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_Mishin_Farkas_Ni__MO_400591584784_004 [3.51999942362] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999769 0. 0. ] [ 0. 14.07999769 0. ] [ 0. 0. 14.07999769]] Unrelaxed Cell Vector: [14.07999769448, 0.0, 14.07999769448, 0.0, 0.0, 14.07999769448] Unrelaxed Cell Energy: -1139.19999958 Energy of Unrelaxed Cell With Vacancy: -1139.19999958 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:01:44 -1133.136052 0.1112 FIRE: 1 05:01:44 -1133.138020 0.1012 FIRE: 2 05:01:44 -1133.141262 0.0822 FIRE: 3 05:01:44 -1133.144660 0.0556 FIRE: 4 05:01:44 -1133.147124 0.0240 FIRE: 5 05:01:44 -1133.148103 0.0194 FIRE: 6 05:01:44 -1133.147927 0.0333 FIRE: 7 05:01:44 -1133.148015 0.0321 FIRE: 8 05:01:44 -1133.148178 0.0299 FIRE: 9 05:01:44 -1133.148398 0.0266 FIRE: 10 05:01:44 -1133.148647 0.0225 FIRE: 11 05:01:44 -1133.148897 0.0179 FIRE: 12 05:01:44 -1133.149118 0.0130 FIRE: 13 05:01:44 -1133.149289 0.0078 FIRE: 14 05:01:44 -1133.149406 0.0052 FIRE: 15 05:01:44 -1133.149451 0.0067 FIRE: 16 05:01:44 -1133.149453 0.0067 FIRE: 17 05:01:44 -1133.149458 0.0065 FIRE: 18 05:01:44 -1133.149465 0.0063 FIRE: 19 05:01:44 -1133.149473 0.0061 FIRE: 20 05:01:44 -1133.149483 0.0057 FIRE: 21 05:01:44 -1133.149495 0.0054 FIRE: 22 05:01:44 -1133.149507 0.0049 FIRE: 23 05:01:44 -1133.149522 0.0044 FIRE: 24 05:01:44 -1133.149538 0.0041 FIRE: 25 05:01:44 -1133.149555 0.0038 FIRE: 26 05:01:44 -1133.149573 0.0034 FIRE: 27 05:01:44 -1133.149591 0.0029 FIRE: 28 05:01:44 -1133.149609 0.0024 FIRE: 29 05:01:44 -1133.149626 0.0027 FIRE: 30 05:01:44 -1133.149643 0.0028 FIRE: 31 05:01:44 -1133.149660 0.0026 FIRE: 32 05:01:44 -1133.149676 0.0021 FIRE: 33 05:01:44 -1133.149688 0.0011 FIRE: 34 05:01:44 -1133.149690 0.0006 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599097 Iterations: 460 Function evaluations: 803 Current VFE: 1.59909670813 Energy of Supercell: -1139.19999958 Unrelaxed Cell Volume: 2791.30794082 Current Relaxed Cell Volume: 2788.86084273 Current Relaxation Volume: 2.44709809012 Current Cell: [[1.40758817e+01 0.00000000e+00 0.00000000e+00] [2.09973370e-07 1.40758823e+01 0.00000000e+00] [5.57809738e-07 4.72777049e-07 1.40758818e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:01:52 -1133.150903 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599097 Iterations: 112 Function evaluations: 279 Step Time Energy fmax FIRE: 0 05:01:55 -1133.150903 0.0010 FIRE: 1 05:01:55 -1133.150903 0.0009 FIRE: 2 05:01:55 -1133.150904 0.0007 FIRE: 3 05:01:55 -1133.150904 0.0004 FIRE: 4 05:01:55 -1133.150905 0.0002 FIRE: 5 05:01:55 -1133.150905 0.0003 FIRE: 6 05:01:55 -1133.150905 0.0005 FIRE: 7 05:01:55 -1133.150905 0.0005 FIRE: 8 05:01:55 -1133.150905 0.0004 FIRE: 9 05:01:55 -1133.150905 0.0004 FIRE: 10 05:01:55 -1133.150905 0.0003 FIRE: 11 05:01:55 -1133.150905 0.0003 FIRE: 12 05:01:55 -1133.150905 0.0002 FIRE: 13 05:01:55 -1133.150905 0.0002 FIRE: 14 05:01:55 -1133.150905 0.0001 FIRE: 15 05:01:55 -1133.150905 0.0001 FIRE: 16 05:01:55 -1133.150905 0.0001 FIRE: 17 05:01:55 -1133.150905 0.0001 FIRE: 18 05:01:55 -1133.150905 0.0001 FIRE: 19 05:01:55 -1133.150905 0.0001 Optimization terminated successfully. Current function value: 1.599095 Iterations: 164 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.59909460199 Vacancy Formation Energy (unrelaxed): 1.61394727491 Unrelaxed Cell Volume: 2791.30794082 Relaxed Cell Volume: 2788.86084273 Relaxation Volume: 2.44709809012 Relaxed Cell Vector: [14.075880391361583, 2.1593149501671336e-07, 14.07588071358117, 5.796710441988375e-07, 4.602231885951843e-07, 14.075880857986789] Unrelaxed Cell Vector: [14.07999769448, 0.0, 14.07999769448, 0.0, 0.0, 14.07999769448] Relaxed Cell: [[1.40758804e+01 0.00000000e+00 0.00000000e+00] [2.15931495e-07 1.40758807e+01 0.00000000e+00] [5.79671044e-07 4.60223189e-07 1.40758809e+01]] Unrelaxed Cell: [[14.07999769 0. 0. ] [ 0. 14.07999769 0. ] [ 0. 0. 14.07999769]] Supercell Size: 5 Unrelaxed Cell: [[17.59999712 0. 0. ] [ 0. 17.59999712 0. ] [ 0. 0. 17.59999712]] Unrelaxed Cell Vector: [17.5999971181, 0.0, 17.5999971181, 0.0, 0.0, 17.5999971181] Unrelaxed Cell Energy: -2224.99999917 Energy of Unrelaxed Cell With Vacancy: -2224.99999917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:01:59 -2218.936052 0.1112 FIRE: 1 05:01:59 -2218.938020 0.1013 FIRE: 2 05:01:59 -2218.941263 0.0822 FIRE: 3 05:01:59 -2218.944664 0.0556 FIRE: 4 05:01:59 -2218.947139 0.0241 FIRE: 5 05:01:59 -2218.948146 0.0195 FIRE: 6 05:01:59 -2218.948015 0.0332 FIRE: 7 05:01:59 -2218.948103 0.0320 FIRE: 8 05:01:59 -2218.948269 0.0298 FIRE: 9 05:01:59 -2218.948493 0.0265 FIRE: 10 05:01:59 -2218.948746 0.0224 FIRE: 11 05:01:59 -2218.949000 0.0178 FIRE: 12 05:01:59 -2218.949227 0.0130 FIRE: 13 05:01:59 -2218.949404 0.0078 FIRE: 14 05:01:59 -2218.949529 0.0053 FIRE: 15 05:01:59 -2218.949586 0.0067 FIRE: 16 05:01:59 -2218.949588 0.0123 FIRE: 17 05:01:59 -2218.949594 0.0122 FIRE: 18 05:01:59 -2218.949604 0.0119 FIRE: 19 05:01:59 -2218.949619 0.0114 FIRE: 20 05:01:59 -2218.949637 0.0108 FIRE: 21 05:01:59 -2218.949659 0.0100 FIRE: 22 05:01:59 -2218.949682 0.0091 FIRE: 23 05:01:59 -2218.949706 0.0082 FIRE: 24 05:01:59 -2218.949732 0.0070 FIRE: 25 05:01:59 -2218.949760 0.0055 FIRE: 26 05:01:59 -2218.949786 0.0039 FIRE: 27 05:01:59 -2218.949811 0.0025 FIRE: 28 05:01:59 -2218.949832 0.0027 FIRE: 29 05:01:59 -2218.949851 0.0033 FIRE: 30 05:01:59 -2218.949871 0.0040 FIRE: 31 05:01:59 -2218.949894 0.0045 FIRE: 32 05:01:59 -2218.949923 0.0044 FIRE: 33 05:01:59 -2218.949955 0.0036 FIRE: 34 05:01:59 -2218.949982 0.0022 FIRE: 35 05:01:59 -2218.949994 0.0013 FIRE: 36 05:01:59 -2218.949988 0.0022 FIRE: 37 05:01:59 -2218.949989 0.0021 FIRE: 38 05:01:59 -2218.949991 0.0019 FIRE: 39 05:01:59 -2218.949993 0.0016 FIRE: 40 05:01:59 -2218.949995 0.0013 FIRE: 41 05:01:59 -2218.949997 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 432 Function evaluations: 764 Current VFE: 1.59938120847 Energy of Supercell: -2224.99999917 Unrelaxed Cell Volume: 5451.77332191 Current Relaxed Cell Volume: 5449.32751991 Current Relaxation Volume: 2.44580200315 Current Cell: [[ 1.75973643e+01 0.00000000e+00 0.00000000e+00] [-1.08376902e-06 1.75973637e+01 0.00000000e+00] [ 1.69597765e-07 9.49236440e-08 1.75973664e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:02:12 -2218.950618 0.0011 FIRE: 1 05:02:12 -2218.950618 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 110 Function evaluations: 280 Current VFE: 1.59938069068 Energy of Supercell: -2224.99999917 Unrelaxed Cell Volume: 5451.77332191 Current Relaxed Cell Volume: 5449.32736555 Current Relaxation Volume: 2.4459563602 Current Cell: [[ 1.75973649e+01 0.00000000e+00 0.00000000e+00] [-1.09721304e-06 1.75973645e+01 0.00000000e+00] [ 1.71720929e-07 9.61096910e-08 1.75973644e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 05:02:17 -2218.950618 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599381 Iterations: 138 Function evaluations: 323 Step Time Energy fmax FIRE: 0 05:02:25 -2218.950618 0.0009 FIRE: 1 05:02:25 -2218.950619 0.0007 FIRE: 2 05:02:25 -2218.950620 0.0006 FIRE: 3 05:02:25 -2218.950620 0.0004 FIRE: 4 05:02:25 -2218.950620 0.0002 FIRE: 5 05:02:25 -2218.950621 0.0005 FIRE: 6 05:02:25 -2218.950621 0.0005 FIRE: 7 05:02:25 -2218.950621 0.0005 FIRE: 8 05:02:25 -2218.950621 0.0004 FIRE: 9 05:02:25 -2218.950621 0.0004 FIRE: 10 05:02:25 -2218.950621 0.0003 FIRE: 11 05:02:25 -2218.950621 0.0002 FIRE: 12 05:02:25 -2218.950621 0.0002 FIRE: 13 05:02:25 -2218.950621 0.0001 FIRE: 14 05:02:25 -2218.950621 0.0001 FIRE: 15 05:02:25 -2218.950621 0.0002 FIRE: 16 05:02:25 -2218.950621 0.0002 FIRE: 17 05:02:25 -2218.950621 0.0002 FIRE: 18 05:02:25 -2218.950621 0.0002 FIRE: 19 05:02:25 -2218.950621 0.0001 Optimization terminated successfully. Current function value: 1.599378 Iterations: 177 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.59937796208 Vacancy Formation Energy (unrelaxed): 1.61394727496 Unrelaxed Cell Volume: 5451.77332191 Relaxed Cell Volume: 5449.32736555 Relaxation Volume: 2.4459563602 Relaxed Cell Vector: [17.597363965782975, -1.1017998534119578e-06, 17.597364692595544, 1.7326705152059107e-07, 9.817139404123019e-08, 17.597364440206395] Unrelaxed Cell Vector: [17.5999971181, 0.0, 17.5999971181, 0.0, 0.0, 17.5999971181] Relaxed Cell: [[ 1.75973640e+01 0.00000000e+00 0.00000000e+00] [-1.10179985e-06 1.75973647e+01 0.00000000e+00] [ 1.73267052e-07 9.81713940e-08 1.75973644e+01]] Unrelaxed Cell: [[17.59999712 0. 0. ] [ 0. 17.59999712 0. ] [ 0. 0. 17.59999712]] Supercell Size: 6 Unrelaxed Cell: [[21.11999654 0. 0. ] [ 0. 21.11999654 0. ] [ 0. 0. 21.11999654]] Unrelaxed Cell Vector: [21.11999654172, 0.0, 21.11999654172, 0.0, 0.0, 21.11999654172] Unrelaxed Cell Energy: -3844.79999858 Energy of Unrelaxed Cell With Vacancy: -3844.79999858 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:02:37 -3838.736051 0.1112 FIRE: 1 05:02:37 -3838.738019 0.1013 FIRE: 2 05:02:37 -3838.741262 0.0822 FIRE: 3 05:02:37 -3838.744664 0.0556 FIRE: 4 05:02:37 -3838.747139 0.0241 FIRE: 5 05:02:37 -3838.748147 0.0195 FIRE: 6 05:02:37 -3838.748018 0.0332 FIRE: 7 05:02:37 -3838.748107 0.0320 FIRE: 8 05:02:37 -3838.748273 0.0298 FIRE: 9 05:02:37 -3838.748496 0.0265 FIRE: 10 05:02:37 -3838.748750 0.0224 FIRE: 11 05:02:37 -3838.749005 0.0179 FIRE: 12 05:02:37 -3838.749233 0.0130 FIRE: 13 05:02:37 -3838.749412 0.0078 FIRE: 14 05:02:37 -3838.749539 0.0053 FIRE: 15 05:02:37 -3838.749599 0.0067 FIRE: 16 05:02:37 -3838.749605 0.0123 FIRE: 17 05:02:37 -3838.749611 0.0122 FIRE: 18 05:02:37 -3838.749621 0.0119 FIRE: 19 05:02:37 -3838.749636 0.0114 FIRE: 20 05:02:37 -3838.749655 0.0108 FIRE: 21 05:02:37 -3838.749677 0.0100 FIRE: 22 05:02:37 -3838.749701 0.0091 FIRE: 23 05:02:37 -3838.749726 0.0082 FIRE: 24 05:02:37 -3838.749753 0.0070 FIRE: 25 05:02:37 -3838.749782 0.0056 FIRE: 26 05:02:37 -3838.749811 0.0039 FIRE: 27 05:02:37 -3838.749838 0.0026 FIRE: 28 05:02:37 -3838.749863 0.0027 FIRE: 29 05:02:37 -3838.749886 0.0034 FIRE: 30 05:02:37 -3838.749910 0.0040 FIRE: 31 05:02:37 -3838.749940 0.0045 FIRE: 32 05:02:37 -3838.749976 0.0044 FIRE: 33 05:02:37 -3838.750018 0.0035 FIRE: 34 05:02:37 -3838.750058 0.0021 FIRE: 35 05:02:37 -3838.750084 0.0012 FIRE: 36 05:02:37 -3838.750094 0.0021 FIRE: 37 05:02:37 -3838.750095 0.0020 FIRE: 38 05:02:37 -3838.750097 0.0018 FIRE: 39 05:02:37 -3838.750100 0.0016 FIRE: 40 05:02:38 -3838.750103 0.0012 FIRE: 41 05:02:38 -3838.750105 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599534 Iterations: 242 Function evaluations: 476 Current VFE: 1.59953443457 Energy of Supercell: -3844.79999858 Unrelaxed Cell Volume: 9420.66430026 Current Relaxed Cell Volume: 9418.21881473 Current Relaxation Volume: 2.44548552759 Current Cell: [[ 2.11181683e+01 0.00000000e+00 0.00000000e+00] [ 1.32319683e-05 2.11181672e+01 0.00000000e+00] [ 1.88455611e-05 -2.60099043e-07 2.11181712e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:02:57 -3838.750464 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.599534 Iterations: 186 Function evaluations: 390 Step Time Energy fmax FIRE: 0 05:03:11 -3838.750464 0.0009 FIRE: 1 05:03:11 -3838.750465 0.0007 FIRE: 2 05:03:11 -3838.750466 0.0005 FIRE: 3 05:03:11 -3838.750468 0.0004 FIRE: 4 05:03:11 -3838.750470 0.0004 FIRE: 5 05:03:11 -3838.750471 0.0005 FIRE: 6 05:03:11 -3838.750472 0.0006 FIRE: 7 05:03:11 -3838.750474 0.0006 FIRE: 8 05:03:11 -3838.750475 0.0004 FIRE: 9 05:03:11 -3838.750476 0.0002 FIRE: 10 05:03:11 -3838.750476 0.0004 FIRE: 11 05:03:11 -3838.750476 0.0004 FIRE: 12 05:03:12 -3838.750477 0.0004 FIRE: 13 05:03:12 -3838.750477 0.0003 FIRE: 14 05:03:12 -3838.750477 0.0002 FIRE: 15 05:03:12 -3838.750477 0.0002 FIRE: 16 05:03:12 -3838.750477 0.0001 FIRE: 17 05:03:12 -3838.750477 0.0002 FIRE: 18 05:03:12 -3838.750477 0.0002 FIRE: 19 05:03:12 -3838.750477 0.0002 Optimization terminated successfully. Current function value: 1.599521 Iterations: 215 Function evaluations: 483 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.59952130405 Vacancy Formation Energy (unrelaxed): 1.61394727493 Unrelaxed Cell Volume: 9420.66430026 Relaxed Cell Volume: 9418.21881473 Relaxation Volume: 2.44548552759 Relaxed Cell Vector: [21.118169039807118, 1.1714707547102262e-06, 21.1181696767369, 2.5722833503096734e-06, -5.470090609207012e-07, 21.118168303324794] Unrelaxed Cell Vector: [21.11999654172, 0.0, 21.11999654172, 0.0, 0.0, 21.11999654172] Relaxed Cell: [[ 2.11181690e+01 0.00000000e+00 0.00000000e+00] [ 1.17147075e-06 2.11181697e+01 0.00000000e+00] [ 2.57228335e-06 -5.47009061e-07 2.11181683e+01]] Unrelaxed Cell: [[21.11999654 0. 0. ] [ 0. 21.11999654 0. ] [ 0. 0. 21.11999654]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6139472749050583, 1.6139472749591732, 1.6139472749337074] Formation Energy By Size: [1.5990946019908279, 1.5993779620766873, 1.5995213040523595] Relaxation Volume By Size: [2.4470980901196526, 2.445956360202217, 2.4454855275907903] [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: [1.61394727 1.61394727] Fitting Results: (array([ 1.61394728e+00, -7.09702383e-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: [1.5990946 1.59937796] Fitting Results: (array([ 1.59967526, -0.03716198]), 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: [2.44709809 2.44595636] Fitting Results: (array([2.44475848, 0.14973507]), 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: [1.61394727 1.61394727] Fitting Results: (array([1.61394727e+00, 7.55574041e-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: [1.59937796 1.5995213 ] Fitting Results: (array([ 1.5997182 , -0.04253004]), 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: [2.44595636 2.44548553] Fitting Results: (array([2.44483878, 0.13969759]), 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: [1.61394727 1.61394727 1.61394727] Fitting Results: (array([ 1.61394727e+00, -3.37086744e-09]), array([7.44761236e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59969415, -0.03852706]), array([9.99554725e-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: [2.44709809 2.44595636 2.44548553] Fitting Results: (array([2.4447938 , 0.14718256]), array([3.49479569e-10]), 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: [1.61394727 1.61394727 1.61394727] Fitting Results: (array([ 1.61394727e+00, 7.11061388e-08, -2.58558001e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.5997529 , -0.06581163, 0.09472241]), 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: [2.44709809 2.44595636 2.44548553] Fitting Results: (array([2.44490366, 0.09616443, 0.17711704]), 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: [1.61394727 1.61394727 1.61394727] Fitting Results: (array([ 1.61394727e+00, 3.59384994e-08, -4.99794217e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59974279, -0.052928 , 0.183099 ]), 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: [2.44709809 2.44595636 2.44548553] Fitting Results: (array([2.44488476, 0.12025491, 0.34236833]), 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: [1.61394727 1.61394727 1.61394727] Fitting Results: (array([ 1.61394727e+00, 2.43865424e-08, -1.33263926e-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: [1.5990946 1.59937796 1.5995213 ] Fitting Results: (array([ 1.59973628, -0.04869596, 0.48821077]), 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: [2.44709809 2.44595636 2.44548553] Fitting Results: (array([2.44487259, 0.12816822, 0.91288268]), 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([1.6139472750159485, 1.6139472748987276]) list([1.6139472749643935]) list([1.6139472748040176]) list([1.6139472748316002]) list([1.6139472748493693])] Formation Energy Fits By Size: [list([1.5996752579044728, 1.599718202370591]) list([1.599694145353705]) list([1.5997528992240098]) list([1.599742794422449]) list([1.5997362842510603])] Relaxation Volume Fits By Size: [list([2.444758479633103, 2.444838779498171]) list([2.4447937963982636]) list([2.444903657534848]) list([2.4448847630351547]) list([2.4448725899676718])] [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" 1.6139472748987276 "source-unit" "eV" "source-std-uncert-value" 1.3130516891010813e-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" 3.51999942362 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999942362 "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" 4.449999998348872 "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" 3.51999942362 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51999942362 "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" 1.599718202370591 "source-unit" "eV" "source-std-uncert-value" 3.709827638832247e-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" 3.51999942362 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999942362 "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" 4.449999998348872 "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" 3.51999942362 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.51999942362 "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" 2.444838779498171 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00017054605786991184 } "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" 3.51999942362 "source-unit" "angstrom" } "host-b" { "source-value" 3.51999942362 "source-unit" "angstrom" } "host-c" { "source-value" 3.51999942362 "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" ] } } ]