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: Pt fcc EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 [3.92183727026] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68734908 0. 0. ] [ 0. 15.68734908 0. ] [ 0. 0. 15.68734908]] Unrelaxed Cell Vector: [15.68734908104, 0.0, 15.68734908104, 0.0, 0.0, 15.68734908104] Unrelaxed Cell Energy: -1497.63424313 Energy of Unrelaxed Cell With Vacancy: -1497.63424313 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:12 -1490.739689 0.0889 FIRE: 1 22:28:12 -1490.742283 0.0851 FIRE: 2 22:28:12 -1490.746770 0.0774 FIRE: 3 22:28:13 -1490.751989 0.0659 FIRE: 4 22:28:13 -1490.756718 0.0506 FIRE: 5 22:28:13 -1490.760069 0.0317 FIRE: 6 22:28:13 -1490.761765 0.0324 FIRE: 7 22:28:13 -1490.762104 0.0410 FIRE: 8 22:28:13 -1490.762180 0.0399 FIRE: 9 22:28:13 -1490.762323 0.0379 FIRE: 10 22:28:13 -1490.762520 0.0349 FIRE: 11 22:28:13 -1490.762751 0.0311 FIRE: 12 22:28:13 -1490.762994 0.0265 FIRE: 13 22:28:13 -1490.763226 0.0213 FIRE: 14 22:28:13 -1490.763426 0.0156 FIRE: 15 22:28:13 -1490.763592 0.0091 FIRE: 16 22:28:13 -1490.763695 0.0039 FIRE: 17 22:28:13 -1490.763720 0.0055 FIRE: 18 22:28:13 -1490.763722 0.0054 FIRE: 19 22:28:13 -1490.763726 0.0053 FIRE: 20 22:28:13 -1490.763732 0.0051 FIRE: 21 22:28:13 -1490.763739 0.0048 FIRE: 22 22:28:13 -1490.763747 0.0045 FIRE: 23 22:28:13 -1490.763755 0.0041 FIRE: 24 22:28:13 -1490.763764 0.0037 FIRE: 25 22:28:13 -1490.763774 0.0033 FIRE: 26 22:28:13 -1490.763784 0.0027 FIRE: 27 22:28:13 -1490.763793 0.0020 FIRE: 28 22:28:13 -1490.763800 0.0014 FIRE: 29 22:28:13 -1490.763805 0.0016 FIRE: 30 22:28:13 -1490.763808 0.0021 FIRE: 31 22:28:13 -1490.763808 0.0028 FIRE: 32 22:28:13 -1490.763809 0.0027 FIRE: 33 22:28:13 -1490.763809 0.0027 FIRE: 34 22:28:13 -1490.763810 0.0026 FIRE: 35 22:28:13 -1490.763811 0.0025 FIRE: 36 22:28:13 -1490.763812 0.0023 FIRE: 37 22:28:13 -1490.763813 0.0021 FIRE: 38 22:28:13 -1490.763814 0.0019 FIRE: 39 22:28:13 -1490.763816 0.0017 FIRE: 40 22:28:13 -1490.763817 0.0014 FIRE: 41 22:28:13 -1490.763819 0.0011 FIRE: 42 22:28:13 -1490.763820 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017399 Iterations: 614 Function evaluations: 1042 Current VFE: 1.01739877289 Energy of Supercell: -1497.63424313 Unrelaxed Cell Volume: 3860.54556109 Current Relaxed Cell Volume: 3856.95410858 Current Relaxation Volume: 3.59145250552 Current Cell: [[ 1.56824829e+01 0.00000000e+00 0.00000000e+00] [-2.06371975e-09 1.56824829e+01 0.00000000e+00] [ 4.53796581e-08 -1.64517650e-07 1.56824830e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:41 -1490.766711 0.0042 FIRE: 1 22:28:41 -1490.766713 0.0039 FIRE: 2 22:28:41 -1490.766717 0.0032 FIRE: 3 22:28:41 -1490.766721 0.0023 FIRE: 4 22:28:41 -1490.766725 0.0013 FIRE: 5 22:28:41 -1490.766727 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017382 Iterations: 148 Function evaluations: 328 Current VFE: 1.01738194853 Energy of Supercell: -1497.63424313 Unrelaxed Cell Volume: 3860.54556109 Current Relaxed Cell Volume: 3856.93972327 Current Relaxation Volume: 3.60583781487 Current Cell: [[ 1.56824633e+01 0.00000000e+00 0.00000000e+00] [-2.11348518e-09 1.56824636e+01 0.00000000e+00] [ 4.50943550e-08 -1.65618661e-07 1.56824635e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:49 -1490.766727 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017382 Iterations: 107 Function evaluations: 264 Step Time Energy fmax FIRE: 0 22:28:56 -1490.766727 0.0009 FIRE: 1 22:28:56 -1490.766728 0.0008 FIRE: 2 22:28:56 -1490.766728 0.0007 FIRE: 3 22:28:56 -1490.766729 0.0005 FIRE: 4 22:28:56 -1490.766729 0.0004 FIRE: 5 22:28:56 -1490.766730 0.0004 FIRE: 6 22:28:56 -1490.766730 0.0003 FIRE: 7 22:28:56 -1490.766731 0.0002 FIRE: 8 22:28:56 -1490.766731 0.0002 FIRE: 9 22:28:56 -1490.766731 0.0002 FIRE: 10 22:28:56 -1490.766731 0.0002 FIRE: 11 22:28:56 -1490.766731 0.0002 FIRE: 12 22:28:56 -1490.766731 0.0001 FIRE: 13 22:28:56 -1490.766731 0.0001 FIRE: 14 22:28:56 -1490.766731 0.0001 FIRE: 15 22:28:56 -1490.766731 0.0001 FIRE: 16 22:28:56 -1490.766731 0.0000 FIRE: 17 22:28:56 -1490.766731 0.0001 FIRE: 18 22:28:56 -1490.766731 0.0001 FIRE: 19 22:28:56 -1490.766731 0.0001 Optimization terminated successfully. Current function value: 1.017379 Iterations: 155 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.01737861032 Vacancy Formation Energy (unrelaxed): 1.04441993728 Unrelaxed Cell Volume: 3860.54556109 Relaxed Cell Volume: 3856.93972327 Relaxation Volume: 3.60583781487 Relaxed Cell Vector: [15.6824592327009, -2.168261484746164e-09, 15.682459251630146, 4.506251881708772e-08, -1.6573978373178105e-07, 15.682459051737645] Unrelaxed Cell Vector: [15.68734908104, 0.0, 15.68734908104, 0.0, 0.0, 15.68734908104] Relaxed Cell: [[ 1.56824592e+01 0.00000000e+00 0.00000000e+00] [-2.16826148e-09 1.56824593e+01 0.00000000e+00] [ 4.50625188e-08 -1.65739784e-07 1.56824591e+01]] Unrelaxed Cell: [[15.68734908 0. 0. ] [ 0. 15.68734908 0. ] [ 0. 0. 15.68734908]] Supercell Size: 5 Unrelaxed Cell: [[19.60918635 0. 0. ] [ 0. 19.60918635 0. ] [ 0. 0. 19.60918635]] Unrelaxed Cell Vector: [19.6091863513, 0.0, 19.6091863513, 0.0, 0.0, 19.6091863513] Unrelaxed Cell Energy: -2925.06688112 Energy of Unrelaxed Cell With Vacancy: -2925.06688112 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:07 -2918.172327 0.0889 FIRE: 1 22:29:07 -2918.174921 0.0851 FIRE: 2 22:29:07 -2918.179408 0.0774 FIRE: 3 22:29:07 -2918.184630 0.0659 FIRE: 4 22:29:07 -2918.189368 0.0506 FIRE: 5 22:29:07 -2918.192754 0.0318 FIRE: 6 22:29:07 -2918.194541 0.0322 FIRE: 7 22:29:07 -2918.195065 0.0408 FIRE: 8 22:29:07 -2918.195150 0.0397 FIRE: 9 22:29:07 -2918.195314 0.0376 FIRE: 10 22:29:07 -2918.195540 0.0346 FIRE: 11 22:29:07 -2918.195809 0.0307 FIRE: 12 22:29:07 -2918.196096 0.0261 FIRE: 13 22:29:07 -2918.196377 0.0208 FIRE: 14 22:29:07 -2918.196630 0.0151 FIRE: 15 22:29:07 -2918.196859 0.0086 FIRE: 16 22:29:07 -2918.197036 0.0047 FIRE: 17 22:29:07 -2918.197144 0.0063 FIRE: 18 22:29:07 -2918.197191 0.0113 FIRE: 19 22:29:07 -2918.197197 0.0111 FIRE: 20 22:29:07 -2918.197208 0.0108 FIRE: 21 22:29:07 -2918.197224 0.0102 FIRE: 22 22:29:07 -2918.197244 0.0095 FIRE: 23 22:29:07 -2918.197267 0.0087 FIRE: 24 22:29:07 -2918.197292 0.0077 FIRE: 25 22:29:07 -2918.197318 0.0066 FIRE: 26 22:29:07 -2918.197346 0.0053 FIRE: 27 22:29:07 -2918.197375 0.0037 FIRE: 28 22:29:08 -2918.197403 0.0027 FIRE: 29 22:29:08 -2918.197428 0.0026 FIRE: 30 22:29:08 -2918.197449 0.0030 FIRE: 31 22:29:08 -2918.197467 0.0035 FIRE: 32 22:29:08 -2918.197482 0.0048 FIRE: 33 22:29:08 -2918.197499 0.0055 FIRE: 34 22:29:08 -2918.197517 0.0053 FIRE: 35 22:29:08 -2918.197533 0.0042 FIRE: 36 22:29:08 -2918.197541 0.0021 FIRE: 37 22:29:08 -2918.197541 0.0021 FIRE: 38 22:29:08 -2918.197542 0.0020 FIRE: 39 22:29:08 -2918.197543 0.0018 FIRE: 40 22:29:08 -2918.197544 0.0016 FIRE: 41 22:29:08 -2918.197546 0.0014 FIRE: 42 22:29:08 -2918.197547 0.0011 FIRE: 43 22:29:08 -2918.197548 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017708 Iterations: 526 Function evaluations: 909 Current VFE: 1.01770765694 Energy of Supercell: -2925.06688112 Unrelaxed Cell Volume: 7540.128049 Current Relaxed Cell Volume: 7536.5270987 Current Relaxation Volume: 3.60095029599 Current Cell: [[1.96060642e+01 0.00000000e+00 0.00000000e+00] [3.54698432e-07 1.96060642e+01 0.00000000e+00] [9.95132077e-08 2.25038100e-07 1.96060644e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:49 -2918.199040 0.0011 FIRE: 1 22:29:49 -2918.199040 0.0010 FIRE: 2 22:29:49 -2918.199041 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017707 Iterations: 137 Function evaluations: 309 Current VFE: 1.01770653224 Energy of Supercell: -2925.06688112 Unrelaxed Cell Volume: 7540.128049 Current Relaxed Cell Volume: 7536.52596423 Current Relaxation Volume: 3.60208476297 Current Cell: [[1.96060629e+01 0.00000000e+00 0.00000000e+00] [3.60205053e-07 1.96060638e+01 0.00000000e+00] [1.01896404e-07 2.31115620e-07 1.96060631e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:03 -2918.199041 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017707 Iterations: 125 Function evaluations: 289 Step Time Energy fmax FIRE: 0 22:30:16 -2918.199041 0.0008 FIRE: 1 22:30:16 -2918.199041 0.0008 FIRE: 2 22:30:16 -2918.199041 0.0007 FIRE: 3 22:30:16 -2918.199042 0.0005 FIRE: 4 22:30:16 -2918.199042 0.0003 FIRE: 5 22:30:16 -2918.199043 0.0002 FIRE: 6 22:30:16 -2918.199043 0.0002 FIRE: 7 22:30:17 -2918.199043 0.0003 FIRE: 8 22:30:17 -2918.199043 0.0003 FIRE: 9 22:30:17 -2918.199043 0.0003 FIRE: 10 22:30:17 -2918.199043 0.0003 FIRE: 11 22:30:17 -2918.199043 0.0002 FIRE: 12 22:30:17 -2918.199043 0.0002 FIRE: 13 22:30:17 -2918.199043 0.0002 FIRE: 14 22:30:17 -2918.199043 0.0001 FIRE: 15 22:30:17 -2918.199043 0.0001 FIRE: 16 22:30:17 -2918.199043 0.0001 FIRE: 17 22:30:17 -2918.199043 0.0001 FIRE: 18 22:30:17 -2918.199043 0.0001 FIRE: 19 22:30:17 -2918.199043 0.0001 Optimization terminated successfully. Current function value: 1.017704 Iterations: 178 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.01770433201 Vacancy Formation Energy (unrelaxed): 1.04441993728 Unrelaxed Cell Volume: 7540.128049 Relaxed Cell Volume: 7536.52596423 Relaxation Volume: 3.60208476297 Relaxed Cell Vector: [19.606060631230797, 3.6306675076003975e-07, 19.606060442720683, 1.042845520466153e-07, 2.3678900775889622e-07, 19.606061215224088] Unrelaxed Cell Vector: [19.6091863513, 0.0, 19.6091863513, 0.0, 0.0, 19.6091863513] Relaxed Cell: [[1.96060606e+01 0.00000000e+00 0.00000000e+00] [3.63066751e-07 1.96060604e+01 0.00000000e+00] [1.04284552e-07 2.36789008e-07 1.96060612e+01]] Unrelaxed Cell: [[19.60918635 0. 0. ] [ 0. 19.60918635 0. ] [ 0. 0. 19.60918635]] Supercell Size: 6 Unrelaxed Cell: [[23.53102362 0. 0. ] [ 0. 23.53102362 0. ] [ 0. 0. 23.53102362]] Unrelaxed Cell Vector: [23.531023621560003, 0.0, 23.531023621560003, 0.0, 0.0, 23.531023621560003] Unrelaxed Cell Energy: -5054.51557057 Energy of Unrelaxed Cell With Vacancy: -5054.51557057 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:36 -5047.621017 0.0889 FIRE: 1 22:30:36 -5047.623611 0.0851 FIRE: 2 22:30:36 -5047.628098 0.0774 FIRE: 3 22:30:37 -5047.633319 0.0659 FIRE: 4 22:30:37 -5047.638058 0.0506 FIRE: 5 22:30:37 -5047.641445 0.0318 FIRE: 6 22:30:37 -5047.643237 0.0322 FIRE: 7 22:30:37 -5047.643777 0.0408 FIRE: 8 22:30:37 -5047.643865 0.0397 FIRE: 9 22:30:37 -5047.644032 0.0376 FIRE: 10 22:30:37 -5047.644265 0.0346 FIRE: 11 22:30:37 -5047.644541 0.0307 FIRE: 12 22:30:37 -5047.644839 0.0260 FIRE: 13 22:30:37 -5047.645133 0.0208 FIRE: 14 22:30:37 -5047.645403 0.0151 FIRE: 15 22:30:37 -5047.645653 0.0086 FIRE: 16 22:30:37 -5047.645859 0.0048 FIRE: 17 22:30:37 -5047.646005 0.0064 FIRE: 18 22:30:37 -5047.646098 0.0113 FIRE: 19 22:30:37 -5047.646165 0.0155 FIRE: 20 22:30:37 -5047.646239 0.0172 FIRE: 21 22:30:37 -5047.646336 0.0160 FIRE: 22 22:30:37 -5047.646443 0.0119 FIRE: 23 22:30:37 -5047.646527 0.0093 FIRE: 24 22:30:37 -5047.646551 0.0059 FIRE: 25 22:30:38 -5047.646562 0.0057 FIRE: 26 22:30:38 -5047.646582 0.0052 FIRE: 27 22:30:38 -5047.646607 0.0044 FIRE: 28 22:30:38 -5047.646634 0.0035 FIRE: 29 22:30:38 -5047.646660 0.0024 FIRE: 30 22:30:38 -5047.646679 0.0016 FIRE: 31 22:30:38 -5047.646692 0.0016 FIRE: 32 22:30:38 -5047.646700 0.0019 FIRE: 33 22:30:38 -5047.646703 0.0021 FIRE: 34 22:30:38 -5047.646703 0.0021 FIRE: 35 22:30:38 -5047.646704 0.0020 FIRE: 36 22:30:38 -5047.646706 0.0019 FIRE: 37 22:30:38 -5047.646708 0.0018 FIRE: 38 22:30:38 -5047.646710 0.0017 FIRE: 39 22:30:38 -5047.646712 0.0015 FIRE: 40 22:30:38 -5047.646714 0.0013 FIRE: 41 22:30:38 -5047.646716 0.0011 FIRE: 42 22:30:38 -5047.646718 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017853 Iterations: 365 Function evaluations: 695 Current VFE: 1.01785290951 Energy of Supercell: -5054.51557057 Unrelaxed Cell Volume: 13029.3412687 Current Relaxed Cell Volume: 13025.7364613 Current Relaxation Volume: 3.60480734614 Current Cell: [[ 2.35288533e+01 0.00000000e+00 0.00000000e+00] [-2.05159657e-07 2.35288532e+01 0.00000000e+00] [ 2.83824049e-07 -1.33330514e-07 2.35288534e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:25 -5047.647584 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.017853 Iterations: 113 Function evaluations: 272 Step Time Energy fmax FIRE: 0 22:31:44 -5047.647584 0.0008 FIRE: 1 22:31:44 -5047.647584 0.0007 FIRE: 2 22:31:44 -5047.647585 0.0006 FIRE: 3 22:31:44 -5047.647586 0.0005 FIRE: 4 22:31:45 -5047.647587 0.0003 FIRE: 5 22:31:45 -5047.647589 0.0003 FIRE: 6 22:31:45 -5047.647590 0.0003 FIRE: 7 22:31:45 -5047.647591 0.0003 FIRE: 8 22:31:45 -5047.647592 0.0003 FIRE: 9 22:31:45 -5047.647592 0.0003 FIRE: 10 22:31:45 -5047.647593 0.0001 FIRE: 11 22:31:45 -5047.647593 0.0001 FIRE: 12 22:31:45 -5047.647593 0.0001 FIRE: 13 22:31:45 -5047.647593 0.0001 FIRE: 14 22:31:45 -5047.647593 0.0001 FIRE: 15 22:31:45 -5047.647593 0.0001 FIRE: 16 22:31:45 -5047.647593 0.0001 FIRE: 17 22:31:45 -5047.647593 0.0001 FIRE: 18 22:31:45 -5047.647593 0.0001 FIRE: 19 22:31:45 -5047.647593 0.0001 Optimization terminated successfully. Current function value: 1.017844 Iterations: 161 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.01784415136 Vacancy Formation Energy (unrelaxed): 1.04441993728 Unrelaxed Cell Volume: 13029.3412687 Relaxed Cell Volume: 13025.7364613 Relaxation Volume: 3.60480734614 Relaxed Cell Vector: [23.528853671646598, -2.103029508059744e-07, 23.528854164499435, 2.7871625504042895e-07, -1.362244616593522e-07, 23.528854230067076] Unrelaxed Cell Vector: [23.531023621560003, 0.0, 23.531023621560003, 0.0, 0.0, 23.531023621560003] Relaxed Cell: [[ 2.35288537e+01 0.00000000e+00 0.00000000e+00] [-2.10302951e-07 2.35288542e+01 0.00000000e+00] [ 2.78716255e-07 -1.36224462e-07 2.35288542e+01]] Unrelaxed Cell: [[23.53102362 0. 0. ] [ 0. 23.53102362 0. ] [ 0. 0. 23.53102362]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0444199372766434, 1.0444199372759613, 1.0444199372786898] Formation Energy By Size: [1.0173786103184739, 1.017704332010453, 1.0178441513598955] Relaxation Volume By Size: [3.6058378148686643, 3.6020847629670243, 3.6048073461406602] [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: [1.04441994 1.04441994] Fitting Results: (array([1.04441994e+00, 8.94489347e-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: [1.01737861 1.01770433] Fitting Results: (array([ 1.01804607, -0.0427176 ]), 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: [3.60583781 3.60208476] Fitting Results: (array([3.59814713, 0.49220353]), 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: [1.04441994 1.04441994] Fitting Results: (array([ 1.04441994e+00, -8.09556925e-10]), 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: [1.01770433 1.01784415] Fitting Results: (array([ 1.01803621, -0.04148486]), 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: [3.60208476 3.60480735] Fitting Results: (array([ 3.60854716, -0.8077994 ]), 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: [1.04441994 1.04441994 1.04441994] Fitting Results: (array([ 1.04441994e+00, -1.39134250e-10]), array([2.80369109e-24]), 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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01804174, -0.04240412]), array([5.27124273e-12]), 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: [3.60583781 3.60208476 3.60480735] Fitting Results: (array([3.60272118, 0.16161547]), array([5.86220225e-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: [1.04441994 1.04441994 1.04441994] Fitting Results: (array([ 1.04441994e+00, -4.70874029e-09, 1.58640668e-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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01802824, -0.03613841, -0.02175234]), 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: [3.60583781 3.60208476 3.60480735] Fitting Results: (array([ 3.61694983, -6.4459896 , 22.93928351]), 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: [1.04441994 1.04441994 1.04441994] Fitting Results: (array([ 1.04441994e+00, -2.55099703e-09, 3.06653394e-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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01803056, -0.03909704, -0.04204741]), 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: [3.60583781 3.60208476 3.60480735] Fitting Results: (array([ 3.61450271, -3.32591423, 44.34177696]), 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: [1.04441994 1.04441994 1.04441994] Fitting Results: (array([ 1.04441994e+00, -1.84221597e-09, 8.17653219e-08]), 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: [1.01737861 1.01770433 1.01784415] Fitting Results: (array([ 1.01803206, -0.0400689 , -0.11211419]), 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: [3.60583781 3.60208476 3.60480735] Fitting Results: (array([ 3.61292612, -2.30102382, 118.23184554]), 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([1.044419937275245, 1.044419937282438]) list([1.0444199372784086]) list([1.0444199372882492]) list([1.044419937286557]) list([1.044419937285466])] Formation Energy Fits By Size: [list([1.0180460728020373, 1.0180362109058332]) list([1.018041735431458]) list([1.0180282430161844]) list([1.01803056351317]) list([1.018032058528483])] Relaxation Volume Fits By Size: [list([3.5981471347423515, 3.608547158192359]) list([3.6027211796118688]) list([3.6169498261453445]) list([3.614502708211522]) list([3.6129261154344645])] [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" 1.044419937282438 "source-unit" "eV" "source-std-uncert-value" 8.758146577749467e-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" 3.92183727026 "source-unit" "angstrom" } "host-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "host-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.850133762236163 "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" 3.92183727026 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } } { "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" 1.0180362109058332 "source-unit" "eV" "source-std-uncert-value" 1.184028702911495e-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" 3.92183727026 "source-unit" "angstrom" } "host-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "host-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.850133762236163 "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" 3.92183727026 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.608547158192359 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008482204795810985 } "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" 3.92183727026 "source-unit" "angstrom" } "host-b" { "source-value" 3.92183727026 "source-unit" "angstrom" } "host-c" { "source-value" 3.92183727026 "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" [ "Pt" ] } } ]