 15:50:42 -10928.491389* 0.0001 FIRE: 12 15:50:42 -10928.491389* 0.0001 FIRE: 13 15:50:42 -10928.491389* 0.0001 FIRE: 14 15:50:42 -10928.491389* 0.0000 FIRE: 15 15:50:42 -10928.491389* 0.0000 FIRE: 16 15:50:42 -10928.491389* 0.0000 FIRE: 17 15:50:42 -10928.491389* 0.0000 FIRE: 18 15:50:42 -10928.491389* 0.0000 FIRE: 19 15:50:42 -10928.491389* 0.0000 FIRE: 20 15:50:42 -10928.491389* 0.0000 Optimization terminated successfully. Current function value: 25.080322 Iterations: 207 Function evaluations: 463 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 25.08032170912702 Vacancy Formation Energy (unrelaxed): 25.414319514267845 Unrelaxed Cell Volume: 12048.607937195551 Relaxed Cell Volume: 12047.57109527255 Relaxation Volume: 1.0368419230017025 Relaxed Cell Vector: [20.42327674322309, -10.211638235015759, 17.68707664113964, 1.0480935718136264e-06, 1.2581819474525955e-06, 33.35170318727941] Unrelaxed Cell Vector: [20.42385600618227, -10.211928003091135, 17.68757814458923, 0.0, 0.0, 33.352681876341364] Relaxed Cell: [[ 2.04232767e+01 0.00000000e+00 0.00000000e+00] [-1.02116382e+01 1.76870766e+01 0.00000000e+00] [ 1.04809357e-06 1.25818195e-06 3.33517032e+01]] Unrelaxed Cell: [[ 20.42385601 0. 0. ] [-10.211928 17.68757814 0. ] [ 0. 0. 33.35268188]] Supercell Size: 7 Unrelaxed Cell: [[ 23.82783201 0. 0. ] [-11.913916 20.63550784 0. ] [ 0. 0. 38.91146219]] Unrelaxed Cell Vector: [23.827832007212645, -11.913916003606323, 20.6355078353541, 0.0, 0.0, 38.91146218906493] Unrelaxed Cell Energy: -17434.223186794246 Energy of Unrelaxed Cell With Vacancy: -17434.223186794246 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:00 -17383.394548* 2.3096 FIRE: 1 15:51:01 -17383.652088* 0.7131 FIRE: 2 15:51:01 -17383.694542* 0.4437 FIRE: 3 15:51:01 -17383.717095* 0.2036 FIRE: 4 15:51:01 -17383.718120* 0.1882 FIRE: 5 15:51:01 -17383.719872* 0.1604 FIRE: 6 15:51:01 -17383.721884* 0.1260 FIRE: 7 15:51:01 -17383.723728* 0.1110 FIRE: 8 15:51:01 -17383.725197* 0.1074 FIRE: 9 15:51:01 -17383.726349* 0.0978 FIRE: 10 15:51:01 -17383.727330* 0.0812 FIRE: 11 15:51:01 -17383.728247* 0.0551 FIRE: 12 15:51:01 -17383.728824* 0.0394 FIRE: 13 15:51:01 -17383.728680* 0.0484 FIRE: 14 15:51:01 -17383.728713* 0.0471 FIRE: 15 15:51:01 -17383.728774* 0.0445 FIRE: 16 15:51:01 -17383.728856* 0.0408 FIRE: 17 15:51:01 -17383.728952* 0.0361 FIRE: 18 15:51:01 -17383.729052* 0.0306 FIRE: 19 15:51:01 -17383.729149* 0.0246 FIRE: 20 15:51:01 -17383.729236* 0.0216 FIRE: 21 15:51:01 -17383.729318* 0.0190 FIRE: 22 15:51:01 -17383.729389* 0.0149 FIRE: 23 15:51:01 -17383.729443* 0.0120 FIRE: 24 15:51:01 -17383.729471* 0.0078 FIRE: 25 15:51:01 -17383.729468* 0.0096 FIRE: 26 15:51:01 -17383.729469* 0.0095 FIRE: 27 15:51:01 -17383.729472* 0.0092 FIRE: 28 15:51:01 -17383.729476* 0.0088 FIRE: 29 15:51:01 -17383.729481* 0.0083 FIRE: 30 15:51:01 -17383.729487* 0.0077 FIRE: 31 15:51:01 -17383.729493* 0.0073 FIRE: 32 15:51:01 -17383.729500* 0.0069 FIRE: 33 15:51:01 -17383.729508* 0.0063 FIRE: 34 15:51:01 -17383.729516* 0.0055 FIRE: 35 15:51:01 -17383.729524* 0.0046 FIRE: 36 15:51:01 -17383.729532* 0.0034 FIRE: 37 15:51:01 -17383.729539* 0.0028 FIRE: 38 15:51:01 -17383.729545* 0.0025 FIRE: 39 15:51:01 -17383.729549* 0.0033 FIRE: 40 15:51:01 -17383.729553* 0.0042 FIRE: 41 15:51:01 -17383.729558* 0.0048 FIRE: 42 15:51:01 -17383.729564* 0.0047 FIRE: 43 15:51:01 -17383.729571* 0.0039 FIRE: 44 15:51:01 -17383.729577* 0.0022 FIRE: 45 15:51:01 -17383.729578* 0.0011 FIRE: 46 15:51:01 -17383.729578* 0.0010 FIRE: 47 15:51:02 -17383.729579* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.079080 Iterations: 245 Function evaluations: 487 Current VFE: 25.079079742790782 Energy of Supercell: -17434.223186794246 Unrelaxed Cell Volume: 19132.74315952809 Current Relaxed Cell Volume: 19131.703426736374 Current Relaxation Volume: 1.039732791716233 Current Cell: [[ 2.38274020e+01 0.00000000e+00 0.00000000e+00] [-1.19137009e+01 2.06351361e+01 0.00000000e+00] [ 3.79211133e-06 -8.02584645e-06 3.89107507e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:31 -17383.729788* 0.0014 FIRE: 1 15:51:31 -17383.729788* 0.0005 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.079079 Iterations: 161 Function evaluations: 354 Current VFE: 25.079078901177127 Energy of Supercell: -17434.223186794246 Unrelaxed Cell Volume: 19132.74315952809 Current Relaxed Cell Volume: 19131.70322643845 Current Relaxation Volume: 1.039933089639817 Current Cell: [[ 2.38274020e+01 0.00000000e+00 0.00000000e+00] [-1.19137010e+01 2.06351360e+01 0.00000000e+00] [ 3.84741193e-06 -8.06763382e-06 3.89107505e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:52 -17383.729788* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 25.079079 Iterations: 148 Function evaluations: 329 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:52:13 -17383.729788* 0.0005 FIRE: 1 15:52:13 -17383.729789* 0.0005 FIRE: 2 15:52:13 -17383.729789* 0.0003 FIRE: 3 15:52:13 -17383.729789* 0.0005 FIRE: 4 15:52:13 -17383.729789* 0.0003 FIRE: 5 15:52:13 -17383.729789* 0.0002 FIRE: 6 15:52:13 -17383.729789* 0.0002 FIRE: 7 15:52:13 -17383.729789* 0.0002 FIRE: 8 15:52:13 -17383.729789* 0.0001 FIRE: 9 15:52:13 -17383.729789* 0.0001 FIRE: 10 15:52:13 -17383.729789* 0.0001 FIRE: 11 15:52:13 -17383.729789* 0.0001 FIRE: 12 15:52:13 -17383.729789* 0.0001 FIRE: 13 15:52:13 -17383.729789* 0.0001 FIRE: 14 15:52:13 -17383.729789* 0.0001 FIRE: 15 15:52:13 -17383.729789* 0.0001 FIRE: 16 15:52:13 -17383.729789* 0.0001 FIRE: 17 15:52:13 -17383.729789* 0.0001 FIRE: 18 15:52:13 -17383.729789* 0.0000 FIRE: 19 15:52:13 -17383.729789* 0.0001 FIRE: 20 15:52:13 -17383.729789* 0.0001 Optimization terminated successfully. Current function value: 25.079078 Iterations: 196 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 25.079078104110522 Vacancy Formation Energy (unrelaxed): 25.414319514216913 Unrelaxed Cell Volume: 19132.74315952809 Relaxed Cell Volume: 19131.70322643845 Relaxation Volume: 1.039933089639817 Relaxed Cell Vector: [23.82740185224865, -11.913701103893185, 20.635134913151454, 3.9118643171319786e-06, -8.202546896444232e-06, 38.910751202992344] Unrelaxed Cell Vector: [23.827832007212645, -11.913916003606323, 20.6355078353541, 0.0, 0.0, 38.91146218906493] Relaxed Cell: [[ 2.38274019e+01 0.00000000e+00 0.00000000e+00] [-1.19137011e+01 2.06351349e+01 0.00000000e+00] [ 3.91186432e-06 -8.20254690e-06 3.89107512e+01]] Unrelaxed Cell: [[ 23.82783201 0. 0. ] [-11.913916 20.63550784 0. ] [ 0. 0. 38.91146219]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [25.414319514305134, 25.414319514267845, 25.414319514216913] Formation Energy By Size: [25.0834061168689, 25.08032170912702, 25.079078104110522] Relaxation Volume By Size: [1.0289146683371655, 1.0368419230017025, 1.039933089639817] [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: [25.41431951 25.41431951] Fitting Results: (array([2.54143195e+01, 1.10626713e-08]), 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: [25.08340612 25.08032171] Fitting Results: (array([25.07608489, 0.91515395]), 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: [1.02891467 1.03684192] Fitting Results: (array([ 1.04773101, -2.35204259]), 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: [25.41431951 25.41431951] Fitting Results: (array([2.54143195e+01, 2.97117890e-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: [25.08032171 25.0790781 ] Fitting Results: (array([25.076963 , 0.72548196]), 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: [1.03684192 1.03993309] Fitting Results: (array([ 1.04519051, -1.80329413]), 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: [25.41431951 25.41431951 25.41431951] Fitting Results: (array([2.54143195e+01, 1.64763396e-08]), array([2.89118834e-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: [25.08340612 25.08032171 25.0790781 ] Fitting Results: (array([25.07647854, 0.860099 ]), array([2.99077085e-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: [1.02891467 1.03684192 1.03993309] Fitting Results: (array([ 1.04659211, -2.19276067]), array([2.50336043e-07]), 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: [25.41431951 25.41431951 25.41431951] Fitting Results: (array([ 2.54143195e+01, 1.29730458e-07, -4.82803876e-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: [25.08340612 25.08032171 25.0790781 ] Fitting Results: (array([25.0778836 , -0.29178138, 4.91048203]), 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: [1.02891467 1.03684192 1.03993309] Fitting Results: (array([ 1.04252708, 1.13979568, -14.20673396]), 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: [25.41431951 25.41431951 25.41431951] Fitting Results: (array([ 2.54143195e+01, 7.53377167e-08, -1.13181607e-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: [25.08340612 25.08032171 25.0790781 ] Fitting Results: (array([25.07763099, 0.2614341 , 11.51142888]), 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: [1.02891467 1.03684192 1.03993309] Fitting Results: (array([ 1.04325791, -0.46073662, -33.3042269 ]), 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: [25.41431951 25.41431951 25.41431951] Fitting Results: (array([ 2.54143195e+01, 5.73853603e-08, -3.66773087e-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: [25.08340612 25.08032171 25.0790781 ] Fitting Results: (array([25.0774665 , 0.44402319, 37.30360793]), 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: [1.02891467 1.03684192 1.03993309] Fitting Results: (array([ 1.0437338 , -0.98899326, -107.92472731]), 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: [[25.414319514216626, 25.414319514130288], [25.414319514177922], [25.414319514039764], [25.41431951406461], [25.41431951408079]] Formation Energy Fits By Size: [[25.07608488530576, 25.076962996365925], [25.076478540361794], [25.07788359667095], [25.07763098686453], [25.077466500414204]] Relaxation Volume Fits By Size: [[1.0477310090793635, 1.0451905069140903], [1.0465921081275378], [1.0425270772246906], [1.0432579138913534], [1.0437337969569385]] [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" 25.414319514130288 "source-unit" "eV" "source-std-uncert-value" 7.970666098589391e-07 } "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" 3.403976001030378 "source-unit" "angstrom" } "host-b" { "source-value" 3.403976001030378 "source-unit" "angstrom" } "host-c" { "source-value" 5.558780312723561 "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" 25.414319514283665 "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" 3.403976001030378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.403976001030378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.558780312723561 "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" 25.076962996365925 "source-unit" "eV" "source-std-uncert-value" 0.0009206006500807127 } "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" 3.403976001030378 "source-unit" "angstrom" } "host-b" { "source-value" 3.403976001030378 "source-unit" "angstrom" } "host-c" { "source-value" 5.558780312723561 "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" 25.414319514283665 "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" 3.403976001030378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.403976001030378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.558780312723561 "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" 1.0451905069140903 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002781035192725622 } "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" 3.403976001030378 "source-unit" "angstrom" } "host-b" { "source-value" 3.403976001030378 "source-unit" "angstrom" } "host-c" { "source-value" 5.558780312723561 "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" ] } } ]