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: V bcc EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005 [3.029869452118874] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.14934726 0. 0. ] [ 0. 15.14934726 0. ] [ 0. 0. 15.14934726]] Unrelaxed Cell Vector: [15.14934726059437, 0.0, 15.14934726059437, 0.0, 0.0, 15.14934726059437] Unrelaxed Cell Energy: -1254.0382399908772 Energy of Unrelaxed Cell With Vacancy: -1254.0382399908772 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:07 -1246.268067* 0.5096 FIRE: 1 19:10:07 -1246.289648* 0.4879 FIRE: 2 19:10:07 -1246.329131* 0.4438 FIRE: 3 19:10:07 -1246.379614* 0.3762 FIRE: 4 19:10:07 -1246.431756* 0.2802 FIRE: 5 19:10:07 -1246.475282* 0.1615 FIRE: 6 19:10:07 -1246.502842* 0.1360 FIRE: 7 19:10:07 -1246.513485* 0.1547 FIRE: 8 19:10:07 -1246.511883* 0.1600 FIRE: 9 19:10:07 -1246.512732* 0.1549 FIRE: 10 19:10:07 -1246.514311* 0.1449 FIRE: 11 19:10:07 -1246.516404* 0.1306 FIRE: 12 19:10:07 -1246.518732* 0.1128 FIRE: 13 19:10:07 -1246.521000* 0.0921 FIRE: 14 19:10:07 -1246.522943* 0.0697 FIRE: 15 19:10:07 -1246.524375* 0.0465 FIRE: 16 19:10:07 -1246.525282* 0.0319 FIRE: 17 19:10:07 -1246.525587* 0.0528 FIRE: 18 19:10:07 -1246.525610* 0.0521 FIRE: 19 19:10:07 -1246.525657* 0.0507 FIRE: 20 19:10:07 -1246.525724* 0.0487 FIRE: 21 19:10:07 -1246.525808* 0.0460 FIRE: 22 19:10:07 -1246.525905* 0.0427 FIRE: 23 19:10:07 -1246.526010* 0.0388 FIRE: 24 19:10:07 -1246.526120* 0.0345 FIRE: 25 19:10:07 -1246.526239* 0.0292 FIRE: 26 19:10:07 -1246.526362* 0.0231 FIRE: 27 19:10:07 -1246.526480* 0.0159 FIRE: 28 19:10:07 -1246.526579* 0.0095 FIRE: 29 19:10:07 -1246.526648* 0.0111 FIRE: 30 19:10:07 -1246.526684* 0.0121 FIRE: 31 19:10:07 -1246.526692* 0.0147 FIRE: 32 19:10:07 -1246.526694* 0.0145 FIRE: 33 19:10:07 -1246.526699* 0.0141 FIRE: 34 19:10:08 -1246.526707* 0.0134 FIRE: 35 19:10:08 -1246.526716* 0.0126 FIRE: 36 19:10:08 -1246.526726* 0.0117 FIRE: 37 19:10:08 -1246.526738* 0.0105 FIRE: 38 19:10:08 -1246.526750* 0.0092 FIRE: 39 19:10:08 -1246.526763* 0.0076 FIRE: 40 19:10:08 -1246.526776* 0.0062 FIRE: 41 19:10:08 -1246.526788* 0.0048 FIRE: 42 19:10:08 -1246.526798* 0.0031 FIRE: 43 19:10:08 -1246.526804* 0.0018 FIRE: 44 19:10:08 -1246.526806* 0.0040 FIRE: 45 19:10:08 -1246.526806* 0.0040 FIRE: 46 19:10:08 -1246.526806* 0.0039 FIRE: 47 19:10:08 -1246.526807* 0.0038 FIRE: 48 19:10:08 -1246.526807* 0.0036 FIRE: 49 19:10:08 -1246.526808* 0.0035 FIRE: 50 19:10:08 -1246.526809* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.494320 Iterations: 277 Function evaluations: 543 Current VFE: 2.4943196111232737 Energy of Supercell: -1254.0382399908772 Unrelaxed Cell Volume: 3476.8164392238573 Current Relaxed Cell Volume: 3474.1924876773755 Current Relaxation Volume: 2.6239515464817487 Current Cell: [[1.51455350e+01 0.00000000e+00 0.00000000e+00] [4.16012484e-05 1.51455358e+01 0.00000000e+00] [1.10111044e-05 9.26836547e-05 1.51455349e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:17 -1246.527767* 0.0029 FIRE: 1 19:10:17 -1246.527769* 0.0025 FIRE: 2 19:10:17 -1246.527771* 0.0019 FIRE: 3 19:10:17 -1246.527774* 0.0012 FIRE: 4 19:10:17 -1246.527777* 0.0010 FIRE: 5 19:10:17 -1246.527779* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.494308 Iterations: 210 Function evaluations: 425 Current VFE: 2.4943080423313404 Energy of Supercell: -1254.0382399908772 Unrelaxed Cell Volume: 3476.8164392238573 Current Relaxed Cell Volume: 3474.1874964655162 Current Relaxation Volume: 2.6289427583410543 Current Cell: [[1.51455278e+01 0.00000000e+00 0.00000000e+00] [5.13294387e-06 1.51455279e+01 0.00000000e+00] [2.12244544e-05 8.96941176e-07 1.51455282e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:23 -1246.527779* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.494308 Iterations: 162 Function evaluations: 355 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:30 -1246.527779* 0.0009 FIRE: 1 19:10:30 -1246.527779* 0.0008 FIRE: 2 19:10:30 -1246.527780* 0.0008 FIRE: 3 19:10:30 -1246.527780* 0.0007 FIRE: 4 19:10:30 -1246.527781* 0.0006 FIRE: 5 19:10:30 -1246.527782* 0.0005 FIRE: 6 19:10:30 -1246.527782* 0.0004 FIRE: 7 19:10:30 -1246.527783* 0.0004 FIRE: 8 19:10:30 -1246.527783* 0.0003 FIRE: 9 19:10:30 -1246.527783* 0.0002 FIRE: 10 19:10:30 -1246.527783* 0.0002 FIRE: 11 19:10:30 -1246.527783* 0.0002 FIRE: 12 19:10:30 -1246.527783* 0.0002 FIRE: 13 19:10:30 -1246.527783* 0.0001 FIRE: 14 19:10:30 -1246.527783* 0.0001 FIRE: 15 19:10:30 -1246.527783* 0.0001 FIRE: 16 19:10:30 -1246.527783* 0.0001 FIRE: 17 19:10:30 -1246.527783* 0.0001 FIRE: 18 19:10:30 -1246.527783* 0.0000 FIRE: 19 19:10:30 -1246.527783* 0.0000 FIRE: 20 19:10:30 -1246.527783* 0.0000 Optimization terminated successfully. Current function value: 2.494304 Iterations: 190 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.494304014918498 Vacancy Formation Energy (unrelaxed): 2.754020468149747 Unrelaxed Cell Volume: 3476.8164392238573 Relaxed Cell Volume: 3474.1874964655162 Relaxation Volume: 2.6289427583410543 Relaxed Cell Vector: [15.145523090300205, 5.3732923340489435e-06, 15.145523742642833, 1.996695424348492e-05, 9.220062444734319e-07, 15.145522033616327] Unrelaxed Cell Vector: [15.14934726059437, 0.0, 15.14934726059437, 0.0, 0.0, 15.14934726059437] Relaxed Cell: [[1.51455231e+01 0.00000000e+00 0.00000000e+00] [5.37329233e-06 1.51455237e+01 0.00000000e+00] [1.99669542e-05 9.22006244e-07 1.51455220e+01]] Unrelaxed Cell: [[15.14934726 0. 0. ] [ 0. 15.14934726 0. ] [ 0. 0. 15.14934726]] Supercell Size: 6 Unrelaxed Cell: [[18.17921671 0. 0. ] [ 0. 18.17921671 0. ] [ 0. 0. 18.17921671]] Unrelaxed Cell Vector: [18.179216712713245, 0.0, 18.179216712713245, 0.0, 0.0, 18.179216712713245] Unrelaxed Cell Energy: -2166.9780787039344 Energy of Unrelaxed Cell With Vacancy: -2166.9780787039344 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:36 -2159.207905* 0.5096 FIRE: 1 19:10:36 -2159.229487* 0.4879 FIRE: 2 19:10:37 -2159.268969* 0.4438 FIRE: 3 19:10:37 -2159.319454* 0.3762 FIRE: 4 19:10:37 -2159.371604* 0.2803 FIRE: 5 19:10:37 -2159.415175* 0.1616 FIRE: 6 19:10:37 -2159.442928* 0.1422 FIRE: 7 19:10:37 -2159.454216* 0.1671 FIRE: 8 19:10:37 -2159.454424* 0.1576 FIRE: 9 19:10:37 -2159.455402* 0.1523 FIRE: 10 19:10:37 -2159.457231* 0.1418 FIRE: 11 19:10:37 -2159.459671* 0.1268 FIRE: 12 19:10:37 -2159.462417* 0.1079 FIRE: 13 19:10:37 -2159.465135* 0.0862 FIRE: 14 19:10:37 -2159.467519* 0.0627 FIRE: 15 19:10:37 -2159.469327* 0.0383 FIRE: 16 19:10:37 -2159.470492* 0.0135 FIRE: 17 19:10:37 -2159.470794* 0.0266 FIRE: 18 19:10:37 -2159.470808* 0.0262 FIRE: 19 19:10:37 -2159.470836* 0.0256 FIRE: 20 19:10:37 -2159.470876* 0.0247 FIRE: 21 19:10:37 -2159.470928* 0.0235 FIRE: 22 19:10:37 -2159.470990* 0.0221 FIRE: 23 19:10:37 -2159.471059* 0.0203 FIRE: 24 19:10:37 -2159.471133* 0.0184 FIRE: 25 19:10:37 -2159.471219* 0.0160 FIRE: 26 19:10:37 -2159.471315* 0.0131 FIRE: 27 19:10:37 -2159.471418* 0.0097 FIRE: 28 19:10:37 -2159.471521* 0.0079 FIRE: 29 19:10:37 -2159.471618* 0.0072 FIRE: 30 19:10:37 -2159.471701* 0.0065 FIRE: 31 19:10:37 -2159.471765* 0.0072 FIRE: 32 19:10:37 -2159.471812* 0.0106 FIRE: 33 19:10:37 -2159.471846* 0.0126 FIRE: 34 19:10:37 -2159.471875* 0.0128 FIRE: 35 19:10:37 -2159.471901* 0.0109 FIRE: 36 19:10:37 -2159.471915* 0.0070 FIRE: 37 19:10:37 -2159.471917* 0.0068 FIRE: 38 19:10:37 -2159.471922* 0.0064 FIRE: 39 19:10:37 -2159.471929* 0.0059 FIRE: 40 19:10:37 -2159.471938* 0.0053 FIRE: 41 19:10:37 -2159.471947* 0.0045 FIRE: 42 19:10:37 -2159.471957* 0.0037 FIRE: 43 19:10:37 -2159.471966* 0.0027 FIRE: 44 19:10:37 -2159.471975* 0.0016 FIRE: 45 19:10:37 -2159.471983* 0.0018 FIRE: 46 19:10:37 -2159.471988* 0.0020 FIRE: 47 19:10:37 -2159.471991* 0.0021 FIRE: 48 19:10:37 -2159.471991* 0.0023 FIRE: 49 19:10:37 -2159.471991* 0.0022 FIRE: 50 19:10:37 -2159.471991* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.489314 Iterations: 322 Function evaluations: 613 Current VFE: 2.4893135369343327 Energy of Supercell: -2166.9780787039344 Unrelaxed Cell Volume: 6007.93880697883 Current Relaxed Cell Volume: 6005.164249875414 Current Relaxation Volume: 2.774557103416555 Current Cell: [[1.81764175e+01 0.00000000e+00 0.00000000e+00] [1.79600162e-05 1.81764172e+01 0.00000000e+00] [2.14328579e-05 2.90395244e-05 1.81764188e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:48 -2159.472612* 0.0018 FIRE: 1 19:10:48 -2159.472613* 0.0016 FIRE: 2 19:10:48 -2159.472614* 0.0013 FIRE: 3 19:10:48 -2159.472616* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.489310 Iterations: 235 Function evaluations: 462 Current VFE: 2.489310213412409 Energy of Supercell: -2166.9780787039344 Unrelaxed Cell Volume: 6007.93880697883 Current Relaxed Cell Volume: 6005.1624581615315 Current Relaxation Volume: 2.77634881729864 Current Cell: [[ 1.81764174e+01 0.00000000e+00 0.00000000e+00] [ 1.37177700e-05 1.81764143e+01 0.00000000e+00] [-4.79181436e-06 1.95752205e-06 1.81764163e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:02 -2159.472616* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.489310 Iterations: 129 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:11 -2159.472616* 0.0009 FIRE: 1 19:11:11 -2159.472616* 0.0008 FIRE: 2 19:11:11 -2159.472616* 0.0007 FIRE: 3 19:11:11 -2159.472617* 0.0005 FIRE: 4 19:11:11 -2159.472617* 0.0003 FIRE: 5 19:11:11 -2159.472617* 0.0003 FIRE: 6 19:11:11 -2159.472617* 0.0004 FIRE: 7 19:11:11 -2159.472617* 0.0004 FIRE: 8 19:11:11 -2159.472617* 0.0004 FIRE: 9 19:11:11 -2159.472617* 0.0004 FIRE: 10 19:11:11 -2159.472617* 0.0003 FIRE: 11 19:11:11 -2159.472617* 0.0003 FIRE: 12 19:11:11 -2159.472617* 0.0002 FIRE: 13 19:11:11 -2159.472617* 0.0002 FIRE: 14 19:11:12 -2159.472617* 0.0001 FIRE: 15 19:11:12 -2159.472617* 0.0001 FIRE: 16 19:11:12 -2159.472617* 0.0001 FIRE: 17 19:11:12 -2159.472617* 0.0001 FIRE: 18 19:11:12 -2159.472617* 0.0001 FIRE: 19 19:11:12 -2159.472617* 0.0002 FIRE: 20 19:11:12 -2159.472617* 0.0002 Optimization terminated successfully. Current function value: 2.489308 Iterations: 170 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.4893082799057993 Vacancy Formation Energy (unrelaxed): 2.7540204681440628 Unrelaxed Cell Volume: 6007.93880697883 Relaxed Cell Volume: 6005.1624581615315 Relaxation Volume: 2.77634881729864 Relaxed Cell Vector: [18.176411043661428, 1.3560107196710673e-05, 18.176411712433435, -4.8868663123293e-06, 1.9707061849853975e-06, 18.176412106186675] Unrelaxed Cell Vector: [18.179216712713245, 0.0, 18.179216712713245, 0.0, 0.0, 18.179216712713245] Relaxed Cell: [[ 1.81764110e+01 0.00000000e+00 0.00000000e+00] [ 1.35601072e-05 1.81764117e+01 0.00000000e+00] [-4.88686631e-06 1.97070618e-06 1.81764121e+01]] Unrelaxed Cell: [[18.17921671 0. 0. ] [ 0. 18.17921671 0. ] [ 0. 0. 18.17921671]] Supercell Size: 7 Unrelaxed Cell: [[21.20908616 0. 0. ] [ 0. 21.20908616 0. ] [ 0. 0. 21.20908616]] Unrelaxed Cell Vector: [21.20908616483212, 0.0, 21.20908616483212, 0.0, 0.0, 21.20908616483212] Unrelaxed Cell Energy: -3441.0809305346042 Energy of Unrelaxed Cell With Vacancy: -3441.0809305346042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:24 -3433.310757* 0.5096 FIRE: 1 19:11:24 -3433.332339* 0.4879 FIRE: 2 19:11:24 -3433.371821* 0.4438 FIRE: 3 19:11:24 -3433.422306* 0.3762 FIRE: 4 19:11:24 -3433.474456* 0.2803 FIRE: 5 19:11:24 -3433.518028* 0.1616 FIRE: 6 19:11:24 -3433.545787* 0.1423 FIRE: 7 19:11:24 -3433.557104* 0.1675 FIRE: 8 19:11:24 -3433.557427* 0.1576 FIRE: 9 19:11:24 -3433.558421* 0.1523 FIRE: 10 19:11:24 -3433.560279* 0.1417 FIRE: 11 19:11:24 -3433.562766* 0.1267 FIRE: 12 19:11:24 -3433.565573* 0.1078 FIRE: 13 19:11:24 -3433.568369* 0.0860 FIRE: 14 19:11:24 -3433.570847* 0.0624 FIRE: 15 19:11:24 -3433.572768* 0.0380 FIRE: 16 19:11:24 -3433.574081* 0.0205 FIRE: 17 19:11:24 -3433.574564* 0.0216 FIRE: 18 19:11:25 -3433.574579* 0.0213 FIRE: 19 19:11:25 -3433.574609* 0.0207 FIRE: 20 19:11:25 -3433.574653* 0.0198 FIRE: 21 19:11:25 -3433.574709* 0.0187 FIRE: 22 19:11:25 -3433.574776* 0.0173 FIRE: 23 19:11:25 -3433.574851* 0.0157 FIRE: 24 19:11:25 -3433.574934* 0.0139 FIRE: 25 19:11:25 -3433.575029* 0.0118 FIRE: 26 19:11:25 -3433.575137* 0.0104 FIRE: 27 19:11:25 -3433.575255* 0.0086 FIRE: 28 19:11:25 -3433.575377* 0.0081 FIRE: 29 19:11:25 -3433.575497* 0.0075 FIRE: 30 19:11:25 -3433.575609* 0.0068 FIRE: 31 19:11:25 -3433.575709* 0.0088 FIRE: 32 19:11:25 -3433.575796* 0.0115 FIRE: 33 19:11:25 -3433.575876* 0.0129 FIRE: 34 19:11:25 -3433.575951* 0.0124 FIRE: 35 19:11:25 -3433.576021* 0.0099 FIRE: 36 19:11:25 -3433.576071* 0.0054 FIRE: 37 19:11:25 -3433.576081* 0.0034 FIRE: 38 19:11:25 -3433.576083* 0.0034 FIRE: 39 19:11:25 -3433.576087* 0.0032 FIRE: 40 19:11:25 -3433.576094* 0.0030 FIRE: 41 19:11:25 -3433.576101* 0.0028 FIRE: 42 19:11:25 -3433.576110* 0.0025 FIRE: 43 19:11:25 -3433.576119* 0.0021 FIRE: 44 19:11:25 -3433.576128* 0.0018 FIRE: 45 19:11:25 -3433.576138* 0.0014 FIRE: 46 19:11:25 -3433.576147* 0.0011 FIRE: 47 19:11:25 -3433.576154* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.488223 Iterations: 371 Function evaluations: 676 Current VFE: 2.4882230473217533 Energy of Supercell: -3441.0809305346042 Unrelaxed Cell Volume: 9540.384309230274 Current Relaxed Cell Volume: 9537.575221659197 Current Relaxation Volume: 2.809087571076816 Current Cell: [[2.12070024e+01 0.00000000e+00 0.00000000e+00] [2.79700373e-05 2.12070064e+01 0.00000000e+00] [2.04659293e-05 1.78838483e-05 2.12070043e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:46 -3433.576555* 0.0011 FIRE: 1 19:11:46 -3433.576555* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.488223 Iterations: 240 Function evaluations: 482 Current VFE: 2.4882225158471556 Energy of Supercell: -3441.0809305346042 Unrelaxed Cell Volume: 9540.384309230274 Current Relaxed Cell Volume: 9537.574555219322 Current Relaxation Volume: 2.8097540109520196 Current Cell: [[ 2.12070021e+01 0.00000000e+00 0.00000000e+00] [ 2.58203246e-06 2.12070050e+01 0.00000000e+00] [-4.89731594e-06 1.87659312e-05 2.12070044e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:59 -3433.576555* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.488223 Iterations: 175 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:12 -3433.576555* 0.0010 FIRE: 1 19:12:12 -3433.576556* 0.0009 FIRE: 2 19:12:12 -3433.576556* 0.0008 FIRE: 3 19:12:12 -3433.576558* 0.0007 FIRE: 4 19:12:12 -3433.576559* 0.0005 FIRE: 5 19:12:12 -3433.576560* 0.0004 FIRE: 6 19:12:12 -3433.576561* 0.0003 FIRE: 7 19:12:12 -3433.576562* 0.0002 FIRE: 8 19:12:12 -3433.576562* 0.0003 FIRE: 9 19:12:12 -3433.576562* 0.0004 FIRE: 10 19:12:12 -3433.576562* 0.0004 FIRE: 11 19:12:12 -3433.576562* 0.0003 FIRE: 12 19:12:12 -3433.576562* 0.0003 FIRE: 13 19:12:12 -3433.576562* 0.0003 FIRE: 14 19:12:12 -3433.576562* 0.0003 FIRE: 15 19:12:12 -3433.576562* 0.0002 FIRE: 16 19:12:12 -3433.576562* 0.0002 FIRE: 17 19:12:12 -3433.576563* 0.0001 FIRE: 18 19:12:12 -3433.576563* 0.0001 FIRE: 19 19:12:12 -3433.576563* 0.0001 FIRE: 20 19:12:12 -3433.576563* 0.0001 Optimization terminated successfully. Current function value: 2.488215 Iterations: 184 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.4882149595609917 Vacancy Formation Energy (unrelaxed): 2.7540204681431533 Unrelaxed Cell Volume: 9540.384309230274 Relaxed Cell Volume: 9537.574555219322 Relaxation Volume: 2.8097540109520196 Relaxed Cell Vector: [21.206999748454656, 2.7323764506436385e-06, 21.207000746950406, -5.076765621701278e-06, 1.7501509730243804e-05, 21.207002648780087] Unrelaxed Cell Vector: [21.20908616483212, 0.0, 21.20908616483212, 0.0, 0.0, 21.20908616483212] Relaxed Cell: [[ 2.12069997e+01 0.00000000e+00 0.00000000e+00] [ 2.73237645e-06 2.12070007e+01 0.00000000e+00] [-5.07676562e-06 1.75015097e-05 2.12070026e+01]] Unrelaxed Cell: [[21.20908616 0. 0. ] [ 0. 21.20908616 0. ] [ 0. 0. 21.20908616]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.754020468149747, 2.7540204681440628, 2.7540204681431533] Formation Energy By Size: [2.494304014918498, 2.4893082799057993, 2.4882149595609917] Relaxation Volume By Size: [2.6289427583410543, 2.77634881729864, 2.8097540109520196] [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: [2.75402047 2.75402047] Fitting Results: (array([2.75402047e+00, 1.68675551e-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: [2.49430401 2.48930828] Fitting Results: (array([2.48244601, 1.48225105]), 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: [2.62894276 2.77634882] Fitting Results: (array([ 2.97882967, -43.73586365]), 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: [2.75402047 2.75402047] Fitting Results: (array([2.75402047e+00, 5.30515322e-10]), 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: [2.48930828 2.48821496] Fitting Results: (array([2.48635545, 0.63781038]), 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: [2.77634882 2.80975401] Fitting Results: (array([ 2.86656914, -19.48759045]), 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: [2.75402047 2.75402047 2.75402047] Fitting Results: (array([2.75402047e+00, 1.35081145e-09]), array([1.11036145e-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: [2.49430401 2.48930828 2.48821496] Fitting Results: (array([2.4841986 , 1.23714033]), array([5.92809327e-07]), 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: [2.62894276 2.77634882 2.80975401] Fitting Results: (array([ 2.92850355, -36.69746305]), array([0.00048881]), 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: [2.75402047 2.75402047 2.75402047] Fitting Results: (array([ 2.75402047e+00, -5.66774826e-09, 2.99202174e-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: [2.49430401 2.48930828 2.48821496] Fitting Results: (array([ 2.49045407, -3.89115851, 21.86200907]), 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: [2.62894276 2.77634882 2.80975401] Fitting Results: (array([ 2.74887666, 110.56260535, -627.77171441]), 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: [2.75402047 2.75402047 2.75402047] Fitting Results: (array([ 2.75402047e+00, -2.29693308e-09, 7.01406608e-08]), 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: [2.49430401 2.48930828 2.48821496] Fitting Results: (array([ 2.48932942, -1.42818202, 51.25015449]), 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: [2.62894276 2.77634882 2.80975401] Fitting Results: (array([ 2.7811711 , 39.83777102, -1471.65785409]), 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: [2.75402047 2.75402047 2.75402047] Fitting Results: (array([ 2.75402047e+00, -1.18439351e-09, 2.27295824e-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: [2.49430401 2.48930828 2.48821496] Fitting Results: (array([ 2.48859711, -0.61527517, 166.07978815]), 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: [2.62894276 2.77634882 2.80975401] Fitting Results: (array([ 2.80219958e+00, 1.64949972e+01, -4.76901245e+03]), 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: [[2.7540204681362543, 2.754020468141606], [2.754020468138655], [2.754020468147215], [2.754020468145676], [2.7540204681446747]] Formation Energy Fits By Size: [[2.4824460065367084, 2.4863554540926582], [2.484198602383091], [2.4904540684658287], [2.489329421669878], [2.488597109801344]] Relaxation Volume Fits By Size: [[2.9788296675151043, 2.8665691434648544], [2.928503547175204], [2.748876658573464], [2.7811711034734423], [2.8021995769222805]] [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" 2.754020468141606 "source-unit" "eV" "source-std-uncert-value" 7.556286163892118e-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" [ "bcc" ] } "host-a" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-c" { "source-value" 3.029869452118874 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.016152959963135 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029869452118874 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "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" 2.4863554540926582 "source-unit" "eV" "source-std-uncert-value" 0.0040986213386235565 } "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" [ "bcc" ] } "host-a" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-c" { "source-value" 3.029869452118874 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.016152959963135 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.029869452118874 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "V" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.8665691434648544 "source-unit" "angstrom^3" "source-std-uncert-value" 0.1177533134881509 } "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" [ "bcc" ] } "host-a" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-b" { "source-value" 3.029869452118874 "source-unit" "angstrom" } "host-c" { "source-value" 3.029869452118874 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "V" ] } } ]