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: Al fcc EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 [4.02484538406] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.09938154 0. 0. ] [ 0. 16.09938154 0. ] [ 0. 0. 16.09938154]] Unrelaxed Cell Vector: [16.09938153624, 0.0, 16.09938153624, 0.0, 0.0, 16.09938153624] Unrelaxed Cell Energy: -677.370781993 Energy of Unrelaxed Cell With Vacancy: -677.370781993 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:34 -673.951096 0.2770 FIRE: 1 12:27:34 -673.960406 0.2624 FIRE: 2 12:27:34 -673.977063 0.2340 FIRE: 3 12:27:34 -673.997618 0.1933 FIRE: 4 12:27:34 -674.017970 0.1425 FIRE: 5 12:27:34 -674.034373 0.0848 FIRE: 6 12:27:34 -674.044449 0.0555 FIRE: 7 12:27:34 -674.048090 0.0502 FIRE: 8 12:27:34 -674.048321 0.0496 FIRE: 9 12:27:34 -674.048769 0.0483 FIRE: 10 12:27:34 -674.049406 0.0465 FIRE: 11 12:27:34 -674.050195 0.0440 FIRE: 12 12:27:34 -674.051089 0.0411 FIRE: 13 12:27:34 -674.052037 0.0376 FIRE: 14 12:27:34 -674.052988 0.0337 FIRE: 15 12:27:34 -674.053987 0.0291 FIRE: 16 12:27:34 -674.054966 0.0236 FIRE: 17 12:27:34 -674.055847 0.0173 FIRE: 18 12:27:34 -674.056565 0.0171 FIRE: 19 12:27:34 -674.057106 0.0226 FIRE: 20 12:27:34 -674.057527 0.0259 FIRE: 21 12:27:34 -674.057918 0.0260 FIRE: 22 12:27:34 -674.058327 0.0220 FIRE: 23 12:27:34 -674.058690 0.0138 FIRE: 24 12:27:34 -674.058816 0.0101 FIRE: 25 12:27:34 -674.058835 0.0100 FIRE: 26 12:27:34 -674.058871 0.0097 FIRE: 27 12:27:34 -674.058922 0.0092 FIRE: 28 12:27:34 -674.058984 0.0086 FIRE: 29 12:27:34 -674.059053 0.0078 FIRE: 30 12:27:34 -674.059123 0.0070 FIRE: 31 12:27:34 -674.059189 0.0060 FIRE: 32 12:27:34 -674.059254 0.0048 FIRE: 33 12:27:34 -674.059311 0.0035 FIRE: 34 12:27:34 -674.059353 0.0036 FIRE: 35 12:27:34 -674.059374 0.0036 FIRE: 36 12:27:34 -674.059374 0.0030 FIRE: 37 12:27:34 -674.059375 0.0030 FIRE: 38 12:27:34 -674.059377 0.0029 FIRE: 39 12:27:34 -674.059379 0.0027 FIRE: 40 12:27:34 -674.059382 0.0025 FIRE: 41 12:27:34 -674.059386 0.0022 FIRE: 42 12:27:34 -674.059389 0.0019 FIRE: 43 12:27:34 -674.059392 0.0015 FIRE: 44 12:27:34 -674.059395 0.0011 FIRE: 45 12:27:34 -674.059398 0.0006 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.661671 Iterations: 192 Function evaluations: 410 Current VFE: 0.661671460608 Energy of Supercell: -677.370781993 Unrelaxed Cell Volume: 4172.8000825 Current Relaxed Cell Volume: 4164.84900655 Current Relaxation Volume: 7.95107594628 Current Cell: [[ 1.60891501e+01 0.00000000e+00 0.00000000e+00] [ 7.13675733e-05 1.60891501e+01 0.00000000e+00] [ 9.84876874e-05 -5.22662402e-05 1.60891483e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:39 -674.063131 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.661671 Iterations: 246 Function evaluations: 482 Step Time Energy fmax FIRE: 0 12:27:44 -674.063131 0.0006 FIRE: 1 12:27:44 -674.063131 0.0006 FIRE: 2 12:27:44 -674.063132 0.0006 FIRE: 3 12:27:44 -674.063132 0.0005 FIRE: 4 12:27:44 -674.063133 0.0004 FIRE: 5 12:27:44 -674.063133 0.0004 FIRE: 6 12:27:44 -674.063134 0.0003 FIRE: 7 12:27:44 -674.063134 0.0002 FIRE: 8 12:27:44 -674.063134 0.0001 FIRE: 9 12:27:44 -674.063134 0.0002 FIRE: 10 12:27:44 -674.063134 0.0002 FIRE: 11 12:27:44 -674.063134 0.0002 FIRE: 12 12:27:44 -674.063134 0.0001 FIRE: 13 12:27:44 -674.063134 0.0001 FIRE: 14 12:27:44 -674.063134 0.0001 FIRE: 15 12:27:44 -674.063134 0.0001 FIRE: 16 12:27:44 -674.063135 0.0001 FIRE: 17 12:27:44 -674.063135 0.0001 FIRE: 18 12:27:44 -674.063135 0.0001 FIRE: 19 12:27:44 -674.063135 0.0001 Optimization terminated successfully. Current function value: 0.661668 Iterations: 363 Function evaluations: 696 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.661667817992 Vacancy Formation Energy (unrelaxed): 0.77370611759 Unrelaxed Cell Volume: 4172.8000825 Relaxed Cell Volume: 4164.84900655 Relaxation Volume: 7.95107594628 Relaxed Cell Vector: [16.08914625786993, 7.197580499480076e-07, 16.089147757167005, -3.838775874251294e-08, 8.504307359061433e-07, 16.089147166012275] Unrelaxed Cell Vector: [16.09938153624, 0.0, 16.09938153624, 0.0, 0.0, 16.09938153624] Relaxed Cell: [[ 1.60891463e+01 0.00000000e+00 0.00000000e+00] [ 7.19758050e-07 1.60891478e+01 0.00000000e+00] [-3.83877587e-08 8.50430736e-07 1.60891472e+01]] Unrelaxed Cell: [[16.09938154 0. 0. ] [ 0. 16.09938154 0. ] [ 0. 0. 16.09938154]] Supercell Size: 5 Unrelaxed Cell: [[20.12422692 0. 0. ] [ 0. 20.12422692 0. ] [ 0. 0. 20.12422692]] Unrelaxed Cell Vector: [20.1242269203, 0.0, 20.1242269203, 0.0, 0.0, 20.1242269203] Unrelaxed Cell Energy: -1322.98980858 Energy of Unrelaxed Cell With Vacancy: -1322.98980858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:52 -1319.570123 0.2770 FIRE: 1 12:27:52 -1319.579432 0.2624 FIRE: 2 12:27:52 -1319.596090 0.2340 FIRE: 3 12:27:52 -1319.616646 0.1933 FIRE: 4 12:27:52 -1319.637001 0.1425 FIRE: 5 12:27:52 -1319.653409 0.0848 FIRE: 6 12:27:52 -1319.663498 0.0556 FIRE: 7 12:27:52 -1319.667163 0.0503 FIRE: 8 12:27:52 -1319.667396 0.0497 FIRE: 9 12:27:52 -1319.667847 0.0484 FIRE: 10 12:27:52 -1319.668489 0.0465 FIRE: 11 12:27:52 -1319.669285 0.0441 FIRE: 12 12:27:52 -1319.670187 0.0412 FIRE: 13 12:27:52 -1319.671145 0.0377 FIRE: 14 12:27:52 -1319.672110 0.0339 FIRE: 15 12:27:52 -1319.673126 0.0292 FIRE: 16 12:27:52 -1319.674130 0.0238 FIRE: 17 12:27:52 -1319.675045 0.0176 FIRE: 18 12:27:52 -1319.675809 0.0171 FIRE: 19 12:27:52 -1319.676413 0.0227 FIRE: 20 12:27:52 -1319.676918 0.0261 FIRE: 21 12:27:52 -1319.677416 0.0263 FIRE: 22 12:27:52 -1319.677962 0.0225 FIRE: 23 12:27:52 -1319.678492 0.0144 FIRE: 24 12:27:52 -1319.678805 0.0094 FIRE: 25 12:27:52 -1319.678703 0.0112 FIRE: 26 12:27:52 -1319.678733 0.0109 FIRE: 27 12:27:52 -1319.678790 0.0103 FIRE: 28 12:27:52 -1319.678868 0.0094 FIRE: 29 12:27:52 -1319.678961 0.0083 FIRE: 30 12:27:52 -1319.679061 0.0070 FIRE: 31 12:27:52 -1319.679161 0.0061 FIRE: 32 12:27:52 -1319.679254 0.0057 FIRE: 33 12:27:52 -1319.679344 0.0052 FIRE: 34 12:27:52 -1319.679425 0.0044 FIRE: 35 12:27:52 -1319.679491 0.0031 FIRE: 36 12:27:52 -1319.679537 0.0023 FIRE: 37 12:27:52 -1319.679555 0.0020 FIRE: 38 12:27:52 -1319.679556 0.0020 FIRE: 39 12:27:52 -1319.679558 0.0019 FIRE: 40 12:27:52 -1319.679561 0.0017 FIRE: 41 12:27:52 -1319.679564 0.0016 FIRE: 42 12:27:52 -1319.679567 0.0014 FIRE: 43 12:27:52 -1319.679571 0.0011 FIRE: 44 12:27:52 -1319.679574 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.662346 Iterations: 278 Function evaluations: 546 Current VFE: 0.662345527147 Energy of Supercell: -1322.98980858 Unrelaxed Cell Volume: 8150.00016113 Current Relaxed Cell Volume: 8142.05626826 Current Relaxation Volume: 7.94389287013 Current Cell: [[2.01176866e+01 0.00000000e+00 0.00000000e+00] [7.53240741e-05 2.01176873e+01 0.00000000e+00] [8.97291138e-05 1.78426769e-05 2.01176852e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:02 -1319.681483 0.0014 FIRE: 1 12:28:02 -1319.681484 0.0014 FIRE: 2 12:28:02 -1319.681486 0.0012 FIRE: 3 12:28:02 -1319.681488 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.662341 Iterations: 262 Function evaluations: 508 Current VFE: 0.662340675488 Energy of Supercell: -1322.98980858 Unrelaxed Cell Volume: 8150.00016113 Current Relaxed Cell Volume: 8142.05554607 Current Relaxation Volume: 7.94461506445 Current Cell: [[ 2.01176878e+01 0.00000000e+00 0.00000000e+00] [ 5.23083220e-07 2.01176839e+01 0.00000000e+00] [-4.25288473e-07 -3.06940731e-07 2.01176856e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:12 -1319.681488 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.662341 Iterations: 103 Function evaluations: 268 Step Time Energy fmax FIRE: 0 12:28:18 -1319.681488 0.0010 FIRE: 1 12:28:18 -1319.681489 0.0009 FIRE: 2 12:28:18 -1319.681490 0.0008 FIRE: 3 12:28:18 -1319.681491 0.0007 FIRE: 4 12:28:18 -1319.681493 0.0005 FIRE: 5 12:28:18 -1319.681494 0.0004 FIRE: 6 12:28:18 -1319.681495 0.0003 FIRE: 7 12:28:18 -1319.681496 0.0003 FIRE: 8 12:28:18 -1319.681497 0.0002 FIRE: 9 12:28:18 -1319.681498 0.0002 FIRE: 10 12:28:18 -1319.681498 0.0002 FIRE: 11 12:28:18 -1319.681498 0.0002 FIRE: 12 12:28:18 -1319.681498 0.0002 FIRE: 13 12:28:18 -1319.681498 0.0002 FIRE: 14 12:28:18 -1319.681498 0.0002 FIRE: 15 12:28:18 -1319.681498 0.0002 FIRE: 16 12:28:18 -1319.681498 0.0001 FIRE: 17 12:28:18 -1319.681498 0.0001 FIRE: 18 12:28:18 -1319.681499 0.0001 FIRE: 19 12:28:18 -1319.681499 0.0001 Optimization terminated successfully. Current function value: 0.662330 Iterations: 186 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.662330142204 Vacancy Formation Energy (unrelaxed): 0.773706117569 Unrelaxed Cell Volume: 8150.00016113 Relaxed Cell Volume: 8142.05554607 Relaxation Volume: 7.94461506445 Relaxed Cell Vector: [20.117684298695256, 5.297061053752339e-07, 20.11768386230748, -4.3291862174415605e-07, -3.1240477837094457e-07, 20.117682897422902] Unrelaxed Cell Vector: [20.1242269203, 0.0, 20.1242269203, 0.0, 0.0, 20.1242269203] Relaxed Cell: [[ 2.01176843e+01 0.00000000e+00 0.00000000e+00] [ 5.29706105e-07 2.01176839e+01 0.00000000e+00] [-4.32918622e-07 -3.12404778e-07 2.01176829e+01]] Unrelaxed Cell: [[20.12422692 0. 0. ] [ 0. 20.12422692 0. ] [ 0. 0. 20.12422692]] Supercell Size: 6 Unrelaxed Cell: [[24.1490723 0. 0. ] [ 0. 24.1490723 0. ] [ 0. 0. 24.1490723]] Unrelaxed Cell Vector: [24.149072304359997, 0.0, 24.149072304359997, 0.0, 0.0, 24.149072304359997] Unrelaxed Cell Energy: -2286.12638923 Energy of Unrelaxed Cell With Vacancy: -2286.12638923 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:25 -2282.706703 0.2770 FIRE: 1 12:28:25 -2282.716013 0.2624 FIRE: 2 12:28:25 -2282.732670 0.2340 FIRE: 3 12:28:25 -2282.753227 0.1933 FIRE: 4 12:28:25 -2282.773581 0.1425 FIRE: 5 12:28:25 -2282.789990 0.0848 FIRE: 6 12:28:25 -2282.800079 0.0556 FIRE: 7 12:28:25 -2282.803746 0.0503 FIRE: 8 12:28:25 -2282.803979 0.0497 FIRE: 9 12:28:25 -2282.804430 0.0484 FIRE: 10 12:28:25 -2282.805073 0.0465 FIRE: 11 12:28:25 -2282.805868 0.0441 FIRE: 12 12:28:25 -2282.806771 0.0412 FIRE: 13 12:28:25 -2282.807731 0.0377 FIRE: 14 12:28:26 -2282.808696 0.0339 FIRE: 15 12:28:26 -2282.809714 0.0292 FIRE: 16 12:28:26 -2282.810720 0.0238 FIRE: 17 12:28:26 -2282.811639 0.0176 FIRE: 18 12:28:26 -2282.812409 0.0171 FIRE: 19 12:28:26 -2282.813022 0.0228 FIRE: 20 12:28:26 -2282.813541 0.0261 FIRE: 21 12:28:26 -2282.814061 0.0263 FIRE: 22 12:28:26 -2282.814640 0.0225 FIRE: 23 12:28:26 -2282.815219 0.0145 FIRE: 24 12:28:26 -2282.815602 0.0093 FIRE: 25 12:28:26 -2282.815594 0.0110 FIRE: 26 12:28:26 -2282.815625 0.0107 FIRE: 27 12:28:26 -2282.815685 0.0101 FIRE: 28 12:28:26 -2282.815767 0.0092 FIRE: 29 12:28:26 -2282.815866 0.0081 FIRE: 30 12:28:26 -2282.815972 0.0069 FIRE: 31 12:28:26 -2282.816079 0.0059 FIRE: 32 12:28:26 -2282.816180 0.0056 FIRE: 33 12:28:26 -2282.816279 0.0050 FIRE: 34 12:28:26 -2282.816371 0.0042 FIRE: 35 12:28:26 -2282.816449 0.0029 FIRE: 36 12:28:26 -2282.816509 0.0022 FIRE: 37 12:28:26 -2282.816545 0.0021 FIRE: 38 12:28:26 -2282.816552 0.0028 FIRE: 39 12:28:26 -2282.816554 0.0028 FIRE: 40 12:28:26 -2282.816558 0.0027 FIRE: 41 12:28:26 -2282.816563 0.0027 FIRE: 42 12:28:26 -2282.816570 0.0025 FIRE: 43 12:28:26 -2282.816578 0.0024 FIRE: 44 12:28:26 -2282.816586 0.0022 FIRE: 45 12:28:26 -2282.816595 0.0020 FIRE: 46 12:28:26 -2282.816604 0.0018 FIRE: 47 12:28:26 -2282.816614 0.0015 FIRE: 48 12:28:26 -2282.816624 0.0011 FIRE: 49 12:28:26 -2282.816633 0.0007 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.662672 Iterations: 181 Function evaluations: 406 Current VFE: 0.662672210664 Energy of Supercell: -2286.12638923 Unrelaxed Cell Volume: 14083.2002784 Current Relaxed Cell Volume: 14075.2583109 Current Relaxation Volume: 7.94196753461 Current Cell: [[ 2.41445321e+01 0.00000000e+00 0.00000000e+00] [ 9.18341594e-05 2.41445307e+01 0.00000000e+00] [ 5.37269816e-05 -2.75621723e-05 2.41445331e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:35 -2282.817737 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.662672 Iterations: 294 Function evaluations: 552 Step Time Energy fmax FIRE: 0 12:28:50 -2282.817737 0.0008 FIRE: 1 12:28:50 -2282.817738 0.0007 FIRE: 2 12:28:50 -2282.817739 0.0007 FIRE: 3 12:28:50 -2282.817741 0.0006 FIRE: 4 12:28:50 -2282.817744 0.0005 FIRE: 5 12:28:50 -2282.817747 0.0004 FIRE: 6 12:28:50 -2282.817750 0.0004 FIRE: 7 12:28:50 -2282.817753 0.0004 FIRE: 8 12:28:50 -2282.817756 0.0003 FIRE: 9 12:28:50 -2282.817760 0.0003 FIRE: 10 12:28:50 -2282.817764 0.0003 FIRE: 11 12:28:50 -2282.817768 0.0002 FIRE: 12 12:28:50 -2282.817772 0.0002 FIRE: 13 12:28:50 -2282.817774 0.0001 FIRE: 14 12:28:50 -2282.817775 0.0001 FIRE: 15 12:28:50 -2282.817775 0.0001 FIRE: 16 12:28:50 -2282.817775 0.0001 FIRE: 17 12:28:50 -2282.817775 0.0001 FIRE: 18 12:28:50 -2282.817775 0.0001 FIRE: 19 12:28:50 -2282.817775 0.0001 Optimization terminated successfully. Current function value: 0.662635 Iterations: 349 Function evaluations: 685 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.662634732788 Vacancy Formation Energy (unrelaxed): 0.773706117625 Unrelaxed Cell Volume: 14083.2002784 Relaxed Cell Volume: 14075.2583109 Relaxation Volume: 7.94196753461 Relaxed Cell Vector: [24.144527609539914, -1.247953345832165e-06, 24.144532620009144, 5.8415640791624846e-06, -6.843206479006162e-06, 24.1445347601542] Unrelaxed Cell Vector: [24.149072304359997, 0.0, 24.149072304359997, 0.0, 0.0, 24.149072304359997] Relaxed Cell: [[ 2.41445276e+01 0.00000000e+00 0.00000000e+00] [-1.24795335e-06 2.41445326e+01 0.00000000e+00] [ 5.84156408e-06 -6.84320648e-06 2.41445348e+01]] Unrelaxed Cell: [[24.1490723 0. 0. ] [ 0. 24.1490723 0. ] [ 0. 0. 24.1490723]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7737061175899953, 0.773706117569418, 0.7737061176253519] Formation Energy By Size: [0.6616678179921109, 0.662330142204155, 0.6626347327878648] Relaxation Volume By Size: [7.951075946275523, 7.944615064449863, 7.941967534605283] [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: [0.77370612 0.77370612] Fitting Results: (array([7.73706118e-01, 2.69866462e-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: [0.66166782 0.66233014] Fitting Results: (array([ 0.66302504, -0.08686219]), 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: [7.95107595 7.94461506] Fitting Results: (array([7.93783643, 0.84732876]), 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: [0.77370612 0.77370612] Fitting Results: (array([ 7.73706118e-01, -1.65957772e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.66233014 0.66263473] Fitting Results: (array([ 0.66305313, -0.09037303]), 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: [7.94461506 7.94196753] Fitting Results: (array([7.93833082, 0.78553083]), 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: [0.77370612 0.77370612 0.77370612] Fitting Results: (array([ 7.73706118e-01, -2.20786459e-09]), array([1.29132981e-21]), 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: [0.66166782 0.66233014 0.66263473] Fitting Results: (array([ 0.66303739, -0.08775499]), array([4.27556842e-11]), 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: [7.95107595 7.94461506 7.94196753] Fitting Results: (array([7.93805387, 0.83161368]), array([1.32470753e-08]), 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: [0.77370612 0.77370612 0.77370612] Fitting Results: (array([ 7.73706118e-01, -1.00276982e-07, 3.40461524e-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: [0.66166782 0.66233014 0.66263473] Fitting Results: (array([ 0.66307582, -0.10559975, 0.06195072]), 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: [7.95107595 7.94461506 7.94196753] Fitting Results: (array([7.93873025, 0.51750952, 1.09045928]), 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: [0.77370612 0.77370612 0.77370612] Fitting Results: (array([ 7.73706118e-01, -5.39692753e-08, 6.58114232e-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: [0.66166782 0.66233014 0.66263473] Fitting Results: (array([ 0.66306921, -0.09717355, 0.11975113]), 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: [7.95107595 7.94461506 7.94196753] Fitting Results: (array([7.93861393, 0.66582781, 2.10786453]), 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: [0.77370612 0.77370612 0.77370612] Fitting Results: (array([ 7.73706118e-01, -3.87580003e-08, 1.75477993e-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: [0.66166782 0.66233014 0.66263473] Fitting Results: (array([ 0.66306495, -0.09440569, 0.31930153]), 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: [7.95107595 7.94461506 7.94196753] Fitting Results: (array([7.93853898, 0.71454778, 5.6203592 ]), 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([0.7737061175478283, 0.7737061177021843]) list([0.7737061176157158]) list([0.7737061178268957]) list([0.773706117790576]) list([0.773706117767176])] Formation Energy Fits By Size: [list([0.6630250397381025, 0.6630531264468068]) list([0.6630373925819656]) list([0.6630758190194027]) list([0.6630692102373261]) list([0.6630649524294189])] Relaxation Volume Fits By Size: [list([7.937836434337692, 7.938330817785806]) list([7.938053869623803]) list([7.938730253419379]) list([7.938613925354557]) list([7.938538979237639])] [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" 0.7737061177021843 "source-unit" "eV" "source-std-uncert-value" 3.747787604900454e-05 } "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" 4.02484538406 "source-unit" "angstrom" } "host-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "host-c" { "source-value" 4.02484538406 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.6459796171596874 "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" 4.02484538406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.02484538406 "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" [ "Al" ] } } { "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" 0.6630531264468068 "source-unit" "eV" "source-std-uncert-value" 4.3812601430974826e-05 } "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" 4.02484538406 "source-unit" "angstrom" } "host-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "host-c" { "source-value" 4.02484538406 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.6459796171596874 "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" 4.02484538406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.02484538406 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.938330817785806 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0006722677903408944 } "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" 4.02484538406 "source-unit" "angstrom" } "host-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "host-c" { "source-value" 4.02484538406 "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" [ "Al" ] } } ]