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_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_001 [3.5199998989701267] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0799996 0. 0. ] [ 0. 14.0799996 0. ] [ 0. 0. 14.0799996]] Unrelaxed Cell Vector: [14.079999595880507, 0.0, 14.079999595880507, 0.0, 0.0, 14.079999595880507] Unrelaxed Cell Energy: -1139.2000009157573 Energy of Unrelaxed Cell With Vacancy: -1139.2000009157573 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:39 -1133.099645 0.149136 FIRE: 1 17:23:39 -1133.102644 0.133216 FIRE: 2 17:23:39 -1133.107413 0.103346 FIRE: 3 17:23:39 -1133.112100 0.063341 FIRE: 4 17:23:39 -1133.115147 0.029469 FIRE: 5 17:23:39 -1133.116112 0.028577 FIRE: 6 17:23:39 -1133.116209 0.027740 FIRE: 7 17:23:39 -1133.116392 0.026098 FIRE: 8 17:23:39 -1133.116635 0.023713 FIRE: 9 17:23:39 -1133.116910 0.020682 FIRE: 10 17:23:39 -1133.117183 0.017131 FIRE: 11 17:23:39 -1133.117427 0.013222 FIRE: 12 17:23:39 -1133.117624 0.009164 FIRE: 13 17:23:39 -1133.117779 0.009073 FIRE: 14 17:23:39 -1133.117889 0.013620 FIRE: 15 17:23:39 -1133.117973 0.016707 FIRE: 16 17:23:39 -1133.118057 0.017633 FIRE: 17 17:23:39 -1133.118155 0.015852 FIRE: 18 17:23:39 -1133.118247 0.011079 FIRE: 19 17:23:39 -1133.118284 0.005039 FIRE: 20 17:23:39 -1133.118289 0.004923 FIRE: 21 17:23:39 -1133.118299 0.004694 FIRE: 22 17:23:39 -1133.118312 0.004358 FIRE: 23 17:23:39 -1133.118327 0.003923 FIRE: 24 17:23:39 -1133.118343 0.003402 FIRE: 25 17:23:39 -1133.118358 0.002808 FIRE: 26 17:23:39 -1133.118372 0.002160 FIRE: 27 17:23:39 -1133.118384 0.001542 FIRE: 28 17:23:39 -1133.118393 0.001334 FIRE: 29 17:23:39 -1133.118397 0.001967 FIRE: 30 17:23:39 -1133.118396 0.002423 FIRE: 31 17:23:39 -1133.118396 0.002389 FIRE: 32 17:23:39 -1133.118397 0.002321 FIRE: 33 17:23:39 -1133.118397 0.002220 FIRE: 34 17:23:39 -1133.118398 0.002088 FIRE: 35 17:23:39 -1133.118399 0.001926 FIRE: 36 17:23:39 -1133.118400 0.001736 FIRE: 37 17:23:39 -1133.118401 0.001523 FIRE: 38 17:23:39 -1133.118402 0.001261 FIRE: 39 17:23:39 -1133.118403 0.000948 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631213 Iterations: 244 Function evaluations: 473 Current VFE: 1.6312130450844506 Energy of Supercell: -1139.2000009157573 Unrelaxed Cell Volume: 2791.309071654301 Current Relaxed Cell Volume: 2789.925824047378 Current Relaxation Volume: 1.3832476069233053 Current Cell: [[ 1.40776732e+01 0.00000000e+00 0.00000000e+00] [-4.94296953e-07 1.40776734e+01 0.00000000e+00] [ 4.16768610e-06 6.06567266e-06 1.40776736e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:41 -1133.118788 0.000824 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631213 Iterations: 124 Function evaluations: 287 Step Time Energy fmax FIRE: 0 17:23:42 -1133.118788 0.000824 FIRE: 1 17:23:42 -1133.118788 0.000761 FIRE: 2 17:23:42 -1133.118788 0.000638 FIRE: 3 17:23:42 -1133.118789 0.000467 FIRE: 4 17:23:42 -1133.118789 0.000261 FIRE: 5 17:23:42 -1133.118789 0.000176 FIRE: 6 17:23:42 -1133.118789 0.000242 FIRE: 7 17:23:42 -1133.118789 0.000236 FIRE: 8 17:23:42 -1133.118789 0.000223 FIRE: 9 17:23:42 -1133.118789 0.000205 FIRE: 10 17:23:42 -1133.118789 0.000181 FIRE: 11 17:23:42 -1133.118789 0.000153 FIRE: 12 17:23:42 -1133.118789 0.000121 FIRE: 13 17:23:42 -1133.118789 0.000086 FIRE: 14 17:23:42 -1133.118789 0.000046 FIRE: 15 17:23:42 -1133.118789 0.000044 FIRE: 16 17:23:42 -1133.118789 0.000043 FIRE: 17 17:23:42 -1133.118789 0.000043 FIRE: 18 17:23:42 -1133.118789 0.000041 FIRE: 19 17:23:42 -1133.118789 0.000040 FIRE: 20 17:23:42 -1133.118789 0.000038 Optimization terminated successfully. Current function value: 1.631212 Iterations: 184 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6312118427570113 Vacancy Formation Energy (unrelaxed): 1.6503560555227068 Unrelaxed Cell Volume: 2791.309071654301 Relaxed Cell Volume: 2789.925824047378 Relaxation Volume: 1.3832476069233053 Relaxed Cell Vector: [14.077673503722451, -5.067438169865979e-07, 14.077674206814805, 4.160715814378025e-06, 6.052495193399195e-06, 14.077672616157653] Unrelaxed Cell Vector: [14.079999595880507, 0.0, 14.079999595880507, 0.0, 0.0, 14.079999595880507] Relaxed Cell: [[ 1.40776735e+01 0.00000000e+00 0.00000000e+00] [-5.06743817e-07 1.40776742e+01 0.00000000e+00] [ 4.16071581e-06 6.05249519e-06 1.40776726e+01]] Unrelaxed Cell: [[14.0799996 0. 0. ] [ 0. 14.0799996 0. ] [ 0. 0. 14.0799996]] Supercell Size: 5 Unrelaxed Cell: [[17.59999949 0. 0. ] [ 0. 17.59999949 0. ] [ 0. 0. 17.59999949]] Unrelaxed Cell Vector: [17.599999494850632, 0.0, 17.599999494850632, 0.0, 0.0, 17.599999494850632] Unrelaxed Cell Energy: -2225.0000017877624 Energy of Unrelaxed Cell With Vacancy: -2225.0000017877624 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:43 -2218.899646 0.149136 FIRE: 1 17:23:43 -2218.902644 0.133216 FIRE: 2 17:23:43 -2218.907413 0.103346 FIRE: 3 17:23:43 -2218.912101 0.063341 FIRE: 4 17:23:43 -2218.915148 0.029470 FIRE: 5 17:23:43 -2218.916114 0.028585 FIRE: 6 17:23:43 -2218.916211 0.027748 FIRE: 7 17:23:43 -2218.916393 0.026107 FIRE: 8 17:23:43 -2218.916637 0.023726 FIRE: 9 17:23:43 -2218.916911 0.020698 FIRE: 10 17:23:43 -2218.917185 0.017150 FIRE: 11 17:23:43 -2218.917429 0.013243 FIRE: 12 17:23:43 -2218.917625 0.009189 FIRE: 13 17:23:43 -2218.917781 0.009074 FIRE: 14 17:23:43 -2218.917893 0.013625 FIRE: 15 17:23:43 -2218.917981 0.016729 FIRE: 16 17:23:43 -2218.918076 0.017696 FIRE: 17 17:23:43 -2218.918196 0.015991 FIRE: 18 17:23:43 -2218.918329 0.011333 FIRE: 19 17:23:43 -2218.918427 0.003971 FIRE: 20 17:23:43 -2218.918437 0.004744 FIRE: 21 17:23:43 -2218.918444 0.004572 FIRE: 22 17:23:43 -2218.918457 0.004239 FIRE: 23 17:23:43 -2218.918474 0.003761 FIRE: 24 17:23:43 -2218.918493 0.003165 FIRE: 25 17:23:43 -2218.918512 0.002489 FIRE: 26 17:23:43 -2218.918528 0.001954 FIRE: 27 17:23:43 -2218.918542 0.002116 FIRE: 28 17:23:43 -2218.918553 0.002150 FIRE: 29 17:23:43 -2218.918562 0.002239 FIRE: 30 17:23:43 -2218.918569 0.002148 FIRE: 31 17:23:43 -2218.918575 0.001637 FIRE: 32 17:23:43 -2218.918577 0.001421 FIRE: 33 17:23:43 -2218.918577 0.001400 FIRE: 34 17:23:43 -2218.918578 0.001359 FIRE: 35 17:23:43 -2218.918579 0.001297 FIRE: 36 17:23:43 -2218.918580 0.001217 FIRE: 37 17:23:43 -2218.918581 0.001119 FIRE: 38 17:23:43 -2218.918582 0.001004 FIRE: 39 17:23:43 -2218.918583 0.000875 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631223 Iterations: 393 Function evaluations: 694 Current VFE: 1.6312226456257122 Energy of Supercell: -2225.0000017877624 Unrelaxed Cell Volume: 5451.775530574806 Current Relaxed Cell Volume: 5450.396014640121 Current Relaxation Volume: 1.3795159346846049 Current Cell: [[ 1.75985164e+01 0.00000000e+00 0.00000000e+00] [ 5.68127279e-08 1.75985139e+01 0.00000000e+00] [ 4.89046639e-07 -1.28118285e-07 1.75985143e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:47 -2218.918779 0.000876 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631223 Iterations: 118 Function evaluations: 294 Step Time Energy fmax FIRE: 0 17:23:49 -2218.918779 0.000876 FIRE: 1 17:23:49 -2218.918780 0.000813 FIRE: 2 17:23:49 -2218.918780 0.000693 FIRE: 3 17:23:49 -2218.918781 0.000527 FIRE: 4 17:23:49 -2218.918782 0.000375 FIRE: 5 17:23:49 -2218.918783 0.000316 FIRE: 6 17:23:49 -2218.918783 0.000265 FIRE: 7 17:23:49 -2218.918783 0.000188 FIRE: 8 17:23:49 -2218.918783 0.000230 FIRE: 9 17:23:49 -2218.918783 0.000223 FIRE: 10 17:23:49 -2218.918783 0.000209 FIRE: 11 17:23:49 -2218.918783 0.000189 FIRE: 12 17:23:49 -2218.918783 0.000164 FIRE: 13 17:23:49 -2218.918783 0.000139 FIRE: 14 17:23:49 -2218.918784 0.000115 FIRE: 15 17:23:49 -2218.918784 0.000097 FIRE: 16 17:23:49 -2218.918784 0.000094 FIRE: 17 17:23:49 -2218.918784 0.000098 FIRE: 18 17:23:49 -2218.918784 0.000091 FIRE: 19 17:23:49 -2218.918784 0.000072 FIRE: 20 17:23:49 -2218.918784 0.000077 Optimization terminated successfully. Current function value: 1.631218 Iterations: 174 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.6312180159693526 Vacancy Formation Energy (unrelaxed): 1.650356055519751 Unrelaxed Cell Volume: 5451.775530574806 Relaxed Cell Volume: 5450.396014640121 Relaxation Volume: 1.3795159346846049 Relaxed Cell Vector: [17.598511162784572, 5.760101256277078e-08, 17.598512909202846, 4.83195963889121e-07, -1.3079923588318348e-07, 17.598511632057768] Unrelaxed Cell Vector: [17.599999494850632, 0.0, 17.599999494850632, 0.0, 0.0, 17.599999494850632] Relaxed Cell: [[ 1.75985112e+01 0.00000000e+00 0.00000000e+00] [ 5.76010126e-08 1.75985129e+01 0.00000000e+00] [ 4.83195964e-07 -1.30799236e-07 1.75985116e+01]] Unrelaxed Cell: [[17.59999949 0. 0. ] [ 0. 17.59999949 0. ] [ 0. 0. 17.59999949]] Supercell Size: 6 Unrelaxed Cell: [[21.11999939 0. 0. ] [ 0. 21.11999939 0. ] [ 0. 0. 21.11999939]] Unrelaxed Cell Vector: [21.11999939382076, 0.0, 21.11999939382076, 0.0, 0.0, 21.11999939382076] Unrelaxed Cell Energy: -3844.800003087456 Energy of Unrelaxed Cell With Vacancy: -3844.800003087456 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:51 -3838.699647 0.149136 FIRE: 1 17:23:51 -3838.702646 0.133216 FIRE: 2 17:23:51 -3838.707415 0.103346 FIRE: 3 17:23:51 -3838.712102 0.063341 FIRE: 4 17:23:51 -3838.715149 0.029470 FIRE: 5 17:23:51 -3838.716115 0.028585 FIRE: 6 17:23:51 -3838.716212 0.027748 FIRE: 7 17:23:51 -3838.716395 0.026107 FIRE: 8 17:23:51 -3838.716638 0.023726 FIRE: 9 17:23:51 -3838.716913 0.020698 FIRE: 10 17:23:51 -3838.717186 0.017149 FIRE: 11 17:23:51 -3838.717431 0.013243 FIRE: 12 17:23:51 -3838.717627 0.009188 FIRE: 13 17:23:51 -3838.717782 0.009074 FIRE: 14 17:23:51 -3838.717894 0.013625 FIRE: 15 17:23:51 -3838.717983 0.016729 FIRE: 16 17:23:51 -3838.718078 0.017697 FIRE: 17 17:23:51 -3838.718198 0.015992 FIRE: 18 17:23:51 -3838.718332 0.011336 FIRE: 19 17:23:51 -3838.718432 0.003972 FIRE: 20 17:23:51 -3838.718448 0.004717 FIRE: 21 17:23:51 -3838.718456 0.004547 FIRE: 22 17:23:51 -3838.718470 0.004215 FIRE: 23 17:23:51 -3838.718490 0.003740 FIRE: 24 17:23:51 -3838.718511 0.003149 FIRE: 25 17:23:51 -3838.718533 0.002479 FIRE: 26 17:23:51 -3838.718554 0.001946 FIRE: 27 17:23:51 -3838.718571 0.002104 FIRE: 28 17:23:51 -3838.718587 0.002139 FIRE: 29 17:23:51 -3838.718601 0.002235 FIRE: 30 17:23:51 -3838.718614 0.002145 FIRE: 31 17:23:51 -3838.718625 0.001619 FIRE: 32 17:23:51 -3838.718633 0.001425 FIRE: 33 17:23:51 -3838.718635 0.001374 FIRE: 34 17:23:51 -3838.718635 0.001354 FIRE: 35 17:23:51 -3838.718636 0.001315 FIRE: 36 17:23:51 -3838.718637 0.001257 FIRE: 37 17:23:51 -3838.718639 0.001183 FIRE: 38 17:23:51 -3838.718641 0.001093 FIRE: 39 17:23:51 -3838.718642 0.000990 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631247 Iterations: 272 Function evaluations: 525 Current VFE: 1.6312474418496095 Energy of Supercell: -3844.800003087456 Unrelaxed Cell Volume: 9420.668116833273 Current Relaxed Cell Volume: 9419.290292367787 Current Relaxation Volume: 1.3778244654859009 Current Cell: [[ 2.11189694e+01 0.00000000e+00 0.00000000e+00] [-3.43180640e-07 2.11189692e+01 0.00000000e+00] [ 9.79889851e-07 1.55982724e-07 2.11189705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:23:55 -3838.718756 0.000981 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.631247 Iterations: 104 Function evaluations: 271 Step Time Energy fmax FIRE: 0 17:23:57 -3838.718756 0.000981 FIRE: 1 17:23:57 -3838.718757 0.000941 FIRE: 2 17:23:57 -3838.718758 0.000862 FIRE: 3 17:23:57 -3838.718760 0.000746 FIRE: 4 17:23:57 -3838.718763 0.000596 FIRE: 5 17:23:57 -3838.718765 0.000419 FIRE: 6 17:23:57 -3838.718766 0.000273 FIRE: 7 17:23:57 -3838.718767 0.000298 FIRE: 8 17:23:57 -3838.718768 0.000309 FIRE: 9 17:23:57 -3838.718769 0.000304 FIRE: 10 17:23:57 -3838.718770 0.000378 FIRE: 11 17:23:57 -3838.718771 0.000440 FIRE: 12 17:23:57 -3838.718771 0.000404 FIRE: 13 17:23:57 -3838.718771 0.000385 FIRE: 14 17:23:57 -3838.718771 0.000348 FIRE: 15 17:23:57 -3838.718771 0.000294 FIRE: 16 17:23:57 -3838.718771 0.000228 FIRE: 17 17:23:57 -3838.718771 0.000154 FIRE: 18 17:23:57 -3838.718772 0.000094 FIRE: 19 17:23:57 -3838.718772 0.000092 FIRE: 20 17:23:57 -3838.718772 0.000081 Optimization terminated successfully. Current function value: 1.631231 Iterations: 167 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.631231482188923 Vacancy Formation Energy (unrelaxed): 1.650356055512475 Unrelaxed Cell Volume: 9420.668116833273 Relaxed Cell Volume: 9419.290292367787 Relaxation Volume: 1.3778244654859009 Relaxed Cell Vector: [21.118966842948588, -3.5282828119712545e-07, 21.11896477494558, 9.863868379057696e-07, 1.606069982774339e-07, 21.11896679946063] Unrelaxed Cell Vector: [21.11999939382076, 0.0, 21.11999939382076, 0.0, 0.0, 21.11999939382076] Relaxed Cell: [[ 2.11189668e+01 0.00000000e+00 0.00000000e+00] [-3.52828281e-07 2.11189648e+01 0.00000000e+00] [ 9.86386838e-07 1.60606998e-07 2.11189668e+01]] Unrelaxed Cell: [[21.11999939 0. 0. ] [ 0. 21.11999939 0. ] [ 0. 0. 21.11999939]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6503560555227068, 1.650356055519751, 1.650356055512475] Formation Energy By Size: [1.6312118427570113, 1.6312180159693526, 1.631231482188923] Relaxation Volume By Size: [1.3832476069233053, 1.3795159346846049, 1.3778244654859009] [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: [1.65035606 1.65035606] Fitting Results: (array([1.65035606e+00, 3.87694428e-10]), 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: [1.63121184 1.63121802] Fitting Results: (array([ 1.63122449e+00, -8.09601619e-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: [1.38324761 1.37951593] Fitting Results: (array([1.37560074, 0.48939964]), 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: [1.65035606 1.65035606] Fitting Results: (array([1.65035606e+00, 2.15875636e-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: [1.63121802 1.63123148] Fitting Results: (array([ 1.63124998, -0.00399547]), 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: [1.37951593 1.37782447] Fitting Results: (array([1.37550102, 0.50186449]), 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: [1.65035606 1.65035606 1.65035606] Fitting Results: (array([1.65035606e+00, 8.38090390e-10]), array([1.08806921e-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: [1.63121184 1.63121802 1.63123148] Fitting Results: (array([ 1.63123570e+00, -1.61976181e-03]), array([3.52069391e-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: [1.38324761 1.37951593 1.37782447] Fitting Results: (array([1.37555688, 0.49256942]), array([5.38947206e-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: [1.65035606 1.65035606 1.65035606] Fitting Results: (array([ 1.65035606e+00, 9.84015113e-09, -3.12519924e-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: [1.63121184 1.63121802 1.63123148] Fitting Results: (array([ 1.63127057, -0.01781278, 0.05621647]), 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: [1.38324761 1.37951593 1.37782447] Fitting Results: (array([ 1.37542045, 0.55592528, -0.21994929]), 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: [1.65035606 1.65035606 1.65035606] Fitting Results: (array([ 1.65035606e+00, 5.58942677e-09, -6.04102947e-08]), 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: [1.63121184 1.63121802 1.63123148] Fitting Results: (array([ 1.63126457, -0.01016652, 0.10866679]), 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: [1.38324761 1.37951593 1.37782447] Fitting Results: (array([ 1.37544392, 0.52600899, -0.42516334]), 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: [1.65035606 1.65035606 1.65035606] Fitting Results: (array([ 1.65035606e+00, 4.19313782e-09, -1.61076554e-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: [1.63121184 1.63121802 1.63123148] Fitting Results: (array([ 1.63126071, -0.00765486, 0.2897465 ]), 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: [1.38324761 1.37951593 1.37782447] Fitting Results: (array([ 1.37545903, 0.51618201, -1.13364527]), 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: [[1.6503560555166485, 1.650356055502481], [1.650356055510418], [1.6503560554910337], [1.650356055494368], [1.6503560554965144]] Formation Energy Fits By Size: [[1.6312244927823, 1.631249979743279], [1.6312357022284774], [1.6312705718574463], [1.6312645747941144], [1.6312607110952686]] Relaxation Volume Fits By Size: [[1.3756007375817056, 1.3755010187843846], [1.3755568801562421], [1.3754204512792643], [1.3754439150395565], [1.3754590319223539]] [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" 1.650356055502481 "source-unit" "eV" "source-std-uncert-value" 1.5959660686352904e-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" 3.5199998989701267 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998989701267 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998989701267 "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" 4.450000003577441 "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" 3.5199998989701267 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199998989701267 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199998989701267 "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" 1.631249979743279 "source-unit" "eV" "source-std-uncert-value" 2.605275292758814e-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" 3.5199998989701267 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998989701267 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998989701267 "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" 4.450000003577441 "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" 3.5199998989701267 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199998989701267 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199998989701267 "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" 1.3755010187843846 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004771911467886595 } "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" 3.5199998989701267 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199998989701267 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199998989701267 "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" ] } } ]