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: Ni fcc EAM_Dynamo_Zhou_Johnson_Ni__MO_110256178378_004 [3.51961838007] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07847352 0. 0. ] [ 0. 14.07847352 0. ] [ 0. 0. 14.07847352]] Unrelaxed Cell Vector: [14.07847352028, 0.0, 14.07847352028, 0.0, 0.0, 14.07847352028] Unrelaxed Cell Energy: -1139.19930379 Energy of Unrelaxed Cell With Vacancy: -1139.19930379 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:35:25 -1132.981469 0.3145 FIRE: 1 14:35:25 -1132.990057 0.2794 FIRE: 2 14:35:25 -1133.009229 0.2132 FIRE: 3 14:35:25 -1133.027112 0.1247 FIRE: 4 14:35:25 -1133.036589 0.0569 FIRE: 5 14:35:25 -1133.037066 0.0636 FIRE: 6 14:35:25 -1133.037840 0.0608 FIRE: 7 14:35:25 -1133.038458 0.0555 FIRE: 8 14:35:25 -1133.039504 0.0477 FIRE: 9 14:35:25 -1133.040833 0.0401 FIRE: 10 14:35:25 -1133.041941 0.0326 FIRE: 11 14:35:25 -1133.042862 0.0242 FIRE: 12 14:35:25 -1133.043268 0.0154 FIRE: 13 14:35:25 -1133.043611 0.0135 FIRE: 14 14:35:26 -1133.043593 0.0260 FIRE: 15 14:35:26 -1133.043610 0.0257 FIRE: 16 14:35:26 -1133.043642 0.0251 FIRE: 17 14:35:26 -1133.043806 0.0242 FIRE: 18 14:35:26 -1133.043749 0.0231 FIRE: 19 14:35:26 -1133.043818 0.0217 FIRE: 20 14:35:26 -1133.043719 0.0200 FIRE: 21 14:35:26 -1133.043681 0.0182 FIRE: 22 14:35:26 -1133.043825 0.0159 FIRE: 23 14:35:26 -1133.043683 0.0132 FIRE: 24 14:35:26 -1133.043656 0.0101 FIRE: 25 14:35:26 -1133.043794 0.0066 FIRE: 26 14:35:26 -1133.043920 0.0067 FIRE: 27 14:35:26 -1133.043976 0.0078 FIRE: 28 14:35:26 -1133.044024 0.0087 FIRE: 29 14:35:26 -1133.044074 0.0087 FIRE: 30 14:35:26 -1133.044191 0.0076 FIRE: 31 14:35:26 -1133.044310 0.0069 FIRE: 32 14:35:26 -1133.044351 0.0050 FIRE: 33 14:35:26 -1133.044342 0.0028 FIRE: 34 14:35:26 -1133.044344 0.0028 FIRE: 35 14:35:26 -1133.044346 0.0026 FIRE: 36 14:35:26 -1133.044349 0.0025 FIRE: 37 14:35:26 -1133.044352 0.0023 FIRE: 38 14:35:26 -1133.044356 0.0020 FIRE: 39 14:35:26 -1133.044360 0.0018 FIRE: 40 14:35:26 -1133.044363 0.0015 FIRE: 41 14:35:26 -1133.044483 0.0014 FIRE: 42 14:35:26 -1133.044486 0.0012 FIRE: 43 14:35:26 -1133.044489 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702604 Iterations: 361 Function evaluations: 684 Current VFE: 1.70260403761 Energy of Supercell: -1139.19930379 Unrelaxed Cell Volume: 2790.40155309 Current Relaxed Cell Volume: 2787.98946172 Current Relaxation Volume: 2.41209137058 Current Cell: [[ 1.40746647e+01 0.00000000e+00 0.00000000e+00] [ 7.30595798e-06 1.40746647e+01 0.00000000e+00] [ 1.17969931e-04 -1.36315112e-05 1.40739179e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:35:38 -1133.046702 0.0012 FIRE: 1 14:35:38 -1133.046703 0.0011 FIRE: 2 14:35:38 -1133.046704 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702598 Iterations: 250 Function evaluations: 479 Current VFE: 1.70259847035 Energy of Supercell: -1139.19930379 Unrelaxed Cell Volume: 2790.40155309 Current Relaxed Cell Volume: 2787.9999612 Current Relaxation Volume: 2.40159189155 Current Cell: [[ 1.40746819e+01 0.00000000e+00 0.00000000e+00] [ 7.21357078e-06 1.40746819e+01 0.00000000e+00] [ 1.18138549e-04 -1.38509666e-05 1.40739364e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:35:46 -1133.046708 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702596 Iterations: 514 Function evaluations: 968 Step Time Energy fmax FIRE: 0 14:35:58 -1133.046710 0.0008 FIRE: 1 14:35:58 -1133.046711 0.0008 FIRE: 2 14:35:58 -1133.046711 0.0006 FIRE: 3 14:35:58 -1133.046712 0.0004 FIRE: 4 14:35:58 -1133.046712 0.0003 FIRE: 5 14:35:58 -1133.046713 0.0003 FIRE: 6 14:35:58 -1133.046713 0.0003 FIRE: 7 14:35:58 -1133.046713 0.0003 FIRE: 8 14:35:58 -1133.046713 0.0003 FIRE: 9 14:35:58 -1133.046713 0.0003 FIRE: 10 14:35:58 -1133.046713 0.0003 FIRE: 11 14:35:58 -1133.046713 0.0002 FIRE: 12 14:35:58 -1133.046713 0.0002 FIRE: 13 14:35:58 -1133.046708 0.0001 FIRE: 14 14:35:58 -1133.046703 0.0001 FIRE: 15 14:35:58 -1133.046694 0.0001 FIRE: 16 14:35:58 -1133.046694 0.0001 FIRE: 17 14:35:58 -1133.046694 0.0001 FIRE: 18 14:35:58 -1133.046694 0.0001 FIRE: 19 14:35:58 -1133.046694 0.0001 Optimization terminated successfully. Current function value: 1.702582 Iterations: 339 Function evaluations: 673 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.70258195339 Vacancy Formation Energy (unrelaxed): 1.76783728697 Unrelaxed Cell Volume: 2790.40155309 Relaxed Cell Volume: 2787.9999612 Relaxation Volume: 2.40159189155 Relaxed Cell Vector: [14.074793305375678, 7.20084668908065e-06, 14.074793355067218, 0.00011421047015653627, -1.4310568393889847e-05, 14.07391570329277] Unrelaxed Cell Vector: [14.07847352028, 0.0, 14.07847352028, 0.0, 0.0, 14.07847352028] Relaxed Cell: [[ 1.40747933e+01 0.00000000e+00 0.00000000e+00] [ 7.20084669e-06 1.40747934e+01 0.00000000e+00] [ 1.14210470e-04 -1.43105684e-05 1.40739157e+01]] Unrelaxed Cell: [[14.07847352 0. 0. ] [ 0. 14.07847352 0. ] [ 0. 0. 14.07847352]] Supercell Size: 5 Unrelaxed Cell: [[17.5980919 0. 0. ] [ 0. 17.5980919 0. ] [ 0. 0. 17.5980919]] Unrelaxed Cell Vector: [17.59809190035, 0.0, 17.59809190035, 0.0, 0.0, 17.59809190035] Unrelaxed Cell Energy: -2224.99864022 Energy of Unrelaxed Cell With Vacancy: -2224.99864022 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:36:08 -2218.780806 0.3145 FIRE: 1 14:36:08 -2218.787420 0.2794 FIRE: 2 14:36:08 -2218.804561 0.2132 FIRE: 3 14:36:08 -2218.822386 0.1247 FIRE: 4 14:36:08 -2218.832443 0.0569 FIRE: 5 14:36:08 -2218.832979 0.0636 FIRE: 6 14:36:08 -2218.833928 0.0608 FIRE: 7 14:36:08 -2218.834952 0.0555 FIRE: 8 14:36:08 -2218.836057 0.0477 FIRE: 9 14:36:08 -2218.837386 0.0401 FIRE: 10 14:36:08 -2218.838321 0.0326 FIRE: 11 14:36:08 -2218.839127 0.0243 FIRE: 12 14:36:08 -2218.839301 0.0154 FIRE: 13 14:36:08 -2218.840049 0.0135 FIRE: 14 14:36:08 -2218.840087 0.0260 FIRE: 15 14:36:08 -2218.840104 0.0257 FIRE: 16 14:36:08 -2218.840137 0.0251 FIRE: 17 14:36:08 -2218.840184 0.0242 FIRE: 18 14:36:08 -2218.840011 0.0231 FIRE: 19 14:36:08 -2218.840081 0.0217 FIRE: 20 14:36:08 -2218.839983 0.0200 FIRE: 21 14:36:08 -2218.839946 0.0182 FIRE: 22 14:36:08 -2218.839802 0.0159 FIRE: 23 14:36:08 -2218.839895 0.0132 FIRE: 24 14:36:08 -2218.839408 0.0101 FIRE: 25 14:36:08 -2218.839264 0.0066 FIRE: 26 14:36:08 -2218.839226 0.0067 FIRE: 27 14:36:08 -2218.839237 0.0078 FIRE: 28 14:36:08 -2218.839014 0.0087 FIRE: 29 14:36:08 -2218.839145 0.0088 FIRE: 30 14:36:08 -2218.839579 0.0078 FIRE: 31 14:36:08 -2218.839671 0.0069 FIRE: 32 14:36:08 -2218.839865 0.0048 FIRE: 33 14:36:08 -2218.839954 0.0019 FIRE: 34 14:36:08 -2218.839956 0.0019 FIRE: 35 14:36:08 -2218.839958 0.0018 FIRE: 36 14:36:08 -2218.839962 0.0017 FIRE: 37 14:36:08 -2218.839966 0.0015 FIRE: 38 14:36:08 -2218.839970 0.0013 FIRE: 39 14:36:08 -2218.839975 0.0012 FIRE: 40 14:36:08 -2218.839979 0.0011 FIRE: 41 14:36:08 -2218.840042 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703568 Iterations: 596 Function evaluations: 1083 Current VFE: 1.70356833201 Energy of Supercell: -2224.99864022 Unrelaxed Cell Volume: 5450.00303339 Current Relaxed Cell Volume: 5445.36125307 Current Relaxation Volume: 4.64178031382 Current Cell: [[ 1.75930905e+01 0.00000000e+00 0.00000000e+00] [ 1.35161056e-04 1.75930905e+01 0.00000000e+00] [ 1.00655382e-04 -1.00439122e-04 1.75931020e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:36:34 -2218.845075 0.0012 FIRE: 1 14:36:34 -2218.845047 0.0011 FIRE: 2 14:36:34 -2218.845039 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703566 Iterations: 317 Function evaluations: 591 Current VFE: 1.70356575372 Energy of Supercell: -2224.99864022 Unrelaxed Cell Volume: 5450.00303339 Current Relaxed Cell Volume: 5445.36003054 Current Relaxation Volume: 4.64300284875 Current Cell: [[ 1.75930898e+01 0.00000000e+00 0.00000000e+00] [ 1.30846720e-04 1.75930898e+01 0.00000000e+00] [ 1.01079253e-04 -1.05818322e-04 1.75930996e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:36:47 -2218.845077 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703566 Iterations: 103 Function evaluations: 295 Step Time Energy fmax FIRE: 0 14:36:54 -2218.845077 0.0009 FIRE: 1 14:36:54 -2218.845039 0.0008 FIRE: 2 14:36:54 -2218.845041 0.0007 FIRE: 3 14:36:54 -2218.845024 0.0006 FIRE: 4 14:36:54 -2218.845026 0.0005 FIRE: 5 14:36:54 -2218.845029 0.0004 FIRE: 6 14:36:54 -2218.845031 0.0003 FIRE: 7 14:36:54 -2218.844974 0.0003 FIRE: 8 14:36:54 -2218.844976 0.0003 FIRE: 9 14:36:54 -2218.844918 0.0003 FIRE: 10 14:36:54 -2218.844686 0.0003 FIRE: 11 14:36:54 -2218.844686 0.0003 FIRE: 12 14:36:54 -2218.844686 0.0003 FIRE: 13 14:36:54 -2218.844687 0.0002 FIRE: 14 14:36:54 -2218.844687 0.0002 FIRE: 15 14:36:54 -2218.844687 0.0002 FIRE: 16 14:36:54 -2218.844687 0.0002 FIRE: 17 14:36:54 -2218.844687 0.0001 FIRE: 18 14:36:54 -2218.844677 0.0001 FIRE: 19 14:36:54 -2218.844658 0.0001 Optimization terminated successfully. Current function value: 1.703623 Iterations: 343 Function evaluations: 671 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.70362336916 Vacancy Formation Energy (unrelaxed): 1.76783728693 Unrelaxed Cell Volume: 5450.00303339 Relaxed Cell Volume: 5445.36003054 Relaxation Volume: 4.64300284875 Relaxed Cell Vector: [17.592711993381045, 0.0001285590833852039, 17.592218829325105, 0.00010382405823659443, -0.00010649038141382968, 17.592790474877944] Unrelaxed Cell Vector: [17.59809190035, 0.0, 17.59809190035, 0.0, 0.0, 17.59809190035] Relaxed Cell: [[ 1.75927120e+01 0.00000000e+00 0.00000000e+00] [ 1.28559083e-04 1.75922188e+01 0.00000000e+00] [ 1.03824058e-04 -1.06490381e-04 1.75927905e+01]] Unrelaxed Cell: [[17.5980919 0. 0. ] [ 0. 17.5980919 0. ] [ 0. 0. 17.5980919]] Supercell Size: 6 Unrelaxed Cell: [[21.11771028 0. 0. ] [ 0. 21.11771028 0. ] [ 0. 0. 21.11771028]] Unrelaxed Cell Vector: [21.11771028042, 0.0, 21.11771028042, 0.0, 0.0, 21.11771028042] Unrelaxed Cell Energy: -3844.79765029 Energy of Unrelaxed Cell With Vacancy: -3844.79765029 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:37:11 -3838.579816 0.3145 FIRE: 1 14:37:11 -3838.585676 0.2794 FIRE: 2 14:37:12 -3838.599683 0.2132 FIRE: 3 14:37:12 -3838.617101 0.1247 FIRE: 4 14:37:12 -3838.626869 0.0569 FIRE: 5 14:37:12 -3838.627637 0.0636 FIRE: 6 14:37:12 -3838.627947 0.0608 FIRE: 7 14:37:12 -3838.629145 0.0555 FIRE: 8 14:37:12 -3838.630366 0.0477 FIRE: 9 14:37:12 -3838.632101 0.0401 FIRE: 10 14:37:12 -3838.632978 0.0326 FIRE: 11 14:37:12 -3838.633900 0.0243 FIRE: 12 14:37:12 -3838.634365 0.0154 FIRE: 13 14:37:12 -3838.634358 0.0135 FIRE: 14 14:37:12 -3838.634512 0.0260 FIRE: 15 14:37:12 -3838.634529 0.0257 FIRE: 16 14:37:12 -3838.634562 0.0251 FIRE: 17 14:37:12 -3838.634725 0.0242 FIRE: 18 14:37:12 -3838.634901 0.0231 FIRE: 19 14:37:12 -3838.634738 0.0217 FIRE: 20 14:37:12 -3838.634698 0.0200 FIRE: 21 14:37:12 -3838.634662 0.0182 FIRE: 22 14:37:12 -3838.634285 0.0159 FIRE: 23 14:37:12 -3838.634146 0.0132 FIRE: 24 14:37:12 -3838.634123 0.0101 FIRE: 25 14:37:12 -3838.633514 0.0066 FIRE: 26 14:37:12 -3838.633186 0.0067 FIRE: 27 14:37:12 -3838.632733 0.0078 FIRE: 28 14:37:12 -3838.632336 0.0087 FIRE: 29 14:37:12 -3838.632004 0.0088 FIRE: 30 14:37:12 -3838.632383 0.0078 FIRE: 31 14:37:12 -3838.632423 0.0069 FIRE: 32 14:37:12 -3838.632626 0.0049 FIRE: 33 14:37:12 -3838.632962 0.0018 FIRE: 34 14:37:12 -3838.633190 0.0051 FIRE: 35 14:37:12 -3838.633194 0.0049 FIRE: 36 14:37:12 -3838.633202 0.0045 FIRE: 37 14:37:13 -3838.633096 0.0039 FIRE: 38 14:37:13 -3838.633108 0.0033 FIRE: 39 14:37:13 -3838.633119 0.0027 FIRE: 40 14:37:13 -3838.633071 0.0019 FIRE: 41 14:37:13 -3838.633254 0.0013 FIRE: 42 14:37:13 -3838.633261 0.0018 FIRE: 43 14:37:13 -3838.633267 0.0022 FIRE: 44 14:37:13 -3838.633274 0.0023 FIRE: 45 14:37:13 -3838.633513 0.0020 FIRE: 46 14:37:13 -3838.633404 0.0017 FIRE: 47 14:37:13 -3838.633699 0.0012 FIRE: 48 14:37:13 -3838.633584 0.0012 FIRE: 49 14:37:13 -3838.633584 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: 1.704953 Iterations: 265 Function evaluations: 537 Current VFE: 1.70495272321 Energy of Supercell: -3844.79765029 Unrelaxed Cell Volume: 9417.60524169 Current Relaxed Cell Volume: 9410.43880277 Current Relaxation Volume: 7.16643892324 Current Cell: [[ 2.11123551e+01 0.00000000e+00 0.00000000e+00] [-4.59436647e-05 2.11123207e+01 0.00000000e+00] [ 1.35466471e-04 1.76618192e-04 2.11123811e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:37:35 -3838.642700 0.0024 FIRE: 1 14:37:35 -3838.642702 0.0021 FIRE: 2 14:37:35 -3838.642684 0.0017 FIRE: 3 14:37:35 -3838.642658 0.0012 FIRE: 4 14:37:35 -3838.642621 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704906 Iterations: 326 Function evaluations: 624 Current VFE: 1.70490637477 Energy of Supercell: -3844.79765029 Unrelaxed Cell Volume: 9417.60524169 Current Relaxed Cell Volume: 9411.8181597 Current Relaxation Volume: 5.78708199334 Current Cell: [[ 2.11140794e+01 0.00000000e+00 0.00000000e+00] [-4.54423695e-05 2.11119600e+01 0.00000000e+00] [ 1.36997470e-04 1.79046774e-04 2.11141121e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:37:57 -3838.642747 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704906 Iterations: 372 Function evaluations: 737 Step Time Energy fmax FIRE: 0 14:38:23 -3838.642747 0.0009 FIRE: 1 14:38:23 -3838.642737 0.0008 FIRE: 2 14:38:23 -3838.642733 0.0007 FIRE: 3 14:38:23 -3838.642734 0.0005 FIRE: 4 14:38:23 -3838.642720 0.0005 FIRE: 5 14:38:23 -3838.642721 0.0004 FIRE: 6 14:38:23 -3838.642711 0.0003 FIRE: 7 14:38:23 -3838.642693 0.0002 FIRE: 8 14:38:23 -3838.642683 0.0002 FIRE: 9 14:38:23 -3838.642635 0.0002 FIRE: 10 14:38:23 -3838.642606 0.0003 FIRE: 11 14:38:23 -3838.642606 0.0003 FIRE: 12 14:38:23 -3838.642606 0.0003 FIRE: 13 14:38:23 -3838.642606 0.0003 FIRE: 14 14:38:23 -3838.642606 0.0002 FIRE: 15 14:38:23 -3838.642587 0.0002 FIRE: 16 14:38:23 -3838.642587 0.0001 FIRE: 17 14:38:23 -3838.642587 0.0001 FIRE: 18 14:38:23 -3838.642587 0.0001 FIRE: 19 14:38:23 -3838.642587 0.0001 Optimization terminated successfully. Current function value: 1.705043 Iterations: 374 Function evaluations: 754 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.70504302062 Vacancy Formation Energy (unrelaxed): 1.76783728696 Unrelaxed Cell Volume: 9417.60524169 Relaxed Cell Volume: 9411.8181597 Relaxation Volume: 5.78708199334 Relaxed Cell Vector: [21.11397586222485, -4.563552246454498e-05, 21.112080344697695, 0.00013809541953161577, 0.00018009755595612857, 21.113971255268826] Unrelaxed Cell Vector: [21.11771028042, 0.0, 21.11771028042, 0.0, 0.0, 21.11771028042] Relaxed Cell: [[ 2.11139759e+01 0.00000000e+00 0.00000000e+00] [-4.56355225e-05 2.11120803e+01 0.00000000e+00] [ 1.38095420e-04 1.80097556e-04 2.11139713e+01]] Unrelaxed Cell: [[21.11771028 0. 0. ] [ 0. 21.11771028 0. ] [ 0. 0. 21.11771028]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7678372869738723, 1.767837286928625, 1.7678372869568193] Formation Energy By Size: [1.702581953385561, 1.7036233691624147, 1.705043020624089] Relaxation Volume By Size: [2.401591891547014, 4.643002848748438, 5.787081993337779] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.76783729 1.76783729] Fitting Results: (array([1.76783729e+00, 5.93406405e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.70258195 1.70362337] Fitting Results: (array([ 1.704716 , -0.13657912]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.40159189 4.64300285] Fitting Results: (array([ 6.99464713, -293.95553537]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -8.36548368e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.70362337 1.70504302] Fitting Results: (array([ 1.70699309, -0.42121527]), 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: [4.64300285 5.78708199] Fitting Results: (array([ 7.35861928, -339.45205389]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([1.76783729e+00, 2.29778978e-09]), array([7.0927041e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.70258195 1.70362337 1.70504302] Fitting Results: (array([ 1.70571749, -0.2089615 ]), array([2.81029719e-07]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.40159189 4.64300285 5.78708199] Fitting Results: (array([ 7.15472609, -305.52520611]), array([0.00718007]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -7.03829936e-08, 2.52322147e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.70258195 1.70362337 1.70504302] Fitting Results: (array([ 1.70883286, -1.65569922, 5.0225651 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.40159189 4.64300285 5.78708199] Fitting Results: (array([ 7.65268949, -536.77316642, 802.81167988]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -3.60635209e-08, 4.87740271e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.70258195 1.70362337 1.70504302] Fitting Results: (array([ 1.70829706, -0.9725575 , 9.70864942]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.40159189 4.64300285 5.78708199] Fitting Results: (array([ 7.56704711, -427.57913059, 1551.83994447]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -2.47901719e-08, 1.30049890e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.70258195 1.70362337 1.70504302] Fitting Results: (array([ 1.70795187, -0.74815734, 25.88690885]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.40159189 4.64300285 5.78708199] Fitting Results: (array([ 7.51187071, -391.71079179, 4137.78863157]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.7678372868811514, 1.7678372869955485]) list([1.7678372869314645]) list([1.7678372870879746]) list([1.7678372870610568]) list([1.7678372870437142])] Formation Energy Fits By Size: [list([1.7047160021086214, 1.7069930913132025]) list([1.7057174910229218]) list([1.708832858750016]) list([1.7082970613206903]) list([1.7079518657151298])] Relaxation Volume Fits By Size: [list([6.9946471317138625, 7.3586192798616]) list([7.154726091620555]) list([7.652689492272317]) list([7.567047111231005]) list([7.511870710660642])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.7678372869955485 "source-unit" "eV" "source-std-uncert-value" 0.00013664585185327666 } "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" [ "fcc" ] } "host-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-c" { "source-value" 3.51961838007 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449997280438182 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51961838007 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.7069930913132025 "source-unit" "eV" "source-std-uncert-value" 0.001844835036090621 } "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" [ "fcc" ] } "host-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-c" { "source-value" 3.51961838007 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449997280438182 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51961838007 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.3586192798616 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2992222873287676 } "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" [ "fcc" ] } "host-a" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-b" { "source-value" 3.51961838007 "source-unit" "angstrom" } "host-c" { "source-value" 3.51961838007 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]