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: Pb fcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Pb__MO_534638645497_001 [4.95655795187] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.82623181 0. 0. ] [ 0. 19.82623181 0. ] [ 0. 0. 19.82623181]] Unrelaxed Cell Vector: [19.82623180748, 0.0, 19.82623180748, 0.0, 0.0, 19.82623180748] Unrelaxed Cell Energy: -491.108008223 Energy of Unrelaxed Cell With Vacancy: -491.108008223 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:19 -487.271227 0.2258 FIRE: 1 22:26:19 -487.278032 0.2143 FIRE: 2 22:26:19 -487.290209 0.1920 FIRE: 3 22:26:19 -487.305244 0.1602 FIRE: 4 22:26:19 -487.320161 0.1207 FIRE: 5 22:26:19 -487.332264 0.0761 FIRE: 6 22:26:19 -487.339864 0.0380 FIRE: 7 22:26:19 -487.342877 0.0414 FIRE: 8 22:26:19 -487.342619 0.0508 FIRE: 9 22:26:19 -487.342894 0.0496 FIRE: 10 22:26:19 -487.343423 0.0473 FIRE: 11 22:26:19 -487.344163 0.0439 FIRE: 12 22:26:19 -487.345059 0.0394 FIRE: 13 22:26:19 -487.346043 0.0341 FIRE: 14 22:26:19 -487.347040 0.0279 FIRE: 15 22:26:19 -487.347981 0.0215 FIRE: 16 22:26:19 -487.348881 0.0168 FIRE: 17 22:26:19 -487.349633 0.0114 FIRE: 18 22:26:19 -487.350133 0.0102 FIRE: 19 22:26:19 -487.350341 0.0156 FIRE: 20 22:26:19 -487.350332 0.0235 FIRE: 21 22:26:19 -487.350357 0.0232 FIRE: 22 22:26:19 -487.350405 0.0227 FIRE: 23 22:26:19 -487.350474 0.0219 FIRE: 24 22:26:19 -487.350561 0.0208 FIRE: 25 22:26:19 -487.350660 0.0195 FIRE: 26 22:26:19 -487.350769 0.0179 FIRE: 27 22:26:19 -487.350880 0.0162 FIRE: 28 22:26:20 -487.351001 0.0141 FIRE: 29 22:26:20 -487.351125 0.0116 FIRE: 30 22:26:20 -487.351243 0.0087 FIRE: 31 22:26:20 -487.351343 0.0054 FIRE: 32 22:26:20 -487.351420 0.0049 FIRE: 33 22:26:20 -487.351473 0.0062 FIRE: 34 22:26:20 -487.351517 0.0071 FIRE: 35 22:26:20 -487.351568 0.0073 FIRE: 36 22:26:20 -487.351642 0.0074 FIRE: 37 22:26:20 -487.351737 0.0070 FIRE: 38 22:26:20 -487.351828 0.0053 FIRE: 39 22:26:20 -487.351868 0.0022 FIRE: 40 22:26:20 -487.351869 0.0021 FIRE: 41 22:26:20 -487.351871 0.0021 FIRE: 42 22:26:20 -487.351875 0.0019 FIRE: 43 22:26:20 -487.351879 0.0018 FIRE: 44 22:26:20 -487.351883 0.0016 FIRE: 45 22:26:20 -487.351888 0.0014 FIRE: 46 22:26:20 -487.351891 0.0011 FIRE: 47 22:26:20 -487.351895 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837561 Iterations: 323 Function evaluations: 594 Current VFE: 1.83756081491 Energy of Supercell: -491.108008223 Unrelaxed Cell Volume: 7793.28464506 Current Relaxed Cell Volume: 7790.20359857 Current Relaxation Volume: 3.08104649234 Current Cell: [[ 1.98236188e+01 0.00000000e+00 0.00000000e+00] [-2.51232102e-07 1.98236183e+01 0.00000000e+00] [-3.97432792e-06 1.31722416e-05 1.98236190e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:32 -487.352057 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837561 Iterations: 167 Function evaluations: 364 Step Time Energy fmax FIRE: 0 22:26:41 -487.352057 0.0010 FIRE: 1 22:26:41 -487.352057 0.0009 FIRE: 2 22:26:41 -487.352058 0.0009 FIRE: 3 22:26:41 -487.352059 0.0008 FIRE: 4 22:26:41 -487.352061 0.0008 FIRE: 5 22:26:41 -487.352062 0.0007 FIRE: 6 22:26:41 -487.352064 0.0006 FIRE: 7 22:26:41 -487.352065 0.0005 FIRE: 8 22:26:41 -487.352067 0.0004 FIRE: 9 22:26:41 -487.352068 0.0002 FIRE: 10 22:26:41 -487.352069 0.0002 FIRE: 11 22:26:41 -487.352069 0.0002 FIRE: 12 22:26:41 -487.352069 0.0002 FIRE: 13 22:26:41 -487.352069 0.0002 FIRE: 14 22:26:42 -487.352069 0.0002 FIRE: 15 22:26:42 -487.352069 0.0002 FIRE: 16 22:26:42 -487.352069 0.0002 FIRE: 17 22:26:42 -487.352069 0.0001 FIRE: 18 22:26:42 -487.352069 0.0001 FIRE: 19 22:26:42 -487.352069 0.0001 Optimization terminated successfully. Current function value: 1.837548 Iterations: 226 Function evaluations: 503 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.83754808219 Vacancy Formation Energy (unrelaxed): 1.91839065712 Unrelaxed Cell Volume: 7793.28464506 Relaxed Cell Volume: 7790.20359857 Relaxation Volume: 3.08104649234 Relaxed Cell Vector: [19.823621467089367, -3.169620007232931e-07, 19.823621975318133, -5.9950253210051e-06, 1.2089961773159227e-06, 19.823621471666335] Unrelaxed Cell Vector: [19.82623180748, 0.0, 19.82623180748, 0.0, 0.0, 19.82623180748] Relaxed Cell: [[ 1.98236215e+01 0.00000000e+00 0.00000000e+00] [-3.16962001e-07 1.98236220e+01 0.00000000e+00] [-5.99502532e-06 1.20899618e-06 1.98236215e+01]] Unrelaxed Cell: [[19.82623181 0. 0. ] [ 0. 19.82623181 0. ] [ 0. 0. 19.82623181]] Supercell Size: 5 Unrelaxed Cell: [[24.78278976 0. 0. ] [ 0. 24.78278976 0. ] [ 0. 0. 24.78278976]] Unrelaxed Cell Vector: [24.78278975935, 0.0, 24.78278975935, 0.0, 0.0, 24.78278975935] Unrelaxed Cell Energy: -959.195328561 Energy of Unrelaxed Cell With Vacancy: -959.195328561 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:55 -955.358547 0.2258 FIRE: 1 22:26:55 -955.365353 0.2143 FIRE: 2 22:26:55 -955.377529 0.1920 FIRE: 3 22:26:55 -955.392564 0.1602 FIRE: 4 22:26:55 -955.407480 0.1207 FIRE: 5 22:26:55 -955.419581 0.0761 FIRE: 6 22:26:55 -955.427176 0.0381 FIRE: 7 22:26:55 -955.430185 0.0414 FIRE: 8 22:26:55 -955.429932 0.0508 FIRE: 9 22:26:55 -955.430209 0.0496 FIRE: 10 22:26:55 -955.430739 0.0473 FIRE: 11 22:26:55 -955.431483 0.0439 FIRE: 12 22:26:55 -955.432384 0.0394 FIRE: 13 22:26:55 -955.433372 0.0341 FIRE: 14 22:26:55 -955.434374 0.0279 FIRE: 15 22:26:55 -955.435320 0.0216 FIRE: 16 22:26:55 -955.436223 0.0168 FIRE: 17 22:26:55 -955.436977 0.0114 FIRE: 18 22:26:55 -955.437475 0.0102 FIRE: 19 22:26:55 -955.437673 0.0157 FIRE: 20 22:26:55 -955.437686 0.0155 FIRE: 21 22:26:55 -955.437711 0.0153 FIRE: 22 22:26:55 -955.437749 0.0149 FIRE: 23 22:26:55 -955.437797 0.0143 FIRE: 24 22:26:55 -955.437854 0.0137 FIRE: 25 22:26:55 -955.437918 0.0129 FIRE: 26 22:26:55 -955.437989 0.0120 FIRE: 27 22:26:55 -955.438071 0.0109 FIRE: 28 22:26:55 -955.438164 0.0096 FIRE: 29 22:26:55 -955.438268 0.0081 FIRE: 30 22:26:55 -955.438379 0.0064 FIRE: 31 22:26:56 -955.438494 0.0052 FIRE: 32 22:26:56 -955.438613 0.0052 FIRE: 33 22:26:56 -955.438736 0.0057 FIRE: 34 22:26:56 -955.438866 0.0060 FIRE: 35 22:26:56 -955.439007 0.0058 FIRE: 36 22:26:56 -955.439157 0.0050 FIRE: 37 22:26:56 -955.439305 0.0035 FIRE: 38 22:26:56 -955.439425 0.0022 FIRE: 39 22:26:56 -955.439488 0.0017 FIRE: 40 22:26:56 -955.439494 0.0030 FIRE: 41 22:26:56 -955.439498 0.0029 FIRE: 42 22:26:56 -955.439504 0.0026 FIRE: 43 22:26:56 -955.439513 0.0024 FIRE: 44 22:26:56 -955.439523 0.0020 FIRE: 45 22:26:56 -955.439532 0.0016 FIRE: 46 22:26:56 -955.439541 0.0011 FIRE: 47 22:26:56 -955.439547 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837307 Iterations: 303 Function evaluations: 563 Current VFE: 1.8373069258 Energy of Supercell: -959.195328561 Unrelaxed Cell Volume: 15221.2590724 Current Relaxed Cell Volume: 15218.1710663 Current Relaxation Volume: 3.08800611679 Current Cell: [[2.47811162e+01 0.00000000e+00 0.00000000e+00] [7.49304041e-06 2.47811153e+01 0.00000000e+00] [4.88598775e-06 7.05507540e-06 2.47811096e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:20 -955.439631 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837307 Iterations: 125 Function evaluations: 304 Step Time Energy fmax FIRE: 0 22:27:34 -955.439631 0.0009 FIRE: 1 22:27:34 -955.439632 0.0009 FIRE: 2 22:27:34 -955.439634 0.0008 FIRE: 3 22:27:34 -955.439637 0.0008 FIRE: 4 22:27:34 -955.439640 0.0007 FIRE: 5 22:27:34 -955.439644 0.0006 FIRE: 6 22:27:34 -955.439648 0.0006 FIRE: 7 22:27:34 -955.439652 0.0005 FIRE: 8 22:27:34 -955.439657 0.0004 FIRE: 9 22:27:34 -955.439661 0.0003 FIRE: 10 22:27:34 -955.439664 0.0002 FIRE: 11 22:27:34 -955.439666 0.0003 FIRE: 12 22:27:34 -955.439668 0.0004 FIRE: 13 22:27:34 -955.439668 0.0004 FIRE: 14 22:27:34 -955.439668 0.0004 FIRE: 15 22:27:34 -955.439668 0.0004 FIRE: 16 22:27:34 -955.439669 0.0004 FIRE: 17 22:27:34 -955.439669 0.0003 FIRE: 18 22:27:34 -955.439669 0.0003 FIRE: 19 22:27:34 -955.439670 0.0003 Optimization terminated successfully. Current function value: 1.837268 Iterations: 199 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.83726789206 Vacancy Formation Energy (unrelaxed): 1.91839065712 Unrelaxed Cell Volume: 15221.2590724 Relaxed Cell Volume: 15218.1710663 Relaxation Volume: 3.08800611679 Relaxed Cell Vector: [24.7811186951898, 7.504155432587106e-06, 24.781118441973288, 4.99385622667313e-06, 6.971575836022718e-06, 24.7811178374041] Unrelaxed Cell Vector: [24.78278975935, 0.0, 24.78278975935, 0.0, 0.0, 24.78278975935] Relaxed Cell: [[2.47811187e+01 0.00000000e+00 0.00000000e+00] [7.50415543e-06 2.47811184e+01 0.00000000e+00] [4.99385623e-06 6.97157584e-06 2.47811178e+01]] Unrelaxed Cell: [[24.78278976 0. 0. ] [ 0. 24.78278976 0. ] [ 0. 0. 24.78278976]] Supercell Size: 6 Unrelaxed Cell: [[29.73934771 0. 0. ] [ 0. 29.73934771 0. ] [ 0. 0. 29.73934771]] Unrelaxed Cell Vector: [29.73934771122, 0.0, 29.73934771122, 0.0, 0.0, 29.73934771122] Unrelaxed Cell Energy: -1657.48952775 Energy of Unrelaxed Cell With Vacancy: -1657.48952775 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:54 -1653.652746 0.2258 FIRE: 1 22:27:55 -1653.659552 0.2143 FIRE: 2 22:27:55 -1653.671729 0.1920 FIRE: 3 22:27:55 -1653.686763 0.1602 FIRE: 4 22:27:55 -1653.701679 0.1207 FIRE: 5 22:27:55 -1653.713780 0.0761 FIRE: 6 22:27:55 -1653.721375 0.0381 FIRE: 7 22:27:55 -1653.724384 0.0414 FIRE: 8 22:27:55 -1653.724131 0.0508 FIRE: 9 22:27:55 -1653.724407 0.0496 FIRE: 10 22:27:55 -1653.724937 0.0473 FIRE: 11 22:27:55 -1653.725681 0.0439 FIRE: 12 22:27:55 -1653.726581 0.0394 FIRE: 13 22:27:55 -1653.727569 0.0341 FIRE: 14 22:27:55 -1653.728571 0.0279 FIRE: 15 22:27:55 -1653.729516 0.0216 FIRE: 16 22:27:55 -1653.730420 0.0168 FIRE: 17 22:27:55 -1653.731174 0.0114 FIRE: 18 22:27:55 -1653.731672 0.0102 FIRE: 19 22:27:55 -1653.731872 0.0157 FIRE: 20 22:27:55 -1653.731885 0.0155 FIRE: 21 22:27:55 -1653.731911 0.0153 FIRE: 22 22:27:56 -1653.731948 0.0149 FIRE: 23 22:27:56 -1653.731997 0.0143 FIRE: 24 22:27:56 -1653.732054 0.0137 FIRE: 25 22:27:56 -1653.732119 0.0129 FIRE: 26 22:27:56 -1653.732189 0.0120 FIRE: 27 22:27:56 -1653.732272 0.0109 FIRE: 28 22:27:56 -1653.732366 0.0096 FIRE: 29 22:27:56 -1653.732469 0.0081 FIRE: 30 22:27:56 -1653.732580 0.0064 FIRE: 31 22:27:56 -1653.732696 0.0052 FIRE: 32 22:27:56 -1653.732814 0.0053 FIRE: 33 22:27:56 -1653.732935 0.0057 FIRE: 34 22:27:56 -1653.733064 0.0060 FIRE: 35 22:27:56 -1653.733203 0.0058 FIRE: 36 22:27:56 -1653.733352 0.0050 FIRE: 37 22:27:56 -1653.733501 0.0035 FIRE: 38 22:27:56 -1653.733626 0.0018 FIRE: 39 22:27:56 -1653.733701 0.0014 FIRE: 40 22:27:56 -1653.733725 0.0030 FIRE: 41 22:27:56 -1653.733729 0.0029 FIRE: 42 22:27:56 -1653.733737 0.0027 FIRE: 43 22:27:56 -1653.733747 0.0024 FIRE: 44 22:27:57 -1653.733759 0.0020 FIRE: 45 22:27:57 -1653.733772 0.0016 FIRE: 46 22:27:57 -1653.733783 0.0011 FIRE: 47 22:27:57 -1653.733794 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837295 Iterations: 285 Function evaluations: 542 Current VFE: 1.83729525277 Energy of Supercell: -1657.48952775 Unrelaxed Cell Volume: 26302.3356771 Current Relaxed Cell Volume: 26299.2499768 Current Relaxation Volume: 3.08570024114 Current Cell: [[2.97381897e+01 0.00000000e+00 0.00000000e+00] [4.31588317e-05 2.97381828e+01 0.00000000e+00] [2.80643416e-05 4.97828376e-05 2.97381816e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:37 -1653.733842 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837295 Iterations: 213 Function evaluations: 437 Step Time Energy fmax FIRE: 0 22:29:07 -1653.733842 0.0009 FIRE: 1 22:29:07 -1653.733844 0.0009 FIRE: 2 22:29:07 -1653.733847 0.0008 FIRE: 3 22:29:08 -1653.733852 0.0008 FIRE: 4 22:29:08 -1653.733858 0.0008 FIRE: 5 22:29:08 -1653.733865 0.0008 FIRE: 6 22:29:08 -1653.733873 0.0007 FIRE: 7 22:29:08 -1653.733880 0.0007 FIRE: 8 22:29:08 -1653.733889 0.0006 FIRE: 9 22:29:08 -1653.733898 0.0005 FIRE: 10 22:29:08 -1653.733906 0.0004 FIRE: 11 22:29:08 -1653.733913 0.0003 FIRE: 12 22:29:08 -1653.733919 0.0005 FIRE: 13 22:29:08 -1653.733924 0.0005 FIRE: 14 22:29:08 -1653.733927 0.0005 FIRE: 15 22:29:08 -1653.733929 0.0004 FIRE: 16 22:29:08 -1653.733930 0.0003 FIRE: 17 22:29:08 -1653.733930 0.0003 FIRE: 18 22:29:08 -1653.733931 0.0003 FIRE: 19 22:29:08 -1653.733931 0.0003 Optimization terminated successfully. Current function value: 1.837205 Iterations: 315 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.83720520613 Vacancy Formation Energy (unrelaxed): 1.91839065712 Unrelaxed Cell Volume: 26302.3356771 Relaxed Cell Volume: 26299.2499768 Relaxation Volume: 3.08570024114 Relaxed Cell Vector: [29.738186965109662, 8.372686526402815e-07, 29.738184860146387, -1.1172281333993143e-07, -1.077952013251938e-06, 29.738183669562297] Unrelaxed Cell Vector: [29.73934771122, 0.0, 29.73934771122, 0.0, 0.0, 29.73934771122] Relaxed Cell: [[ 2.97381870e+01 0.00000000e+00 0.00000000e+00] [ 8.37268653e-07 2.97381849e+01 0.00000000e+00] [-1.11722813e-07 -1.07795201e-06 2.97381837e+01]] Unrelaxed Cell: [[29.73934771 0. 0. ] [ 0. 29.73934771 0. ] [ 0. 0. 29.73934771]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9183906571213356, 1.9183906571223588, 1.9183906571156513] Formation Energy By Size: [1.8375480821929386, 1.8372678920580938, 1.8372052061349677] Relaxation Volume By Size: [3.0810464923379186, 3.088006116793622, 3.0857002411394205] [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: [1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, -1.34173417e-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: [1.83754808 1.83726789] Fitting Results: (array([1.83697392, 0.03674625]), 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: [3.08104649 3.08800612] Fitting Results: (array([ 3.09530802, -0.91273763]), 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: [1.91839066 1.91839066] Fitting Results: (array([1.91839066e+00, 1.99011807e-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: [1.83726789 1.83720521] Fitting Results: (array([1.8371191 , 0.01859912]), 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: [3.08800612 3.08570024] Fitting Results: (array([3.08253283, 0.68416091]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([1.91839066e+00, 4.06030454e-10]), array([1.56535998e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([1.83703777, 0.03213147]), array([1.14232031e-09]), 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: [3.08104649 3.08800612 3.08570024] Fitting Results: (array([ 3.08968935, -0.50664963]), array([8.84558954e-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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 1.12034703e-08, -3.74849178e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.83723639, -0.06010605, 0.32021627]), 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: [3.08104649 3.08800612 3.08570024] Fitting Results: (array([ 3.07221115, 7.61000506, -28.17817369]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 6.10497761e-09, -7.24585781e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.83720223, -0.01655199, 0.61898004]), 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: [3.08104649 3.08800612 3.08570024] Fitting Results: (array([ 3.07521715, 3.77736463, -54.46858409]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 4.43021157e-09, -1.93201807e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.83718023, -0.00224524, 1.65043346]), 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: [3.08104649 3.08800612 3.08570024] Fitting Results: (array([ 3.0771538 , 2.518409 , -145.23372002]), 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([1.918390657123431, 1.918390657106438]) list([1.9183906571159572]) list([1.9183906570927078]) list([1.9183906570967064]) list([1.9183906570992817])] Formation Energy Fits By Size: [list([1.836973922080551, 1.8371190990977069]) list([1.8370377725318205]) list([1.8372363944360708]) list([1.8372022343898016]) list([1.8371802262628243])] Relaxation Volume Fits By Size: [list([3.0953080178618992, 3.082532829526507]) list([3.0896893493133613]) list([3.072211154182678]) list([3.0752171466820015]) list([3.0771538028589713])] [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" 1.918390657106438 "source-unit" "eV" "source-std-uncert-value" 9.004663888845348e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-b" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-c" { "source-value" 4.95655795187 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.9183906571206641 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.95655795187 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.95655795187 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.95655795187 "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" [ "Pb" ] } } { "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" 1.8371190990977069 "source-unit" "eV" "source-std-uncert-value" 0.0001478735729500421 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-b" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-c" { "source-value" 4.95655795187 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.9183906571206641 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.95655795187 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.95655795187 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.95655795187 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.082532829526507 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010397400008788575 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-b" { "source-value" 4.95655795187 "source-unit" "angstrom" } "host-c" { "source-value" 4.95655795187 "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" [ "Pb" ] } } ]