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_AcklandTichyVitek_1987_Ni__MO_977363131043_006 [3.52422046661377] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09688187 0. 0. ] [ 0. 14.09688187 0. ] [ 0. 0. 14.09688187]] Unrelaxed Cell Vector: [14.09688186645508, 0.0, 14.09688186645508, 0.0, 0.0, 14.09688186645508] Unrelaxed Cell Energy: -1141.5033439328292 Energy of Unrelaxed Cell With Vacancy: -1141.5033439328292 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:21:48 -1135.584408 0.209488 FIRE: 1 13:21:48 -1135.590719 0.186488 FIRE: 2 13:21:48 -1135.600841 0.143135 FIRE: 3 13:21:48 -1135.610874 0.084723 FIRE: 4 13:21:48 -1135.617296 0.032406 FIRE: 5 13:21:48 -1135.618839 0.040104 FIRE: 6 13:21:48 -1135.619017 0.038417 FIRE: 7 13:21:48 -1135.619348 0.035114 FIRE: 8 13:21:48 -1135.619790 0.030339 FIRE: 9 13:21:48 -1135.620284 0.024307 FIRE: 10 13:21:48 -1135.620771 0.018766 FIRE: 11 13:21:48 -1135.621196 0.014364 FIRE: 12 13:21:48 -1135.621522 0.011886 FIRE: 13 13:21:48 -1135.621754 0.011302 FIRE: 14 13:21:48 -1135.621882 0.015264 FIRE: 15 13:21:48 -1135.621942 0.019561 FIRE: 16 13:21:48 -1135.621954 0.019267 FIRE: 17 13:21:48 -1135.621978 0.018683 FIRE: 18 13:21:48 -1135.622012 0.017819 FIRE: 19 13:21:48 -1135.622054 0.016691 FIRE: 20 13:21:48 -1135.622102 0.015318 FIRE: 21 13:21:48 -1135.622151 0.013725 FIRE: 22 13:21:48 -1135.622200 0.011941 FIRE: 23 13:21:48 -1135.622250 0.009790 FIRE: 24 13:21:48 -1135.622297 0.007262 FIRE: 25 13:21:48 -1135.622336 0.004393 FIRE: 26 13:21:48 -1135.622363 0.003783 FIRE: 27 13:21:48 -1135.622377 0.004570 FIRE: 28 13:21:48 -1135.622385 0.005548 FIRE: 29 13:21:48 -1135.622386 0.005464 FIRE: 30 13:21:48 -1135.622390 0.005298 FIRE: 31 13:21:48 -1135.622394 0.005053 FIRE: 32 13:21:48 -1135.622400 0.004732 FIRE: 33 13:21:48 -1135.622406 0.004340 FIRE: 34 13:21:48 -1135.622413 0.003885 FIRE: 35 13:21:48 -1135.622420 0.003514 FIRE: 36 13:21:48 -1135.622428 0.003106 FIRE: 37 13:21:48 -1135.622436 0.002630 FIRE: 38 13:21:48 -1135.622444 0.002100 FIRE: 39 13:21:48 -1135.622451 0.002007 FIRE: 40 13:21:48 -1135.622456 0.002008 FIRE: 41 13:21:48 -1135.622459 0.002228 FIRE: 42 13:21:48 -1135.622462 0.002785 FIRE: 43 13:21:48 -1135.622465 0.003055 FIRE: 44 13:21:48 -1135.622469 0.002957 FIRE: 45 13:21:48 -1135.622475 0.002428 FIRE: 46 13:21:48 -1135.622479 0.001438 FIRE: 47 13:21:48 -1135.622480 0.000720 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 314 Function evaluations: 598 Current VFE: 1.421404901630467 Energy of Supercell: -1141.5033439328292 Unrelaxed Cell Volume: 2801.3616628520995 Current Relaxed Cell Volume: 2799.877906058819 Current Relaxation Volume: 1.4837567932804632 Current Cell: [[ 1.40943929e+01 0.00000000e+00 0.00000000e+00] [ 2.05841012e-07 1.40943927e+01 0.00000000e+00] [-1.20834454e-07 2.02564152e-07 1.40943921e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:21:50 -1135.622942 0.000798 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421405 Iterations: 101 Function evaluations: 261 Step Time Energy fmax FIRE: 0 13:21:52 -1135.622942 0.000798 FIRE: 1 13:21:52 -1135.622942 0.000705 FIRE: 2 13:21:52 -1135.622943 0.000595 FIRE: 3 13:21:52 -1135.622943 0.000536 FIRE: 4 13:21:52 -1135.622944 0.000442 FIRE: 5 13:21:52 -1135.622944 0.000416 FIRE: 6 13:21:52 -1135.622944 0.000546 FIRE: 7 13:21:52 -1135.622944 0.000530 FIRE: 8 13:21:52 -1135.622944 0.000497 FIRE: 9 13:21:52 -1135.622944 0.000450 FIRE: 10 13:21:52 -1135.622944 0.000390 FIRE: 11 13:21:52 -1135.622944 0.000318 FIRE: 12 13:21:52 -1135.622945 0.000237 FIRE: 13 13:21:52 -1135.622945 0.000150 FIRE: 14 13:21:52 -1135.622945 0.000087 FIRE: 15 13:21:52 -1135.622945 0.000118 FIRE: 16 13:21:52 -1135.622945 0.000117 FIRE: 17 13:21:52 -1135.622945 0.000114 FIRE: 18 13:21:52 -1135.622945 0.000110 FIRE: 19 13:21:52 -1135.622945 0.000104 FIRE: 20 13:21:52 -1135.622945 0.000097 Optimization terminated successfully. Current function value: 1.421402 Iterations: 178 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4214019294099671 Vacancy Formation Energy (unrelaxed): 1.459938093323899 Unrelaxed Cell Volume: 2801.3616628520995 Relaxed Cell Volume: 2799.877906058819 Relaxation Volume: 1.4837567932804632 Relaxed Cell Vector: [14.094389937329176, 2.0786331527904782e-07, 14.094389425964785, -1.2331420865551094e-07, 2.084399909740055e-07, 14.094389907553937] Unrelaxed Cell Vector: [14.09688186645508, 0.0, 14.09688186645508, 0.0, 0.0, 14.09688186645508] Relaxed Cell: [[ 1.40943899e+01 0.00000000e+00 0.00000000e+00] [ 2.07863315e-07 1.40943894e+01 0.00000000e+00] [-1.23314209e-07 2.08439991e-07 1.40943899e+01]] Unrelaxed Cell: [[14.09688187 0. 0. ] [ 0. 14.09688187 0. ] [ 0. 0. 14.09688187]] Supercell Size: 5 Unrelaxed Cell: [[17.62110233 0. 0. ] [ 0. 17.62110233 0. ] [ 0. 0. 17.62110233]] Unrelaxed Cell Vector: [17.62110233306885, 0.0, 17.62110233306885, 0.0, 0.0, 17.62110233306885] Unrelaxed Cell Energy: -2229.4987186191247 Energy of Unrelaxed Cell With Vacancy: -2229.4987186191247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:21:54 -2223.579783 0.209488 FIRE: 1 13:21:54 -2223.586094 0.186491 FIRE: 2 13:21:54 -2223.596216 0.143143 FIRE: 3 13:21:54 -2223.606250 0.084739 FIRE: 4 13:21:54 -2223.612674 0.032409 FIRE: 5 13:21:54 -2223.614219 0.040080 FIRE: 6 13:21:54 -2223.614397 0.038394 FIRE: 7 13:21:54 -2223.614728 0.035093 FIRE: 8 13:21:54 -2223.615169 0.030322 FIRE: 9 13:21:54 -2223.615663 0.024294 FIRE: 10 13:21:54 -2223.616150 0.018788 FIRE: 11 13:21:54 -2223.616574 0.014389 FIRE: 12 13:21:54 -2223.616900 0.011909 FIRE: 13 13:21:54 -2223.617132 0.011339 FIRE: 14 13:21:54 -2223.617262 0.015273 FIRE: 15 13:21:54 -2223.617330 0.019599 FIRE: 16 13:21:54 -2223.617398 0.021294 FIRE: 17 13:21:54 -2223.617514 0.020396 FIRE: 18 13:21:54 -2223.617675 0.015769 FIRE: 19 13:21:54 -2223.617810 0.007597 FIRE: 20 13:21:54 -2223.617823 0.006692 FIRE: 21 13:21:54 -2223.617836 0.006530 FIRE: 22 13:21:54 -2223.617859 0.006210 FIRE: 23 13:21:54 -2223.617890 0.005741 FIRE: 24 13:21:54 -2223.617925 0.005136 FIRE: 25 13:21:54 -2223.617961 0.004414 FIRE: 26 13:21:54 -2223.617993 0.003594 FIRE: 27 13:21:54 -2223.618019 0.002709 FIRE: 28 13:21:54 -2223.618040 0.002523 FIRE: 29 13:21:54 -2223.618056 0.002585 FIRE: 30 13:21:54 -2223.618065 0.002608 FIRE: 31 13:21:54 -2223.618070 0.002247 FIRE: 32 13:21:54 -2223.618071 0.002189 FIRE: 33 13:21:54 -2223.618072 0.002130 FIRE: 34 13:21:54 -2223.618074 0.002045 FIRE: 35 13:21:54 -2223.618076 0.001934 FIRE: 36 13:21:54 -2223.618079 0.001798 FIRE: 37 13:21:54 -2223.618081 0.001639 FIRE: 38 13:21:54 -2223.618083 0.001457 FIRE: 39 13:21:54 -2223.618085 0.001233 FIRE: 40 13:21:54 -2223.618087 0.000962 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 340 Function evaluations: 631 Current VFE: 1.4213981026509828 Energy of Supercell: -2229.4987186191247 Unrelaxed Cell Volume: 5471.409497758005 Current Relaxed Cell Volume: 5469.9254262861705 Current Relaxation Volume: 1.4840714718347954 Current Cell: [[ 1.76195112e+01 0.00000000e+00 0.00000000e+00] [ 1.70788472e-06 1.76195074e+01 0.00000000e+00] [-4.63335535e-07 -5.59386023e-07 1.76195084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:21:58 -2223.618323 0.000955 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421398 Iterations: 116 Function evaluations: 286 Step Time Energy fmax FIRE: 0 13:21:59 -2223.618323 0.000955 FIRE: 1 13:21:59 -2223.618323 0.000892 FIRE: 2 13:21:59 -2223.618324 0.000771 FIRE: 3 13:21:59 -2223.618325 0.000605 FIRE: 4 13:21:59 -2223.618325 0.000406 FIRE: 5 13:21:59 -2223.618326 0.000293 FIRE: 6 13:21:59 -2223.618326 0.000319 FIRE: 7 13:21:59 -2223.618326 0.000355 FIRE: 8 13:21:59 -2223.618326 0.000267 FIRE: 9 13:21:59 -2223.618326 0.000256 FIRE: 10 13:21:59 -2223.618326 0.000235 FIRE: 11 13:21:59 -2223.618326 0.000204 FIRE: 12 13:21:59 -2223.618327 0.000164 FIRE: 13 13:21:59 -2223.618327 0.000118 FIRE: 14 13:21:59 -2223.618327 0.000082 FIRE: 15 13:21:59 -2223.618327 0.000049 FIRE: 16 13:21:59 -2223.618327 0.000043 FIRE: 17 13:21:59 -2223.618327 0.000096 FIRE: 18 13:21:59 -2223.618327 0.000095 FIRE: 19 13:21:59 -2223.618327 0.000093 FIRE: 20 13:21:59 -2223.618327 0.000090 Optimization terminated successfully. Current function value: 1.421395 Iterations: 182 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4213945616975252 Vacancy Formation Energy (unrelaxed): 1.4599380933364046 Unrelaxed Cell Volume: 5471.409497758005 Relaxed Cell Volume: 5469.9254262861705 Relaxation Volume: 1.4840714718347954 Relaxed Cell Vector: [17.619508454681156, 1.7052367699030166e-06, 17.619508436119126, -4.647806053774818e-07, -5.789555772605721e-07, 17.619507960027825] Unrelaxed Cell Vector: [17.62110233306885, 0.0, 17.62110233306885, 0.0, 0.0, 17.62110233306885] Relaxed Cell: [[ 1.76195085e+01 0.00000000e+00 0.00000000e+00] [ 1.70523677e-06 1.76195084e+01 0.00000000e+00] [-4.64780605e-07 -5.78955577e-07 1.76195080e+01]] Unrelaxed Cell: [[17.62110233 0. 0. ] [ 0. 17.62110233 0. ] [ 0. 0. 17.62110233]] Supercell Size: 6 Unrelaxed Cell: [[21.1453228 0. 0. ] [ 0. 21.1453228 0. ] [ 0. 0. 21.1453228]] Unrelaxed Cell Vector: [21.14532279968262, 0.0, 21.14532279968262, 0.0, 0.0, 21.14532279968262] Unrelaxed Cell Energy: -3852.5737857774575 Energy of Unrelaxed Cell With Vacancy: -3852.5737857774575 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:22:01 -3846.654850 0.209488 FIRE: 1 13:22:01 -3846.661161 0.186491 FIRE: 2 13:22:01 -3846.671283 0.143143 FIRE: 3 13:22:01 -3846.681317 0.084739 FIRE: 4 13:22:01 -3846.687741 0.032409 FIRE: 5 13:22:01 -3846.689286 0.040081 FIRE: 6 13:22:01 -3846.689464 0.038394 FIRE: 7 13:22:01 -3846.689795 0.035094 FIRE: 8 13:22:01 -3846.690236 0.030323 FIRE: 9 13:22:01 -3846.690730 0.024294 FIRE: 10 13:22:01 -3846.691217 0.018788 FIRE: 11 13:22:01 -3846.691642 0.014389 FIRE: 12 13:22:01 -3846.691967 0.011910 FIRE: 13 13:22:01 -3846.692199 0.011340 FIRE: 14 13:22:01 -3846.692330 0.015274 FIRE: 15 13:22:01 -3846.692398 0.019600 FIRE: 16 13:22:01 -3846.692466 0.021296 FIRE: 17 13:22:01 -3846.692583 0.020398 FIRE: 18 13:22:01 -3846.692746 0.015773 FIRE: 19 13:22:01 -3846.692886 0.007607 FIRE: 20 13:22:01 -3846.692911 0.006682 FIRE: 21 13:22:01 -3846.692925 0.006520 FIRE: 22 13:22:01 -3846.692950 0.006199 FIRE: 23 13:22:01 -3846.692984 0.005729 FIRE: 24 13:22:01 -3846.693023 0.005123 FIRE: 25 13:22:01 -3846.693063 0.004398 FIRE: 26 13:22:01 -3846.693100 0.003578 FIRE: 27 13:22:01 -3846.693132 0.002691 FIRE: 28 13:22:01 -3846.693160 0.002622 FIRE: 29 13:22:01 -3846.693182 0.002641 FIRE: 30 13:22:01 -3846.693199 0.002569 FIRE: 31 13:22:01 -3846.693209 0.002183 FIRE: 32 13:22:01 -3846.693211 0.002012 FIRE: 33 13:22:01 -3846.693212 0.001975 FIRE: 34 13:22:01 -3846.693213 0.001902 FIRE: 35 13:22:01 -3846.693215 0.001794 FIRE: 36 13:22:01 -3846.693218 0.001654 FIRE: 37 13:22:01 -3846.693220 0.001486 FIRE: 38 13:22:01 -3846.693223 0.001294 FIRE: 39 13:22:01 -3846.693225 0.001082 FIRE: 40 13:22:01 -3846.693227 0.000833 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 249 Function evaluations: 491 Current VFE: 1.421423912613136 Energy of Supercell: -3852.5737857774575 Unrelaxed Cell Volume: 9454.59561212584 Current Relaxed Cell Volume: 9453.1095708847 Current Relaxation Volume: 1.486041241139901 Current Cell: [[2.11442111e+01 0.00000000e+00 0.00000000e+00] [3.98060913e-05 2.11442176e+01 0.00000000e+00] [5.64630755e-05 3.76790370e-05 2.11442159e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:22:06 -3846.693364 0.000824 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.421424 Iterations: 217 Function evaluations: 438 Step Time Energy fmax FIRE: 0 13:22:09 -3846.693364 0.000824 FIRE: 1 13:22:09 -3846.693365 0.000764 FIRE: 2 13:22:09 -3846.693366 0.000651 FIRE: 3 13:22:09 -3846.693368 0.000497 FIRE: 4 13:22:09 -3846.693369 0.000363 FIRE: 5 13:22:09 -3846.693371 0.000247 FIRE: 6 13:22:09 -3846.693371 0.000339 FIRE: 7 13:22:09 -3846.693372 0.000355 FIRE: 8 13:22:09 -3846.693373 0.000263 FIRE: 9 13:22:09 -3846.693374 0.000228 FIRE: 10 13:22:09 -3846.693374 0.000249 FIRE: 11 13:22:09 -3846.693375 0.000424 FIRE: 12 13:22:09 -3846.693375 0.000460 FIRE: 13 13:22:09 -3846.693375 0.000429 FIRE: 14 13:22:09 -3846.693375 0.000371 FIRE: 15 13:22:09 -3846.693375 0.000289 FIRE: 16 13:22:09 -3846.693375 0.000189 FIRE: 17 13:22:09 -3846.693375 0.000080 FIRE: 18 13:22:09 -3846.693375 0.000060 FIRE: 19 13:22:09 -3846.693375 0.000117 FIRE: 20 13:22:09 -3846.693375 0.000183 Optimization terminated successfully. Current function value: 1.421413 Iterations: 273 Function evaluations: 562 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4214134419285074 Vacancy Formation Energy (unrelaxed): 1.4599380933550492 Unrelaxed Cell Volume: 9454.59561212584 Relaxed Cell Volume: 9453.1095708847 Relaxation Volume: 1.486041241139901 Relaxed Cell Vector: [21.144214438263468, -1.3952635904124773e-07, 21.14421640697909, 2.023685809408026e-06, 7.151368274214688e-07, 21.144214335777665] Unrelaxed Cell Vector: [21.14532279968262, 0.0, 21.14532279968262, 0.0, 0.0, 21.14532279968262] Relaxed Cell: [[ 2.11442144e+01 0.00000000e+00 0.00000000e+00] [-1.39526359e-07 2.11442164e+01 0.00000000e+00] [ 2.02368581e-06 7.15136827e-07 2.11442143e+01]] Unrelaxed Cell: [[21.1453228 0. 0. ] [ 0. 21.1453228 0. ] [ 0. 0. 21.1453228]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.459938093323899, 1.4599380933364046, 1.4599380933550492] Formation Energy By Size: [1.4214019294099671, 1.4213945616975252, 1.4214134419285074] Relaxation Volume By Size: [1.4837567932804632, 1.4840714718347954, 1.486041241139901] [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: [1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.64006197e-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: [1.42140193 1.42139456] Fitting Results: (array([1.42138683e+00, 9.66257369e-04]), 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: [1.48375679 1.48407147] Fitting Results: (array([ 1.48440163, -0.04126932]), 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: [1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -5.53189468e-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: [1.42139456 1.42141344] Fitting Results: (array([ 1.42143938, -0.00560183]), 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: [1.48407147 1.48604124] Fitting Results: (array([ 1.48874697, -0.58443705]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -2.62976888e-09]), array([5.25392001e-23]), 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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42140994e+00, -7.03992870e-04]), array([1.49640638e-10]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.48631276, -0.17939575]), array([1.02338737e-06]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -2.24110952e-08, 6.86738157e-08]), 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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42148183, -0.034088 , 0.11589754]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49225777, -2.94018786, 9.58450032]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.30704599e-08, 1.32746911e-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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.42146947, -0.01832425, 0.22403067]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49123532, -1.63655676, 18.52689841]), 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: [1.45993809 1.45993809 1.45993809] Fitting Results: (array([ 1.45993809e+00, -1.00022239e-08, 3.53953163e-07]), 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: [1.42140193 1.42139456 1.42141344] Fitting Results: (array([ 1.4214615 , -0.01314614, 0.59734997]), 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: [1.48375679 1.48407147 1.48604124] Fitting Results: (array([ 1.49057659, -1.20833665, 49.39967547]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.4599380933495243, 1.4599380933806603], [1.4599380933632182], [1.4599380934058157], [1.45993809339849], [1.4599380933937691]] Formation Energy Fits By Size: [[1.4213868316385687, 1.4214393763117248], [1.4214099413646022], [1.421481829623811], [1.4214694659005342], [1.4214615003846316]] Relaxation Volume Fits By Size: [[1.4844016263836024, 1.4887469682073544], [1.4863127555816058], [1.4922577741841605], [1.4912353184217666], [1.4905765858173543]] [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" 1.4599380933806603 "source-unit" "eV" "source-std-uncert-value" 1.047068462870195e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" 4.458997437237925 "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" 3.52422046661377 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52422046661377 "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" 1.4214393763117248 "source-unit" "eV" "source-std-uncert-value" 4.3725495350886366e-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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" 4.458997437237925 "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" 3.52422046661377 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52422046661377 "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" 1.4887469682073544 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0035180916152732157 } "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" 3.52422046661377 "source-unit" "angstrom" } "host-b" { "source-value" 3.52422046661377 "source-unit" "angstrom" } "host-c" { "source-value" 3.52422046661377 "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" ] } } ]