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_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 [2.880039922893047] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.40019961 0. 0. ] [ 0. 14.40019961 0. ] [ 0. 0. 14.40019961]] Unrelaxed Cell Vector: [14.400199614465235, 0.0, 14.400199614465235, 0.0, 0.0, 14.400199614465235] Unrelaxed Cell Energy: -1025.0047570526872 Energy of Unrelaxed Cell With Vacancy: -1025.0047570526872 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:06:44 -1018.891074* 0.4777 FIRE: 1 14:06:44 -1018.914768* 0.4423 FIRE: 2 14:06:45 -1018.954800* 0.3739 FIRE: 3 14:06:45 -1018.999460* 0.2779 FIRE: 4 14:06:45 -1019.037494* 0.2009 FIRE: 5 14:06:45 -1019.062801* 0.1931 FIRE: 6 14:06:45 -1019.076054* 0.1562 FIRE: 7 14:06:45 -1019.081032* 0.1390 FIRE: 8 14:06:46 -1019.081973* 0.1350 FIRE: 9 14:06:46 -1019.083741* 0.1271 FIRE: 10 14:06:46 -1019.086122* 0.1155 FIRE: 11 14:06:46 -1019.088827* 0.1007 FIRE: 12 14:06:47 -1019.091535* 0.0831 FIRE: 13 14:06:47 -1019.093931* 0.0632 FIRE: 14 14:06:47 -1019.095753* 0.0417 FIRE: 15 14:06:47 -1019.096900* 0.0172 FIRE: 16 14:06:47 -1019.097116* 0.0245 FIRE: 17 14:06:47 -1019.097131* 0.0242 FIRE: 18 14:06:47 -1019.097162* 0.0237 FIRE: 19 14:06:48 -1019.097206* 0.0229 FIRE: 20 14:06:48 -1019.097261* 0.0219 FIRE: 21 14:06:48 -1019.097326* 0.0207 FIRE: 22 14:06:48 -1019.097398* 0.0192 FIRE: 23 14:06:48 -1019.097473* 0.0175 FIRE: 24 14:06:48 -1019.097556* 0.0155 FIRE: 25 14:06:49 -1019.097644* 0.0131 FIRE: 26 14:06:49 -1019.097730* 0.0103 FIRE: 27 14:06:49 -1019.097807* 0.0070 FIRE: 28 14:06:49 -1019.097865* 0.0048 FIRE: 29 14:06:49 -1019.097899* 0.0079 FIRE: 30 14:06:49 -1019.097910* 0.0102 FIRE: 31 14:06:50 -1019.097911* 0.0101 FIRE: 32 14:06:50 -1019.097914* 0.0099 FIRE: 33 14:06:50 -1019.097919* 0.0096 FIRE: 34 14:06:50 -1019.097924* 0.0092 FIRE: 35 14:06:50 -1019.097931* 0.0088 FIRE: 36 14:06:51 -1019.097938* 0.0082 FIRE: 37 14:06:51 -1019.097946* 0.0076 FIRE: 38 14:06:51 -1019.097954* 0.0068 FIRE: 39 14:06:51 -1019.097963* 0.0059 FIRE: 40 14:06:51 -1019.097972* 0.0048 FIRE: 41 14:06:51 -1019.097981* 0.0036 FIRE: 42 14:06:52 -1019.097988* 0.0022 FIRE: 43 14:06:52 -1019.097992* 0.0029 FIRE: 44 14:06:52 -1019.097994* 0.0035 FIRE: 45 14:06:52 -1019.097995* 0.0038 FIRE: 46 14:06:52 -1019.097995* 0.0037 FIRE: 47 14:06:52 -1019.097996* 0.0036 FIRE: 48 14:06:53 -1019.097997* 0.0035 FIRE: 49 14:06:53 -1019.097998* 0.0033 FIRE: 50 14:06:53 -1019.097999* 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806199 Iterations: 315 Function evaluations: 586 Current VFE: 1.806198718873702 Energy of Supercell: -1025.0047570526872 Unrelaxed Cell Volume: 2986.1081778878893 Current Relaxed Cell Volume: 2987.693279607849 Current Relaxation Volume: -1.5851017199597663 Current Cell: [[1.44027466e+01 0.00000000e+00 0.00000000e+00] [5.45200756e-05 1.44027474e+01 0.00000000e+00] [4.09276445e-05 3.51410205e-05 1.44027475e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:09:21 -1019.098539* 0.0019 FIRE: 1 14:09:21 -1019.098541* 0.0017 FIRE: 2 14:09:22 -1019.098544* 0.0013 FIRE: 3 14:09:22 -1019.098547* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806191 Iterations: 311 Function evaluations: 576 Current VFE: 1.8061907834628528 Energy of Supercell: -1025.0047570526872 Unrelaxed Cell Volume: 2986.1081778878893 Current Relaxed Cell Volume: 2987.6974788711204 Current Relaxation Volume: -1.589300983231169 Current Cell: [[ 1.44027542e+01 0.00000000e+00 0.00000000e+00] [-4.06844578e-07 1.44027537e+01 0.00000000e+00] [-3.22558169e-07 2.71592835e-07 1.44027538e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:11:25 -1019.098547* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806191 Iterations: 127 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:12:13 -1019.098547* 0.0009 FIRE: 1 14:12:13 -1019.098548* 0.0008 FIRE: 2 14:12:13 -1019.098548* 0.0008 FIRE: 3 14:12:13 -1019.098549* 0.0007 FIRE: 4 14:12:13 -1019.098550* 0.0007 FIRE: 5 14:12:13 -1019.098551* 0.0005 FIRE: 6 14:12:13 -1019.098551* 0.0004 FIRE: 7 14:12:13 -1019.098551* 0.0002 FIRE: 8 14:12:13 -1019.098551* 0.0002 FIRE: 9 14:12:13 -1019.098551* 0.0002 FIRE: 10 14:12:14 -1019.098551* 0.0002 FIRE: 11 14:12:14 -1019.098551* 0.0002 FIRE: 12 14:12:14 -1019.098551* 0.0001 FIRE: 13 14:12:14 -1019.098551* 0.0001 FIRE: 14 14:12:14 -1019.098551* 0.0001 FIRE: 15 14:12:14 -1019.098551* 0.0001 FIRE: 16 14:12:14 -1019.098551* 0.0001 FIRE: 17 14:12:14 -1019.098551* 0.0001 FIRE: 18 14:12:14 -1019.098551* 0.0001 FIRE: 19 14:12:15 -1019.098551* 0.0001 FIRE: 20 14:12:15 -1019.098551* 0.0001 Optimization terminated successfully. Current function value: 1.806187 Iterations: 192 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.806186861740116 Vacancy Formation Energy (unrelaxed): 2.013663958960933 Unrelaxed Cell Volume: 2986.1081778878893 Relaxed Cell Volume: 2987.6974788711204 Relaxation Volume: -1.589300983231169 Relaxed Cell Vector: [14.40276544796976, -4.144277305939093e-07, 14.402765862423497, -3.296702327691939e-07, 2.6727434825554124e-07, 14.402765487840256] Unrelaxed Cell Vector: [14.400199614465235, 0.0, 14.400199614465235, 0.0, 0.0, 14.400199614465235] Relaxed Cell: [[ 1.44027654e+01 0.00000000e+00 0.00000000e+00] [-4.14427731e-07 1.44027659e+01 0.00000000e+00] [-3.29670233e-07 2.67274348e-07 1.44027655e+01]] Unrelaxed Cell: [[14.40019961 0. 0. ] [ 0. 14.40019961 0. ] [ 0. 0. 14.40019961]] Supercell Size: 6 Unrelaxed Cell: [[17.28023954 0. 0. ] [ 0. 17.28023954 0. ] [ 0. 0. 17.28023954]] Unrelaxed Cell Vector: [17.28023953735828, 0.0, 17.28023953735828, 0.0, 0.0, 17.28023953735828] Unrelaxed Cell Energy: -1771.2082201872838 Energy of Unrelaxed Cell With Vacancy: -1771.2082201872838 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:13:34 -1765.094537* 0.4777 FIRE: 1 14:13:35 -1765.118233* 0.4423 FIRE: 2 14:13:35 -1765.158275* 0.3738 FIRE: 3 14:13:35 -1765.202957* 0.2778 FIRE: 4 14:13:35 -1765.241013* 0.2010 FIRE: 5 14:13:35 -1765.266299* 0.1937 FIRE: 6 14:13:35 -1765.279454* 0.1572 FIRE: 7 14:13:35 -1765.284259* 0.1380 FIRE: 8 14:13:36 -1765.285198* 0.1340 FIRE: 9 14:13:36 -1765.286962* 0.1261 FIRE: 10 14:13:36 -1765.289337* 0.1146 FIRE: 11 14:13:36 -1765.292036* 0.0999 FIRE: 12 14:13:36 -1765.294740* 0.0823 FIRE: 13 14:13:36 -1765.297134* 0.0625 FIRE: 14 14:13:37 -1765.298954* 0.0412 FIRE: 15 14:13:37 -1765.300096* 0.0168 FIRE: 16 14:13:37 -1765.300297* 0.0243 FIRE: 17 14:13:37 -1765.300311* 0.0240 FIRE: 18 14:13:37 -1765.300340* 0.0235 FIRE: 19 14:13:37 -1765.300381* 0.0227 FIRE: 20 14:13:38 -1765.300434* 0.0217 FIRE: 21 14:13:38 -1765.300495* 0.0205 FIRE: 22 14:13:38 -1765.300562* 0.0191 FIRE: 23 14:13:38 -1765.300632* 0.0174 FIRE: 24 14:13:38 -1765.300710* 0.0154 FIRE: 25 14:13:38 -1765.300792* 0.0130 FIRE: 26 14:13:38 -1765.300872* 0.0102 FIRE: 27 14:13:38 -1765.300943* 0.0070 FIRE: 28 14:13:39 -1765.300996* 0.0044 FIRE: 29 14:13:39 -1765.301026* 0.0074 FIRE: 30 14:13:39 -1765.301035* 0.0098 FIRE: 31 14:13:39 -1765.301037* 0.0097 FIRE: 32 14:13:39 -1765.301040* 0.0095 FIRE: 33 14:13:39 -1765.301044* 0.0093 FIRE: 34 14:13:40 -1765.301049* 0.0089 FIRE: 35 14:13:40 -1765.301056* 0.0084 FIRE: 36 14:13:40 -1765.301063* 0.0079 FIRE: 37 14:13:40 -1765.301070* 0.0073 FIRE: 38 14:13:40 -1765.301079* 0.0066 FIRE: 39 14:13:40 -1765.301087* 0.0057 FIRE: 40 14:13:40 -1765.301096* 0.0047 FIRE: 41 14:13:40 -1765.301104* 0.0035 FIRE: 42 14:13:41 -1765.301111* 0.0021 FIRE: 43 14:13:41 -1765.301115* 0.0027 FIRE: 44 14:13:41 -1765.301117* 0.0032 FIRE: 45 14:13:41 -1765.301118* 0.0035 FIRE: 46 14:13:41 -1765.301118* 0.0035 FIRE: 47 14:13:42 -1765.301119* 0.0034 FIRE: 48 14:13:42 -1765.301120* 0.0033 FIRE: 49 14:13:42 -1765.301120* 0.0031 FIRE: 50 14:13:42 -1765.301122* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806769 Iterations: 310 Function evaluations: 587 Current VFE: 1.8067688303854084 Energy of Supercell: -1771.2082201872838 Unrelaxed Cell Volume: 5159.994931390268 Current Relaxed Cell Volume: 5161.564824786221 Current Relaxation Volume: -1.5698933959529313 Current Cell: [[1.72819932e+01 0.00000000e+00 0.00000000e+00] [3.59146965e-05 1.72819909e+01 0.00000000e+00] [3.20972421e-05 1.77888487e-05 1.72819914e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:14:59 -1765.301432* 0.0020 FIRE: 1 14:14:59 -1765.301434* 0.0017 FIRE: 2 14:14:59 -1765.301437* 0.0013 FIRE: 3 14:14:59 -1765.301439* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806762 Iterations: 298 Function evaluations: 553 Current VFE: 1.806762064431041 Energy of Supercell: -1771.2082201872838 Unrelaxed Cell Volume: 5159.994931390268 Current Relaxed Cell Volume: 5161.56709241648 Current Relaxation Volume: -1.5721610262116883 Current Cell: [[ 1.72819946e+01 0.00000000e+00 0.00000000e+00] [-7.46317265e-07 1.72819943e+01 0.00000000e+00] [-1.03327598e-06 1.81375010e-06 1.72819942e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:01 -1765.301439* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806762 Iterations: 116 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:16:24 -1765.301439* 0.0007 FIRE: 1 14:16:24 -1765.301439* 0.0006 FIRE: 2 14:16:25 -1765.301440* 0.0006 FIRE: 3 14:16:25 -1765.301441* 0.0006 FIRE: 4 14:16:25 -1765.301441* 0.0006 FIRE: 5 14:16:25 -1765.301442* 0.0006 FIRE: 6 14:16:25 -1765.301442* 0.0004 FIRE: 7 14:16:25 -1765.301442* 0.0002 FIRE: 8 14:16:25 -1765.301442* 0.0002 FIRE: 9 14:16:25 -1765.301442* 0.0002 FIRE: 10 14:16:25 -1765.301442* 0.0002 FIRE: 11 14:16:25 -1765.301442* 0.0001 FIRE: 12 14:16:25 -1765.301442* 0.0001 FIRE: 13 14:16:26 -1765.301442* 0.0001 FIRE: 14 14:16:26 -1765.301442* 0.0001 FIRE: 15 14:16:26 -1765.301442* 0.0001 FIRE: 16 14:16:26 -1765.301442* 0.0001 FIRE: 17 14:16:26 -1765.301442* 0.0001 FIRE: 18 14:16:26 -1765.301442* 0.0001 FIRE: 19 14:16:26 -1765.301442* 0.0001 FIRE: 20 14:16:26 -1765.301442* 0.0001 Optimization terminated successfully. Current function value: 1.806759 Iterations: 203 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.8067590056084555 Vacancy Formation Energy (unrelaxed): 2.013663958963889 Unrelaxed Cell Volume: 5159.994931390268 Relaxed Cell Volume: 5161.56709241648 Relaxation Volume: -1.5721610262116883 Relaxed Cell Vector: [17.28199944902245, -7.40132632770056e-07, 17.281999665132282, -1.0536219173246357e-06, 1.8527440100729374e-06, 17.281999207969427] Unrelaxed Cell Vector: [17.28023953735828, 0.0, 17.28023953735828, 0.0, 0.0, 17.28023953735828] Relaxed Cell: [[ 1.72819994e+01 0.00000000e+00 0.00000000e+00] [-7.40132633e-07 1.72819997e+01 0.00000000e+00] [-1.05362192e-06 1.85274401e-06 1.72819992e+01]] Unrelaxed Cell: [[17.28023954 0. 0. ] [ 0. 17.28023954 0. ] [ 0. 0. 17.28023954]] Supercell Size: 7 Unrelaxed Cell: [[20.16027946 0. 0. ] [ 0. 20.16027946 0. ] [ 0. 0. 20.16027946]] Unrelaxed Cell Vector: [20.160279460251328, 0.0, 20.160279460251328, 0.0, 0.0, 20.160279460251328] Unrelaxed Cell Energy: -2812.6130533519645 Energy of Unrelaxed Cell With Vacancy: -2812.6130533519645 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:17:14 -2806.499370* 0.4777 FIRE: 1 14:17:14 -2806.523066* 0.4423 FIRE: 2 14:17:15 -2806.563108* 0.3738 FIRE: 3 14:17:15 -2806.607796* 0.2778 FIRE: 4 14:17:15 -2806.645872* 0.2010 FIRE: 5 14:17:15 -2806.671205* 0.1937 FIRE: 6 14:17:15 -2806.684420* 0.1573 FIRE: 7 14:17:15 -2806.689258* 0.1380 FIRE: 8 14:17:15 -2806.690192* 0.1340 FIRE: 9 14:17:15 -2806.691946* 0.1261 FIRE: 10 14:17:15 -2806.694307* 0.1146 FIRE: 11 14:17:15 -2806.696989* 0.0999 FIRE: 12 14:17:15 -2806.699673* 0.0823 FIRE: 13 14:17:15 -2806.702046* 0.0625 FIRE: 14 14:17:15 -2806.703846* 0.0411 FIRE: 15 14:17:15 -2806.704971* 0.0167 FIRE: 16 14:17:15 -2806.705161* 0.0239 FIRE: 17 14:17:15 -2806.705176* 0.0237 FIRE: 18 14:17:16 -2806.705206* 0.0232 FIRE: 19 14:17:16 -2806.705248* 0.0224 FIRE: 20 14:17:16 -2806.705302* 0.0214 FIRE: 21 14:17:16 -2806.705364* 0.0202 FIRE: 22 14:17:16 -2806.705433* 0.0187 FIRE: 23 14:17:16 -2806.705505* 0.0171 FIRE: 24 14:17:16 -2806.705586* 0.0151 FIRE: 25 14:17:16 -2806.705670* 0.0127 FIRE: 26 14:17:16 -2806.705754* 0.0099 FIRE: 27 14:17:16 -2806.705829* 0.0067 FIRE: 28 14:17:17 -2806.705887* 0.0044 FIRE: 29 14:17:17 -2806.705922* 0.0074 FIRE: 30 14:17:17 -2806.705937* 0.0097 FIRE: 31 14:17:17 -2806.705938* 0.0097 FIRE: 32 14:17:17 -2806.705941* 0.0095 FIRE: 33 14:17:17 -2806.705946* 0.0092 FIRE: 34 14:17:17 -2806.705951* 0.0088 FIRE: 35 14:17:17 -2806.705958* 0.0084 FIRE: 36 14:17:17 -2806.705965* 0.0079 FIRE: 37 14:17:17 -2806.705973* 0.0073 FIRE: 38 14:17:17 -2806.705982* 0.0066 FIRE: 39 14:17:17 -2806.705991* 0.0057 FIRE: 40 14:17:17 -2806.706001* 0.0047 FIRE: 41 14:17:18 -2806.706010* 0.0035 FIRE: 42 14:17:18 -2806.706017* 0.0022 FIRE: 43 14:17:18 -2806.706023* 0.0026 FIRE: 44 14:17:18 -2806.706026* 0.0032 FIRE: 45 14:17:18 -2806.706029* 0.0035 FIRE: 46 14:17:18 -2806.706031* 0.0034 FIRE: 47 14:17:18 -2806.706034* 0.0029 FIRE: 48 14:17:18 -2806.706036* 0.0024 FIRE: 49 14:17:18 -2806.706037* 0.0017 FIRE: 50 14:17:18 -2806.706038* 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: 1.806800 Iterations: 243 Function evaluations: 497 Current VFE: 1.806799537209372 Energy of Supercell: -2812.6130533519645 Unrelaxed Cell Volume: 8193.880840124362 Current Relaxed Cell Volume: 8195.452229678676 Current Relaxation Volume: -1.5713895543140097 Current Cell: [[2.01615662e+01 0.00000000e+00 0.00000000e+00] [2.09738757e-05 2.01615693e+01 0.00000000e+00] [6.94009971e-05 4.69434588e-05 2.01615689e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:18:09 -2806.706235* 0.0016 FIRE: 1 14:18:09 -2806.706235* 0.0014 FIRE: 2 14:18:09 -2806.706237* 0.0011 FIRE: 3 14:18:09 -2806.706238* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806796 Iterations: 352 Function evaluations: 635 Current VFE: 1.8067963962216709 Energy of Supercell: -2812.6130533519645 Unrelaxed Cell Volume: 8193.880840124362 Current Relaxed Cell Volume: 8195.453273094052 Current Relaxation Volume: -1.5724329696895438 Current Cell: [[ 2.01615695e+01 0.00000000e+00 0.00000000e+00] [ 9.44590164e-07 2.01615688e+01 0.00000000e+00] [-3.01822062e-07 6.87319206e-07 2.01615686e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:19:06 -2806.706238* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.806796 Iterations: 105 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:19:35 -2806.706238* 0.0007 FIRE: 1 14:19:35 -2806.706238* 0.0006 FIRE: 2 14:19:36 -2806.706239* 0.0006 FIRE: 3 14:19:36 -2806.706239* 0.0005 FIRE: 4 14:19:36 -2806.706240* 0.0005 FIRE: 5 14:19:36 -2806.706240* 0.0004 FIRE: 6 14:19:36 -2806.706240* 0.0003 FIRE: 7 14:19:36 -2806.706240* 0.0001 FIRE: 8 14:19:36 -2806.706240* 0.0001 FIRE: 9 14:19:36 -2806.706240* 0.0001 FIRE: 10 14:19:36 -2806.706240* 0.0001 FIRE: 11 14:19:36 -2806.706240* 0.0001 FIRE: 12 14:19:37 -2806.706240* 0.0001 FIRE: 13 14:19:37 -2806.706240* 0.0001 FIRE: 14 14:19:37 -2806.706240* 0.0001 FIRE: 15 14:19:37 -2806.706240* 0.0001 FIRE: 16 14:19:37 -2806.706240* 0.0001 FIRE: 17 14:19:37 -2806.706240* 0.0001 FIRE: 18 14:19:37 -2806.706240* 0.0000 FIRE: 19 14:19:37 -2806.706240* 0.0000 FIRE: 20 14:19:37 -2806.706240* 0.0000 Optimization terminated successfully. Current function value: 1.806794 Iterations: 175 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.806793832594849 Vacancy Formation Energy (unrelaxed): 2.0136639589354672 Unrelaxed Cell Volume: 8193.880840124362 Relaxed Cell Volume: 8195.453273094052 Relaxation Volume: -1.5724329696895438 Relaxed Cell Vector: [20.16157095154152, 9.577993989952206e-07, 20.161571335728812, -3.008793472630113e-07, 7.003368421742837e-07, 20.161570987348902] Unrelaxed Cell Vector: [20.160279460251328, 0.0, 20.160279460251328, 0.0, 0.0, 20.160279460251328] Relaxed Cell: [[ 2.01615710e+01 0.00000000e+00 0.00000000e+00] [ 9.57799399e-07 2.01615713e+01 0.00000000e+00] [-3.00879347e-07 7.00336842e-07 2.01615710e+01]] Unrelaxed Cell: [[20.16027946 0. 0. ] [ 0. 20.16027946 0. ] [ 0. 0. 20.16027946]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.013663958960933, 2.013663958963889, 2.0136639589354672] Formation Energy By Size: [1.806186861740116, 1.8067590056084555, 1.806793832594849] Relaxation Volume By Size: [-1.589300983231169, -1.5721610262116883, -1.5724329696895438] [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: [2.01366396 2.01366396] Fitting Results: (array([ 2.01366396e+00, -8.77105411e-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: [1.80618686 1.80675901] Fitting Results: (array([ 1.80754492, -0.16975697]), 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: [-1.58930098 -1.57216103] Fitting Results: (array([-1.54861713, -5.08548175]), 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: [2.01366396 2.01366396] Fitting Results: (array([2.01366396e+00, 1.65800693e-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: [1.80675901 1.80679383] Fitting Results: (array([ 1.80685307, -0.02031702]), 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: [-1.57216103 -1.57243297] Fitting Results: (array([-1.57289549, 0.15864369]), 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: [2.01366396 2.01366396 2.01366396] Fitting Results: (array([2.01366396e+00, 4.19034110e-09]), array([2.53354163e-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: [1.80618686 1.80675901 1.80679383] Fitting Results: (array([ 1.80723476, -0.12637994]), array([1.85656505e-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: [-1.58930098 -1.57216103 -1.57243297] Fitting Results: (array([-1.55950106, -3.56330096]), array([2.28624562e-05]), 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: [2.01366396 2.01366396 2.01366396] Fitting Results: (array([ 2.01366396e+00, 1.10208396e-07, -4.51956439e-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: [1.80618686 1.80675901 1.80679383] Fitting Results: (array([ 1.80612774, 0.78117076, -3.86890122]), 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: [-1.58930098 -1.57216103 -1.57243297] Fitting Results: (array([ -1.59834861, 28.28433886, -135.76693038]), 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: [2.01366396 2.01366396 2.01366396] Fitting Results: (array([ 2.01366396e+00, 5.92909311e-08, -1.05950177e-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: [1.80618686 1.80675901 1.80679383] Fitting Results: (array([ 1.80632677, 0.3452999 , -9.06969641]), 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: [-1.58930098 -1.57216103 -1.57243297] Fitting Results: (array([ -1.59136435, 12.9888207 , -318.27249434]), 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: [2.01366396 2.01366396 2.01366396] Fitting Results: (array([ 2.01366396e+00, 4.24855914e-08, -3.43339121e-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: [1.80618686 1.80675901 1.80679383] Fitting Results: (array([ 1.80645636, 0.20144046, -29.39099937]), 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: [-1.58930098 -1.57216103 -1.57243297] Fitting Results: (array([ -1.58681656, 7.94052581, -1031.38476279]), 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: [[2.0136639589679493, 2.013663958887129], [2.013663958931718], [2.0136639588023963], [2.0136639588256466], [2.0136639588407865]] Formation Energy Fits By Size: [[1.8075449175155154, 1.8068530658945414], [1.8072347621137925], [1.8061277375822302], [1.8063267653726454], [1.8064563619834333]] Relaxation Volume Fits By Size: [[-1.5486171292069075, -1.5728954877306212], [-1.5595010583802005], [-1.5983486055377398], [-1.591364350669528], [-1.5868165648657786]] [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" 2.013663958887129 "source-unit" "eV" "source-std-uncert-value" 2.563626823338956e-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" 2.880039922893047 "source-unit" "angstrom" } "host-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "host-c" { "source-value" 2.880039922893047 "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" 4.100019028209994 "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" 2.880039922893047 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.880039922893047 "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" 1.8068530658945414 "source-unit" "eV" "source-std-uncert-value" 0.000725332842785089 } "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" 2.880039922893047 "source-unit" "angstrom" } "host-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "host-c" { "source-value" 2.880039922893047 "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" 4.100019028209994 "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" 2.880039922893047 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.880039922893047 "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" -1.5728954877306212 "source-unit" "angstrom^3" "source-std-uncert-value" 0.025582300150469146 } "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" 2.880039922893047 "source-unit" "angstrom" } "host-b" { "source-value" 2.880039922893047 "source-unit" "angstrom" } "host-c" { "source-value" 2.880039922893047 "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" ] } } ]