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: Cr bcc Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 [2.866007231175899] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33003616 0. 0. ] [ 0. 14.33003616 0. ] [ 0. 0. 14.33003616]] Unrelaxed Cell Vector: [14.330036155879496, 0.0, 14.330036155879496, 0.0, 0.0, 14.330036155879496] Unrelaxed Cell Energy: -1025.3089317023187 Energy of Unrelaxed Cell With Vacancy: -1025.3089317023187 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:47:58 -1018.527758* 0.3622 FIRE: 1 14:47:59 -1018.545393* 0.3376 FIRE: 2 14:48:00 -1018.576220* 0.2901 FIRE: 3 14:48:01 -1018.612709* 0.2281 FIRE: 4 14:48:02 -1018.646481* 0.1547 FIRE: 5 14:48:03 -1018.670665* 0.0796 FIRE: 6 14:48:03 -1018.681719* 0.0712 FIRE: 7 14:48:04 -1018.680465* 0.0834 FIRE: 8 14:48:04 -1018.680761* 0.0815 FIRE: 9 14:48:04 -1018.681325* 0.0777 FIRE: 10 14:48:05 -1018.682106* 0.0722 FIRE: 11 14:48:06 -1018.683033* 0.0651 FIRE: 12 14:48:06 -1018.684024* 0.0566 FIRE: 13 14:48:07 -1018.684995* 0.0471 FIRE: 14 14:48:08 -1018.685866* 0.0368 FIRE: 15 14:48:09 -1018.686640* 0.0249 FIRE: 16 14:48:09 -1018.687203* 0.0120 FIRE: 17 14:48:10 -1018.687457* 0.0126 FIRE: 18 14:48:10 -1018.687382* 0.0138 FIRE: 19 14:48:11 -1018.687393* 0.0135 FIRE: 20 14:48:11 -1018.687414* 0.0130 FIRE: 21 14:48:12 -1018.687443* 0.0123 FIRE: 22 14:48:12 -1018.687479* 0.0114 FIRE: 23 14:48:13 -1018.687520* 0.0103 FIRE: 24 14:48:13 -1018.687562* 0.0090 FIRE: 25 14:48:13 -1018.687603* 0.0076 FIRE: 26 14:48:14 -1018.687645* 0.0063 FIRE: 27 14:48:14 -1018.687683* 0.0048 FIRE: 28 14:48:15 -1018.687712* 0.0031 FIRE: 29 14:48:15 -1018.687725* 0.0023 FIRE: 30 14:48:16 -1018.687720* 0.0034 FIRE: 31 14:48:16 -1018.687721* 0.0033 FIRE: 32 14:48:17 -1018.687722* 0.0033 FIRE: 33 14:48:17 -1018.687723* 0.0031 FIRE: 34 14:48:18 -1018.687724* 0.0030 FIRE: 35 14:48:18 -1018.687725* 0.0028 FIRE: 36 14:48:19 -1018.687727* 0.0026 FIRE: 37 14:48:19 -1018.687729* 0.0024 FIRE: 38 14:48:20 -1018.687730* 0.0021 FIRE: 39 14:48:20 -1018.687732* 0.0018 FIRE: 40 14:48:21 -1018.687734* 0.0013 FIRE: 41 14:48:21 -1018.687735* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518990 Iterations: 356 Function evaluations: 653 Current VFE: 2.518990115006204 Energy of Supercell: -1025.3089317023187 Unrelaxed Cell Volume: 2942.672010766449 Current Relaxed Cell Volume: 2940.60284530721 Current Relaxation Volume: 2.0691654592392297 Current Cell: [[1.43266768e+01 0.00000000e+00 0.00000000e+00] [3.44536960e-05 1.43266766e+01 0.00000000e+00] [3.24681573e-05 3.75990031e-05 1.43266764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:33 -1018.688706* 0.0024 FIRE: 1 14:52:34 -1018.688707* 0.0022 FIRE: 2 14:52:34 -1018.688708* 0.0019 FIRE: 3 14:52:34 -1018.688710* 0.0014 FIRE: 4 14:52:35 -1018.688711* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518985 Iterations: 393 Function evaluations: 670 Current VFE: 2.518984656533803 Energy of Supercell: -1025.3089317023187 Unrelaxed Cell Volume: 2942.672010766449 Current Relaxed Cell Volume: 2940.596871396919 Current Relaxation Volume: 2.0751393695300067 Current Cell: [[ 1.43266670e+01 0.00000000e+00 0.00000000e+00] [-5.03947995e-08 1.43266670e+01 0.00000000e+00] [ 1.51527235e-07 -7.61638779e-08 1.43266666e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:55:26 -1018.688711* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518985 Iterations: 100 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:56:15 -1018.688711* 0.0008 FIRE: 1 14:56:15 -1018.688711* 0.0008 FIRE: 2 14:56:16 -1018.688712* 0.0007 FIRE: 3 14:56:16 -1018.688712* 0.0006 FIRE: 4 14:56:16 -1018.688713* 0.0005 FIRE: 5 14:56:16 -1018.688713* 0.0003 FIRE: 6 14:56:16 -1018.688713* 0.0002 FIRE: 7 14:56:17 -1018.688713* 0.0001 FIRE: 8 14:56:17 -1018.688713* 0.0002 FIRE: 9 14:56:17 -1018.688713* 0.0002 FIRE: 10 14:56:17 -1018.688713* 0.0002 FIRE: 11 14:56:17 -1018.688713* 0.0002 FIRE: 12 14:56:18 -1018.688713* 0.0002 FIRE: 13 14:56:18 -1018.688713* 0.0001 FIRE: 14 14:56:18 -1018.688713* 0.0001 FIRE: 15 14:56:18 -1018.688713* 0.0001 FIRE: 16 14:56:18 -1018.688713* 0.0001 FIRE: 17 14:56:19 -1018.688713* 0.0000 FIRE: 18 14:56:19 -1018.688713* 0.0000 FIRE: 19 14:56:19 -1018.688713* 0.0000 FIRE: 20 14:56:19 -1018.688713* 0.0000 Optimization terminated successfully. Current function value: 2.518982 Iterations: 196 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.518982480090017 Vacancy Formation Energy (unrelaxed): 2.6799375853383935 Unrelaxed Cell Volume: 2942.672010766449 Relaxed Cell Volume: 2940.596871396919 Relaxation Volume: 2.0751393695300067 Relaxed Cell Vector: [14.326660196459802, -5.117816964913745e-08, 14.326660315192218, 1.5381689845713315e-07, -7.563917569668127e-08, 14.32666036536514] Unrelaxed Cell Vector: [14.330036155879496, 0.0, 14.330036155879496, 0.0, 0.0, 14.330036155879496] Relaxed Cell: [[ 1.43266602e+01 0.00000000e+00 0.00000000e+00] [-5.11781696e-08 1.43266603e+01 0.00000000e+00] [ 1.53816898e-07 -7.56391757e-08 1.43266604e+01]] Unrelaxed Cell: [[14.33003616 0. 0. ] [ 0. 14.33003616 0. ] [ 0. 0. 14.33003616]] Supercell Size: 6 Unrelaxed Cell: [[17.19604339 0. 0. ] [ 0. 17.19604339 0. ] [ 0. 0. 17.19604339]] Unrelaxed Cell Vector: [17.196043387055393, 0.0, 17.196043387055393, 0.0, 0.0, 17.196043387055393] Unrelaxed Cell Energy: -1771.7338339813896 Energy of Unrelaxed Cell With Vacancy: -1771.7338339813896 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:57:47 -1764.952661* 0.3622 FIRE: 1 14:57:47 -1764.970295* 0.3376 FIRE: 2 14:57:48 -1765.001122* 0.2901 FIRE: 3 14:57:48 -1765.037612* 0.2281 FIRE: 4 14:57:48 -1765.071389* 0.1547 FIRE: 5 14:57:48 -1765.095592* 0.0797 FIRE: 6 14:57:48 -1765.106706* 0.0713 FIRE: 7 14:57:49 -1765.105555* 0.0831 FIRE: 8 14:57:49 -1765.105852* 0.0811 FIRE: 9 14:57:49 -1765.106419* 0.0774 FIRE: 10 14:57:49 -1765.107204* 0.0718 FIRE: 11 14:57:50 -1765.108136* 0.0647 FIRE: 12 14:57:50 -1765.109133* 0.0562 FIRE: 13 14:57:50 -1765.110112* 0.0467 FIRE: 14 14:57:50 -1765.110996* 0.0363 FIRE: 15 14:57:50 -1765.111789* 0.0245 FIRE: 16 14:57:51 -1765.112384* 0.0126 FIRE: 17 14:57:51 -1765.112693* 0.0133 FIRE: 18 14:57:51 -1765.112696* 0.0131 FIRE: 19 14:57:51 -1765.112708* 0.0129 FIRE: 20 14:57:51 -1765.112731* 0.0124 FIRE: 21 14:57:52 -1765.112763* 0.0116 FIRE: 22 14:57:52 -1765.112804* 0.0107 FIRE: 23 14:57:52 -1765.112849* 0.0096 FIRE: 24 14:57:52 -1765.112897* 0.0087 FIRE: 25 14:57:52 -1765.112944* 0.0077 FIRE: 26 14:57:53 -1765.112992* 0.0065 FIRE: 27 14:57:53 -1765.113037* 0.0050 FIRE: 28 14:57:53 -1765.113074* 0.0033 FIRE: 29 14:57:53 -1765.113097* 0.0035 FIRE: 30 14:57:53 -1765.113103* 0.0041 FIRE: 31 14:57:54 -1765.113104* 0.0041 FIRE: 32 14:57:54 -1765.113105* 0.0040 FIRE: 33 14:57:54 -1765.113106* 0.0039 FIRE: 34 14:57:54 -1765.113109* 0.0038 FIRE: 35 14:57:54 -1765.113111* 0.0036 FIRE: 36 14:57:55 -1765.113114* 0.0034 FIRE: 37 14:57:55 -1765.113117* 0.0031 FIRE: 38 14:57:55 -1765.113120* 0.0028 FIRE: 39 14:57:55 -1765.113124* 0.0025 FIRE: 40 14:57:55 -1765.113127* 0.0021 FIRE: 41 14:57:56 -1765.113131* 0.0016 FIRE: 42 14:57:56 -1765.113135* 0.0012 FIRE: 43 14:57:56 -1765.113138* 0.0012 FIRE: 44 14:57:56 -1765.113140* 0.0014 FIRE: 45 14:57:56 -1765.113143* 0.0016 FIRE: 46 14:57:57 -1765.113146* 0.0015 FIRE: 47 14:57:57 -1765.113149* 0.0013 FIRE: 48 14:57:57 -1765.113151* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518884 Iterations: 344 Function evaluations: 627 Current VFE: 2.5188836878980965 Energy of Supercell: -1771.7338339813896 Unrelaxed Cell Volume: 5084.937234604419 Current Relaxed Cell Volume: 5082.869678990876 Current Relaxation Volume: 2.067555613542936 Current Cell: [[1.71937124e+01 0.00000000e+00 0.00000000e+00] [2.81508984e-05 1.71937132e+01 0.00000000e+00] [2.74373868e-05 2.96911674e-05 1.71937116e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:00:01 -1765.113715* 0.0022 FIRE: 1 15:00:01 -1765.113715* 0.0020 FIRE: 2 15:00:01 -1765.113716* 0.0016 FIRE: 3 15:00:01 -1765.113717* 0.0010 FIRE: 4 15:00:01 -1765.113718* 0.0005 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518880 Iterations: 380 Function evaluations: 674 Current VFE: 2.518880247990637 Energy of Supercell: -1771.7338339813896 Unrelaxed Cell Volume: 5084.937234604419 Current Relaxed Cell Volume: 5082.865776056264 Current Relaxation Volume: 2.071458548155533 Current Cell: [[ 1.71937076e+01 0.00000000e+00 0.00000000e+00] [-5.03841649e-07 1.71937086e+01 0.00000000e+00] [ 3.12387845e-07 1.43153729e-07 1.71937079e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:02:14 -1765.113718* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518880 Iterations: 91 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:03:03 -1765.113718* 0.0005 FIRE: 1 15:03:04 -1765.113718* 0.0005 FIRE: 2 15:03:04 -1765.113718* 0.0004 FIRE: 3 15:03:04 -1765.113718* 0.0004 FIRE: 4 15:03:04 -1765.113719* 0.0003 FIRE: 5 15:03:04 -1765.113719* 0.0002 FIRE: 6 15:03:05 -1765.113719* 0.0001 FIRE: 7 15:03:05 -1765.113719* 0.0001 FIRE: 8 15:03:05 -1765.113719* 0.0001 FIRE: 9 15:03:05 -1765.113719* 0.0002 FIRE: 10 15:03:05 -1765.113719* 0.0002 FIRE: 11 15:03:06 -1765.113719* 0.0002 FIRE: 12 15:03:06 -1765.113719* 0.0002 FIRE: 13 15:03:06 -1765.113719* 0.0001 FIRE: 14 15:03:06 -1765.113719* 0.0001 FIRE: 15 15:03:06 -1765.113719* 0.0001 FIRE: 16 15:03:06 -1765.113719* 0.0001 FIRE: 17 15:03:07 -1765.113719* 0.0000 FIRE: 18 15:03:07 -1765.113719* 0.0000 FIRE: 19 15:03:07 -1765.113719* 0.0000 FIRE: 20 15:03:07 -1765.113719* 0.0000 Optimization terminated successfully. Current function value: 2.518879 Iterations: 190 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.518879263032204 Vacancy Formation Energy (unrelaxed): 2.67993758533612 Unrelaxed Cell Volume: 5084.937234604419 Relaxed Cell Volume: 5082.865776056264 Relaxation Volume: 2.071458548155533 Relaxed Cell Vector: [17.19370526655817, -5.071597623988252e-07, 17.193705199775692, 3.204044432090196e-07, 1.4251947470907903e-07, 17.193704940360817] Unrelaxed Cell Vector: [17.196043387055393, 0.0, 17.196043387055393, 0.0, 0.0, 17.196043387055393] Relaxed Cell: [[ 1.71937053e+01 0.00000000e+00 0.00000000e+00] [-5.07159762e-07 1.71937052e+01 0.00000000e+00] [ 3.20404443e-07 1.42519475e-07 1.71937049e+01]] Unrelaxed Cell: [[17.19604339 0. 0. ] [ 0. 17.19604339 0. ] [ 0. 0. 17.19604339]] Supercell Size: 7 Unrelaxed Cell: [[20.06205062 0. 0. ] [ 0. 20.06205062 0. ] [ 0. 0. 20.06205062]] Unrelaxed Cell Vector: [20.062050618231293, 0.0, 20.062050618231293, 0.0, 0.0, 20.062050618231293] Unrelaxed Cell Energy: -2813.447708590726 Energy of Unrelaxed Cell With Vacancy: -2813.447708590726 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:04:36 -2806.666535* 0.3622 FIRE: 1 15:04:37 -2806.684170* 0.3376 FIRE: 2 15:04:37 -2806.714997* 0.2901 FIRE: 3 15:04:37 -2806.751487* 0.2281 FIRE: 4 15:04:37 -2806.785263* 0.1547 FIRE: 5 15:04:37 -2806.809468* 0.0797 FIRE: 6 15:04:38 -2806.820584* 0.0713 FIRE: 7 15:04:38 -2806.819443* 0.0831 FIRE: 8 15:04:38 -2806.819741* 0.0811 FIRE: 9 15:04:38 -2806.820309* 0.0773 FIRE: 10 15:04:38 -2806.821096* 0.0718 FIRE: 11 15:04:39 -2806.822030* 0.0647 FIRE: 12 15:04:39 -2806.823029* 0.0562 FIRE: 13 15:04:39 -2806.824011* 0.0466 FIRE: 14 15:04:39 -2806.824898* 0.0363 FIRE: 15 15:04:39 -2806.825695* 0.0245 FIRE: 16 15:04:40 -2806.826296* 0.0127 FIRE: 17 15:04:40 -2806.826615* 0.0134 FIRE: 18 15:04:40 -2806.826635* 0.0131 FIRE: 19 15:04:40 -2806.826648* 0.0128 FIRE: 20 15:04:40 -2806.826672* 0.0123 FIRE: 21 15:04:41 -2806.826706* 0.0116 FIRE: 22 15:04:41 -2806.826749* 0.0106 FIRE: 23 15:04:41 -2806.826797* 0.0096 FIRE: 24 15:04:41 -2806.826848* 0.0087 FIRE: 25 15:04:41 -2806.826899* 0.0077 FIRE: 26 15:04:42 -2806.826952* 0.0065 FIRE: 27 15:04:42 -2806.827003* 0.0051 FIRE: 28 15:04:42 -2806.827046* 0.0034 FIRE: 29 15:04:42 -2806.827077* 0.0033 FIRE: 30 15:04:42 -2806.827093* 0.0043 FIRE: 31 15:04:43 -2806.827099* 0.0061 FIRE: 32 15:04:43 -2806.827100* 0.0061 FIRE: 33 15:04:43 -2806.827103* 0.0059 FIRE: 34 15:04:43 -2806.827106* 0.0057 FIRE: 35 15:04:43 -2806.827111* 0.0054 FIRE: 36 15:04:44 -2806.827117* 0.0051 FIRE: 37 15:04:44 -2806.827123* 0.0047 FIRE: 38 15:04:44 -2806.827129* 0.0043 FIRE: 39 15:04:44 -2806.827136* 0.0038 FIRE: 40 15:04:44 -2806.827143* 0.0031 FIRE: 41 15:04:45 -2806.827150* 0.0024 FIRE: 42 15:04:45 -2806.827157* 0.0017 FIRE: 43 15:04:45 -2806.827163* 0.0016 FIRE: 44 15:04:45 -2806.827168* 0.0016 FIRE: 45 15:04:45 -2806.827173* 0.0020 FIRE: 46 15:04:46 -2806.827178* 0.0021 FIRE: 47 15:04:46 -2806.827184* 0.0019 FIRE: 48 15:04:46 -2806.827191* 0.0016 FIRE: 49 15:04:46 -2806.827197* 0.0012 FIRE: 50 15:04:46 -2806.827200* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518917 Iterations: 399 Function evaluations: 697 Current VFE: 2.5189173907087934 Energy of Supercell: -2813.447708590726 Unrelaxed Cell Volume: 8074.691997543129 Current Relaxed Cell Volume: 8072.624424158481 Current Relaxation Volume: 2.0675733846483126 Current Cell: [[ 2.00603380e+01 0.00000000e+00 0.00000000e+00] [ 7.38423708e-07 2.00603382e+01 0.00000000e+00] [-4.81338251e-07 4.44301921e-07 2.00603382e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:07:05 -2806.827555* 0.0015 FIRE: 1 15:07:05 -2806.827556* 0.0013 FIRE: 2 15:07:05 -2806.827557* 0.0011 FIRE: 3 15:07:06 -2806.827557* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518915 Iterations: 139 Function evaluations: 315 Current VFE: 2.5189154348272496 Energy of Supercell: -2813.447708590726 Unrelaxed Cell Volume: 8074.691997543129 Current Relaxed Cell Volume: 8072.622570940627 Current Relaxation Volume: 2.0694266025020625 Current Cell: [[ 2.00603366e+01 0.00000000e+00 0.00000000e+00] [ 7.42383539e-07 2.00603366e+01 0.00000000e+00] [-4.93558357e-07 4.43287999e-07 2.00603366e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:08:08 -2806.827557* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.518915 Iterations: 116 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:09:04 -2806.827557* 0.0007 FIRE: 1 15:09:04 -2806.827558* 0.0007 FIRE: 2 15:09:04 -2806.827558* 0.0005 FIRE: 3 15:09:04 -2806.827558* 0.0004 FIRE: 4 15:09:05 -2806.827558* 0.0002 FIRE: 5 15:09:05 -2806.827558* 0.0001 FIRE: 6 15:09:05 -2806.827558* 0.0002 FIRE: 7 15:09:05 -2806.827558* 0.0002 FIRE: 8 15:09:05 -2806.827558* 0.0003 FIRE: 9 15:09:06 -2806.827558* 0.0003 FIRE: 10 15:09:06 -2806.827558* 0.0002 FIRE: 11 15:09:06 -2806.827558* 0.0002 FIRE: 12 15:09:06 -2806.827558* 0.0002 FIRE: 13 15:09:06 -2806.827558* 0.0002 FIRE: 14 15:09:07 -2806.827558* 0.0002 FIRE: 15 15:09:07 -2806.827558* 0.0001 FIRE: 16 15:09:07 -2806.827558* 0.0001 FIRE: 17 15:09:07 -2806.827558* 0.0001 FIRE: 18 15:09:07 -2806.827558* 0.0000 FIRE: 19 15:09:08 -2806.827558* 0.0000 FIRE: 20 15:09:08 -2806.827558* 0.0000 Optimization terminated successfully. Current function value: 2.518915 Iterations: 173 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.518914530973234 Vacancy Formation Energy (unrelaxed): 2.679937585337939 Unrelaxed Cell Volume: 8074.691997543129 Relaxed Cell Volume: 8072.622570940627 Relaxation Volume: 2.0694266025020625 Relaxed Cell Vector: [20.06033499051096, 7.607309229669103e-07, 20.060335005625962, -4.987547889939682e-07, 4.525539532227775e-07, 20.060334978247454] Unrelaxed Cell Vector: [20.062050618231293, 0.0, 20.062050618231293, 0.0, 0.0, 20.062050618231293] Relaxed Cell: [[ 2.00603350e+01 0.00000000e+00 0.00000000e+00] [ 7.60730923e-07 2.00603350e+01 0.00000000e+00] [-4.98754789e-07 4.52553953e-07 2.00603350e+01]] Unrelaxed Cell: [[20.06205062 0. 0. ] [ 0. 20.06205062 0. ] [ 0. 0. 20.06205062]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.6799375853383935, 2.67993758533612, 2.679937585337939] Formation Energy By Size: [2.518982480090017, 2.518879263032204, 2.518914530973234] Relaxation Volume By Size: [2.0751393695300067, 2.071458548155533, 2.0694266025020625] [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: [2.67993759 2.67993759] Fitting Results: (array([2.67993759e+00, 6.74553131e-10]), 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: [2.51898248 2.51887926] Fitting Results: (array([2.51873748, 0.03062484]), 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: [2.07513937 2.07145855] Fitting Results: (array([2.06640247, 1.09211184]), 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: [2.67993759 2.67993759] Fitting Results: (array([ 2.67993759e+00, -1.06103064e-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: [2.51887926 2.51891453] Fitting Results: (array([ 2.51897451, -0.02057426]), 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: [2.07145855 2.0694266 ] Fitting Results: (array([2.06597069, 1.1853763 ]), 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: [2.67993759 2.67993759 2.67993759] Fitting Results: (array([2.67993759e+00, 1.70855442e-10]), array([2.50497896e-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: [2.51898248 2.51887926 2.51891453] Fitting Results: (array([2.51884374, 0.01576359]), array([2.17922185e-09]), 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: [2.07513937 2.07145855 2.0694266 ] Fitting Results: (array([2.06620891, 1.11918315]), array([7.23117876e-09]), 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: [2.67993759 2.67993759 2.67993759] Fitting Results: (array([ 2.67993759e+00, -1.03710193e-08, 4.49401582e-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: [2.51898248 2.51887926 2.51891453] Fitting Results: (array([ 2.51922302, -0.29516921, 1.32551082]), 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: [2.07513937 2.07145855 2.0694266 ] Fitting Results: (array([ 2.06551802, 1.68557939, -2.41455501]), 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: [2.67993759 2.67993759 2.67993759] Fitting Results: (array([ 2.67993759e+00, -5.30805584e-09, 1.05351253e-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: [2.51898248 2.51887926 2.51891453] Fitting Results: (array([ 2.51915483, -0.14583701, 3.10733722]), 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: [2.07513937 2.07145855 2.0694266 ] Fitting Results: (array([ 2.06564223, 1.41355534, -5.66033602]), 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: [2.67993759 2.67993759 2.67993759] Fitting Results: (array([ 2.67993759e+00, -3.63702172e-09, 3.41398265e-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: [2.51898248 2.51887926 2.51891453] Fitting Results: (array([ 2.51911043, -0.09654982, 10.06954833]), 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: [2.07513937 2.07145855 2.0694266 ] Fitting Results: (array([ 2.06572311, 1.32377364, -18.3427234 ]), 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: [[2.6799375853329974, 2.6799375853410323], [2.6799375853365994], [2.6799375853494576], [2.679937585347146], [2.6799375853456415]] Formation Energy Fits By Size: [[2.518737481359384, 2.5189745142430175], [2.518843742625552], [2.519223016459728], [2.5191548282389387], [2.519110427593725]] Relaxation Volume Fits By Size: [[2.0664024748389487, 2.065970694933954], [2.066208908955992], [2.065518022452912], [2.0656422343472425], [2.0657231147132022]] [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" 2.6799375853410323 "source-unit" "eV" "source-std-uncert-value" 9.038540156718006e-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" [ "bcc" ] } "host-a" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-c" { "source-value" 2.866007231175899 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101235726808907 "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" 2.866007231175899 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.866007231175899 "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" [ "Cr" ] } } { "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" 2.5189745142430175 "source-unit" "eV" "source-std-uncert-value" 0.0002485038604571312 } "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" 2.866007231175899 "source-unit" "angstrom" } "host-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-c" { "source-value" 2.866007231175899 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101235726808907 "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" 2.866007231175899 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.866007231175899 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.065970694933954 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0019949144413660452 } "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" 2.866007231175899 "source-unit" "angstrom" } "host-b" { "source-value" 2.866007231175899 "source-unit" "angstrom" } "host-c" { "source-value" 2.866007231175899 "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" [ "Cr" ] } } ]