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_Mendelev_NiZr__MO_149104665840_004 [3.5181211531199996] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07248461 0. 0. ] [ 0. 14.07248461 0. ] [ 0. 0. 14.07248461]] Unrelaxed Cell Vector: [14.072484612479998, 0.0, 14.072484612479998, 0.0, 0.0, 14.072484612479998] Unrelaxed Cell Energy: -1122.69024501 Energy of Unrelaxed Cell With Vacancy: -1122.69024501 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:00:15 -1116.526590 0.2073 FIRE: 1 02:00:15 -1116.529432 0.1884 FIRE: 2 02:00:15 -1116.534153 0.1524 FIRE: 3 02:00:15 -1116.539198 0.1033 FIRE: 4 02:00:15 -1116.543046 0.0466 FIRE: 5 02:00:15 -1116.544841 0.0282 FIRE: 6 02:00:15 -1116.544849 0.0543 FIRE: 7 02:00:15 -1116.544941 0.0526 FIRE: 8 02:00:15 -1116.545115 0.0493 FIRE: 9 02:00:15 -1116.545352 0.0445 FIRE: 10 02:00:15 -1116.545625 0.0384 FIRE: 11 02:00:15 -1116.545905 0.0310 FIRE: 12 02:00:15 -1116.546165 0.0228 FIRE: 13 02:00:15 -1116.546379 0.0140 FIRE: 14 02:00:15 -1116.546543 0.0068 FIRE: 15 02:00:15 -1116.546631 0.0063 FIRE: 16 02:00:15 -1116.546641 0.0158 FIRE: 17 02:00:15 -1116.546644 0.0156 FIRE: 18 02:00:15 -1116.546652 0.0152 FIRE: 19 02:00:15 -1116.546662 0.0146 FIRE: 20 02:00:15 -1116.546675 0.0138 FIRE: 21 02:00:15 -1116.546690 0.0129 FIRE: 22 02:00:15 -1116.546706 0.0118 FIRE: 23 02:00:15 -1116.546723 0.0106 FIRE: 24 02:00:15 -1116.546741 0.0091 FIRE: 25 02:00:15 -1116.546759 0.0073 FIRE: 26 02:00:15 -1116.546776 0.0053 FIRE: 27 02:00:15 -1116.546790 0.0030 FIRE: 28 02:00:15 -1116.546800 0.0027 FIRE: 29 02:00:15 -1116.546806 0.0034 FIRE: 30 02:00:15 -1116.546810 0.0039 FIRE: 31 02:00:15 -1116.546813 0.0051 FIRE: 32 02:00:15 -1116.546818 0.0057 FIRE: 33 02:00:16 -1116.546825 0.0053 FIRE: 34 02:00:16 -1116.546829 0.0040 FIRE: 35 02:00:16 -1116.546830 0.0039 FIRE: 36 02:00:16 -1116.546830 0.0038 FIRE: 37 02:00:16 -1116.546831 0.0035 FIRE: 38 02:00:16 -1116.546832 0.0031 FIRE: 39 02:00:16 -1116.546834 0.0027 FIRE: 40 02:00:16 -1116.546835 0.0022 FIRE: 41 02:00:16 -1116.546836 0.0017 FIRE: 42 02:00:16 -1116.546837 0.0011 FIRE: 43 02:00:16 -1116.546837 0.0005 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757863 Iterations: 285 Function evaluations: 529 Current VFE: 1.75786313921 Energy of Supercell: -1122.69024501 Unrelaxed Cell Volume: 2786.84200177 Current Relaxed Cell Volume: 2787.26917434 Current Relaxation Volume: -0.427172564685 Current Cell: [[ 1.40732025e+01 0.00000000e+00 0.00000000e+00] [-1.40755602e-07 1.40732033e+01 0.00000000e+00] [-2.07304686e-06 -9.53123072e-07 1.40732050e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:00:25 -1116.546873 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757863 Iterations: 140 Function evaluations: 311 Step Time Energy fmax FIRE: 0 02:00:30 -1116.546873 0.0006 FIRE: 1 02:00:30 -1116.546873 0.0006 FIRE: 2 02:00:30 -1116.546874 0.0005 FIRE: 3 02:00:30 -1116.546874 0.0005 FIRE: 4 02:00:30 -1116.546874 0.0003 FIRE: 5 02:00:30 -1116.546875 0.0002 FIRE: 6 02:00:30 -1116.546875 0.0002 FIRE: 7 02:00:30 -1116.546875 0.0002 FIRE: 8 02:00:30 -1116.546875 0.0001 FIRE: 9 02:00:30 -1116.546875 0.0001 FIRE: 10 02:00:30 -1116.546875 0.0001 FIRE: 11 02:00:30 -1116.546875 0.0001 FIRE: 12 02:00:30 -1116.546875 0.0001 FIRE: 13 02:00:30 -1116.546875 0.0001 FIRE: 14 02:00:30 -1116.546875 0.0001 FIRE: 15 02:00:30 -1116.546875 0.0001 FIRE: 16 02:00:30 -1116.546875 0.0000 FIRE: 17 02:00:30 -1116.546875 0.0000 FIRE: 18 02:00:30 -1116.546875 0.0000 FIRE: 19 02:00:30 -1116.546875 0.0000 Optimization terminated successfully. Current function value: 1.757861 Iterations: 179 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.75786089343 Vacancy Formation Energy (unrelaxed): 1.77814653433 Unrelaxed Cell Volume: 2786.84200177 Relaxed Cell Volume: 2787.26917434 Relaxation Volume: -0.427172564685 Relaxed Cell Vector: [14.073213329067567, -1.4140287918604478e-07, 14.073213661757173, -2.1163310866296164e-06, -9.792188610149472e-07, 14.073212346116435] Unrelaxed Cell Vector: [14.072484612479998, 0.0, 14.072484612479998, 0.0, 0.0, 14.072484612479998] Relaxed Cell: [[ 1.40732133e+01 0.00000000e+00 0.00000000e+00] [-1.41402879e-07 1.40732137e+01 0.00000000e+00] [-2.11633109e-06 -9.79218861e-07 1.40732123e+01]] Unrelaxed Cell: [[14.07248461 0. 0. ] [ 0. 14.07248461 0. ] [ 0. 0. 14.07248461]] Supercell Size: 5 Unrelaxed Cell: [[17.59060577 0. 0. ] [ 0. 17.59060577 0. ] [ 0. 0. 17.59060577]] Unrelaxed Cell Vector: [17.5906057656, 0.0, 17.5906057656, 0.0, 0.0, 17.5906057656] Unrelaxed Cell Energy: -2192.75438478 Energy of Unrelaxed Cell With Vacancy: -2192.75438478 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:00:37 -2186.590729 0.2073 FIRE: 1 02:00:37 -2186.593572 0.1884 FIRE: 2 02:00:37 -2186.598294 0.1525 FIRE: 3 02:00:37 -2186.603344 0.1034 FIRE: 4 02:00:37 -2186.607206 0.0468 FIRE: 5 02:00:37 -2186.609031 0.0284 FIRE: 6 02:00:37 -2186.609075 0.0536 FIRE: 7 02:00:37 -2186.609167 0.0519 FIRE: 8 02:00:37 -2186.609340 0.0486 FIRE: 9 02:00:37 -2186.609575 0.0438 FIRE: 10 02:00:37 -2186.609846 0.0377 FIRE: 11 02:00:37 -2186.610123 0.0304 FIRE: 12 02:00:37 -2186.610378 0.0222 FIRE: 13 02:00:37 -2186.610586 0.0134 FIRE: 14 02:00:37 -2186.610743 0.0049 FIRE: 15 02:00:37 -2186.610824 0.0067 FIRE: 16 02:00:37 -2186.610828 0.0160 FIRE: 17 02:00:37 -2186.610832 0.0158 FIRE: 18 02:00:37 -2186.610840 0.0154 FIRE: 19 02:00:37 -2186.610851 0.0148 FIRE: 20 02:00:37 -2186.610865 0.0140 FIRE: 21 02:00:37 -2186.610881 0.0130 FIRE: 22 02:00:37 -2186.610899 0.0119 FIRE: 23 02:00:38 -2186.610917 0.0107 FIRE: 24 02:00:38 -2186.610937 0.0091 FIRE: 25 02:00:38 -2186.610958 0.0073 FIRE: 26 02:00:38 -2186.610979 0.0052 FIRE: 27 02:00:38 -2186.610998 0.0029 FIRE: 28 02:00:38 -2186.611013 0.0027 FIRE: 29 02:00:38 -2186.611026 0.0035 FIRE: 30 02:00:38 -2186.611037 0.0039 FIRE: 31 02:00:38 -2186.611048 0.0053 FIRE: 32 02:00:38 -2186.611062 0.0058 FIRE: 33 02:00:38 -2186.611077 0.0053 FIRE: 34 02:00:38 -2186.611089 0.0038 FIRE: 35 02:00:38 -2186.611091 0.0012 FIRE: 36 02:00:38 -2186.611092 0.0012 FIRE: 37 02:00:38 -2186.611092 0.0012 FIRE: 38 02:00:38 -2186.611093 0.0012 FIRE: 39 02:00:38 -2186.611094 0.0011 FIRE: 40 02:00:38 -2186.611094 0.0010 FIRE: 41 02:00:38 -2186.611095 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757763 Iterations: 267 Function evaluations: 518 Current VFE: 1.7577632015 Energy of Supercell: -2192.75438478 Unrelaxed Cell Volume: 5443.05078471 Current Relaxed Cell Volume: 5443.4675692 Current Relaxation Volume: -0.416784481259 Current Cell: [[ 1.75910542e+01 0.00000000e+00 0.00000000e+00] [ 2.02424610e-06 1.75910554e+01 0.00000000e+00] [-2.68013022e-06 -1.44036756e-06 1.75910547e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:00:52 -2186.611113 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757763 Iterations: 119 Function evaluations: 289 Step Time Energy fmax FIRE: 0 02:01:01 -2186.611113 0.0008 FIRE: 1 02:01:01 -2186.611113 0.0008 FIRE: 2 02:01:01 -2186.611114 0.0007 FIRE: 3 02:01:01 -2186.611114 0.0005 FIRE: 4 02:01:01 -2186.611115 0.0004 FIRE: 5 02:01:01 -2186.611115 0.0002 FIRE: 6 02:01:01 -2186.611115 0.0002 FIRE: 7 02:01:01 -2186.611116 0.0002 FIRE: 8 02:01:01 -2186.611116 0.0003 FIRE: 9 02:01:01 -2186.611116 0.0003 FIRE: 10 02:01:01 -2186.611116 0.0003 FIRE: 11 02:01:01 -2186.611116 0.0003 FIRE: 12 02:01:01 -2186.611116 0.0002 FIRE: 13 02:01:01 -2186.611116 0.0002 FIRE: 14 02:01:01 -2186.611116 0.0002 FIRE: 15 02:01:01 -2186.611116 0.0001 FIRE: 16 02:01:01 -2186.611116 0.0001 FIRE: 17 02:01:01 -2186.611116 0.0001 FIRE: 18 02:01:01 -2186.611116 0.0001 FIRE: 19 02:01:01 -2186.611116 0.0001 Optimization terminated successfully. Current function value: 1.757760 Iterations: 188 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.75776025279 Vacancy Formation Energy (unrelaxed): 1.77814653433 Unrelaxed Cell Volume: 5443.05078471 Relaxed Cell Volume: 5443.4675692 Relaxation Volume: -0.416784481259 Relaxed Cell Vector: [17.59105927407877, 2.0457118166292348e-06, 17.591059737813097, -2.7407358198818772e-06, -1.4270164846992254e-06, 17.591057894233266] Unrelaxed Cell Vector: [17.5906057656, 0.0, 17.5906057656, 0.0, 0.0, 17.5906057656] Relaxed Cell: [[ 1.75910593e+01 0.00000000e+00 0.00000000e+00] [ 2.04571182e-06 1.75910597e+01 0.00000000e+00] [-2.74073582e-06 -1.42701648e-06 1.75910579e+01]] Unrelaxed Cell: [[17.59060577 0. 0. ] [ 0. 17.59060577 0. ] [ 0. 0. 17.59060577]] Supercell Size: 6 Unrelaxed Cell: [[21.10872692 0. 0. ] [ 0. 21.10872692 0. ] [ 0. 0. 21.10872692]] Unrelaxed Cell Vector: [21.10872691872, 0.0, 21.10872691872, 0.0, 0.0, 21.10872691872] Unrelaxed Cell Energy: -3789.07957691 Energy of Unrelaxed Cell With Vacancy: -3789.07957691 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:01:14 -3782.915922 0.2073 FIRE: 1 02:01:14 -3782.918764 0.1884 FIRE: 2 02:01:14 -3782.923486 0.1525 FIRE: 3 02:01:14 -3782.928536 0.1034 FIRE: 4 02:01:15 -3782.932398 0.0468 FIRE: 5 02:01:15 -3782.934222 0.0284 FIRE: 6 02:01:15 -3782.934265 0.0536 FIRE: 7 02:01:15 -3782.934357 0.0519 FIRE: 8 02:01:15 -3782.934530 0.0486 FIRE: 9 02:01:15 -3782.934765 0.0438 FIRE: 10 02:01:15 -3782.935035 0.0377 FIRE: 11 02:01:15 -3782.935312 0.0304 FIRE: 12 02:01:15 -3782.935567 0.0222 FIRE: 13 02:01:15 -3782.935776 0.0135 FIRE: 14 02:01:15 -3782.935934 0.0049 FIRE: 15 02:01:15 -3782.936016 0.0067 FIRE: 16 02:01:15 -3782.936022 0.0159 FIRE: 17 02:01:15 -3782.936026 0.0157 FIRE: 18 02:01:15 -3782.936033 0.0153 FIRE: 19 02:01:15 -3782.936044 0.0147 FIRE: 20 02:01:15 -3782.936059 0.0140 FIRE: 21 02:01:15 -3782.936075 0.0130 FIRE: 22 02:01:15 -3782.936093 0.0119 FIRE: 23 02:01:15 -3782.936111 0.0106 FIRE: 24 02:01:15 -3782.936131 0.0091 FIRE: 25 02:01:15 -3782.936153 0.0073 FIRE: 26 02:01:15 -3782.936173 0.0052 FIRE: 27 02:01:15 -3782.936192 0.0029 FIRE: 28 02:01:15 -3782.936208 0.0028 FIRE: 29 02:01:15 -3782.936221 0.0035 FIRE: 30 02:01:15 -3782.936232 0.0040 FIRE: 31 02:01:15 -3782.936244 0.0052 FIRE: 32 02:01:15 -3782.936258 0.0057 FIRE: 33 02:01:15 -3782.936275 0.0053 FIRE: 34 02:01:15 -3782.936288 0.0037 FIRE: 35 02:01:15 -3782.936294 0.0013 FIRE: 36 02:01:15 -3782.936294 0.0013 FIRE: 37 02:01:15 -3782.936295 0.0012 FIRE: 38 02:01:15 -3782.936296 0.0012 FIRE: 39 02:01:15 -3782.936297 0.0011 FIRE: 40 02:01:15 -3782.936298 0.0011 FIRE: 41 02:01:15 -3782.936299 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757759 Iterations: 214 Function evaluations: 436 Current VFE: 1.75775913717 Energy of Supercell: -3789.07957691 Unrelaxed Cell Volume: 9405.59175599 Current Relaxed Cell Volume: 9406.00581342 Current Relaxation Volume: -0.414057432545 Current Cell: [[ 2.11090392e+01 0.00000000e+00 0.00000000e+00] [ 3.84245398e-06 2.11090379e+01 0.00000000e+00] [-2.70269006e-06 -2.07596110e-07 2.11090329e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:01:33 -3782.936309 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.757759 Iterations: 115 Function evaluations: 290 Step Time Energy fmax FIRE: 0 02:01:45 -3782.936309 0.0009 FIRE: 1 02:01:45 -3782.936309 0.0008 FIRE: 2 02:01:45 -3782.936310 0.0007 FIRE: 3 02:01:45 -3782.936311 0.0006 FIRE: 4 02:01:45 -3782.936312 0.0004 FIRE: 5 02:01:45 -3782.936313 0.0003 FIRE: 6 02:01:45 -3782.936314 0.0002 FIRE: 7 02:01:45 -3782.936314 0.0002 FIRE: 8 02:01:45 -3782.936314 0.0003 FIRE: 9 02:01:45 -3782.936314 0.0003 FIRE: 10 02:01:45 -3782.936314 0.0003 FIRE: 11 02:01:45 -3782.936314 0.0003 FIRE: 12 02:01:45 -3782.936315 0.0003 FIRE: 13 02:01:45 -3782.936315 0.0002 FIRE: 14 02:01:45 -3782.936315 0.0002 FIRE: 15 02:01:45 -3782.936315 0.0001 FIRE: 16 02:01:45 -3782.936315 0.0001 FIRE: 17 02:01:45 -3782.936315 0.0001 FIRE: 18 02:01:45 -3782.936315 0.0001 FIRE: 19 02:01:45 -3782.936315 0.0001 Optimization terminated successfully. Current function value: 1.757753 Iterations: 188 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.75775335683 Vacancy Formation Energy (unrelaxed): 1.77814653438 Unrelaxed Cell Volume: 9405.59175599 Relaxed Cell Volume: 9406.00581342 Relaxation Volume: -0.414057432545 Relaxed Cell Vector: [21.10903822517667, 3.98132936301345e-06, 21.109038492049635, -2.7840377394289495e-06, -2.05756223316267e-07, 21.109038927232362] Unrelaxed Cell Vector: [21.10872691872, 0.0, 21.10872691872, 0.0, 0.0, 21.10872691872] Relaxed Cell: [[ 2.11090382e+01 0.00000000e+00 0.00000000e+00] [ 3.98132936e-06 2.11090385e+01 0.00000000e+00] [-2.78403774e-06 -2.05756223e-07 2.11090389e+01]] Unrelaxed Cell: [[21.10872692 0. 0. ] [ 0. 21.10872692 0. ] [ 0. 0. 21.10872692]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.778146534330972, 1.7781465343314267, 1.778146534384632] Formation Energy By Size: [1.7578608934284148, 1.7577602527885574, 1.7577533568273793] Relaxation Volume By Size: [-0.42717256468540654, -0.41678448125912837, -0.41405743254472327] [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: [1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -5.96738196e-11]), 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: [1.75786089 1.75776025] Fitting Results: (array([1.75765466, 0.01319877]), 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: [-0.42717256 -0.41678448] Fitting Results: (array([-0.40588551, -1.3623716 ]), 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: [1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -1.57862203e-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: [1.75776025 1.75775336] Fitting Results: (array([1.75774388, 0.00204605]), 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: [-0.41678448 -0.41405743] Fitting Results: (array([-0.41031149, -0.80912434]), 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: [1.77814653 1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -4.05885614e-09]), array([8.57912401e-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: [1.75786089 1.75776025 1.75775336] Fitting Results: (array([1.7576939 , 0.01036266]), array([4.31453085e-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: [-0.42717256 -0.41678448 -0.41405743] Fitting Results: (array([-0.4078321 , -1.22168196]), array([1.06172163e-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: [1.77814653 1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -8.39935197e-08, 2.77505071e-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: [1.75786089 1.75776025 1.75775336] Fitting Results: (array([ 1.75781597, -0.04632395, 0.19679599]), 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: [-0.42717256 -0.41678448 -0.41405743] Fitting Results: (array([-0.41388744, 1.59034197, -9.76235921]), 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: [1.77814653 1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -4.62488040e-08, 5.36419018e-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: [1.75786089 1.75776025 1.75775336] Fitting Results: (array([ 1.75779498, -0.01955684, 0.38040786]), 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: [-0.42717256 -0.41678448 -0.41405743] Fitting Results: (array([ -0.41284601, 0.26251948, -18.87070076]), 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: [1.77814653 1.77814653 1.77814653] Fitting Results: (array([ 1.77814653e+00, -3.38503224e-08, 1.43029474e-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: [1.75786089 1.75776025 1.75775336] Fitting Results: (array([ 1.75778145, -0.01076431, 1.01431036]), 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: [-0.42717256 -0.41678448 -0.41405743] Fitting Results: (array([ -0.41217506, -0.17364708, -50.31638175]), 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([1.7781465343319027, 1.7781465344577168]) list([1.7781465343872371]) list([1.7781465345593677]) list([1.7781465345297642]) list([1.7781465345106904])] Formation Energy Fits By Size: [list([1.7576546626090337, 1.7577438843532336]) list([1.7576939033149102]) list([1.7578159707955667]) list([1.7577949769842198]) list([1.7577814514034218])] Relaxation Volume Fits By Size: [list([-0.4058855084840166, -0.4103114865084526]) list([-0.4078321023712884]) list([-0.413887442263295]) list([-0.41284601286168215]) list([-0.41217505620295175])] [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" 1.7781465344577168 "source-unit" "eV" "source-std-uncert-value" 5.780340871736135e-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" [ "fcc" ] } "host-a" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181211531199996 "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" 4.385508769553753 "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" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5181211531199996 "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" 1.7577438843532336 "source-unit" "eV" "source-std-uncert-value" 7.231782289887078e-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" 3.5181211531199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181211531199996 "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" 4.385508769553753 "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" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5181211531199996 "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" -0.4103114865084526 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004371635841289808 } "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" 3.5181211531199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181211531199996 "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" ] } } ]