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 EAM_Dynamo_Zhou_Johnson_Pt__MO_102190350384_004 [3.92008088678] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.68032355 0. 0. ] [ 0. 15.68032355 0. ] [ 0. 0. 15.68032355]] Unrelaxed Cell Vector: [15.68032354712, 0.0, 15.68032354712, 0.0, 0.0, 15.68032354712] Unrelaxed Cell Energy: -1477.1193278 Energy of Unrelaxed Cell With Vacancy: -1477.1193278 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:47:16 -1469.557687 0.5474 FIRE: 1 14:47:16 -1469.587934 0.5016 FIRE: 2 14:47:16 -1469.647146 0.4123 FIRE: 3 14:47:16 -1469.710988 0.2849 FIRE: 4 14:47:16 -1469.760145 0.1314 FIRE: 5 14:47:16 -1469.781348 0.0972 FIRE: 6 14:47:16 -1469.777267 0.1609 FIRE: 7 14:47:16 -1469.778520 0.1560 FIRE: 8 14:47:16 -1469.780882 0.1465 FIRE: 9 14:47:16 -1469.784083 0.1324 FIRE: 10 14:47:16 -1469.787757 0.1141 FIRE: 11 14:47:16 -1469.791561 0.0924 FIRE: 12 14:47:16 -1469.794939 0.0682 FIRE: 13 14:47:16 -1469.797611 0.0417 FIRE: 14 14:47:16 -1469.799437 0.0170 FIRE: 15 14:47:16 -1469.800099 0.0198 FIRE: 16 14:47:16 -1469.800117 0.0196 FIRE: 17 14:47:16 -1469.800153 0.0192 FIRE: 18 14:47:16 -1469.800206 0.0186 FIRE: 19 14:47:16 -1469.800273 0.0178 FIRE: 20 14:47:16 -1469.800351 0.0168 FIRE: 21 14:47:16 -1469.800440 0.0156 FIRE: 22 14:47:16 -1469.800534 0.0143 FIRE: 23 14:47:16 -1469.800643 0.0127 FIRE: 24 14:47:16 -1469.800763 0.0107 FIRE: 25 14:47:16 -1469.800889 0.0085 FIRE: 26 14:47:16 -1469.801015 0.0066 FIRE: 27 14:47:16 -1469.801134 0.0059 FIRE: 28 14:47:16 -1469.801236 0.0069 FIRE: 29 14:47:16 -1469.801542 0.0075 FIRE: 30 14:47:16 -1469.801607 0.0076 FIRE: 31 14:47:16 -1469.801658 0.0073 FIRE: 32 14:47:16 -1469.801840 0.0059 FIRE: 33 14:47:16 -1469.801774 0.0039 FIRE: 34 14:47:16 -1469.801776 0.0038 FIRE: 35 14:47:16 -1469.801780 0.0036 FIRE: 36 14:47:16 -1469.801786 0.0033 FIRE: 37 14:47:16 -1469.801793 0.0029 FIRE: 38 14:47:16 -1469.801874 0.0025 FIRE: 39 14:47:16 -1469.801881 0.0022 FIRE: 40 14:47:16 -1469.801888 0.0020 FIRE: 41 14:47:16 -1469.801895 0.0017 FIRE: 42 14:47:16 -1469.801900 0.0013 FIRE: 43 14:47:16 -1469.801904 0.0011 FIRE: 44 14:47:16 -1469.801906 0.0014 FIRE: 45 14:47:16 -1469.801906 0.0017 FIRE: 46 14:47:16 -1469.801906 0.0017 FIRE: 47 14:47:16 -1469.801906 0.0016 FIRE: 48 14:47:16 -1469.801907 0.0015 FIRE: 49 14:47:16 -1469.801907 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534869 Iterations: 310 Function evaluations: 591 Current VFE: 1.53486938746 Energy of Supercell: -1477.1193278 Unrelaxed Cell Volume: 3855.36108114 Current Relaxed Cell Volume: 3848.24444084 Current Relaxation Volume: 7.11664029544 Current Cell: [[ 1.56706697e+01 0.00000000e+00 0.00000000e+00] [ 7.86538031e-05 1.56706693e+01 0.00000000e+00] [-3.19725380e-05 7.98526645e-05 1.56706693e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:47:27 -1469.814461 0.0026 FIRE: 1 14:47:27 -1469.814463 0.0023 FIRE: 2 14:47:27 -1469.814466 0.0018 FIRE: 3 14:47:27 -1469.814469 0.0011 FIRE: 4 14:47:27 -1469.814470 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534857 Iterations: 213 Function evaluations: 428 Current VFE: 1.5348572059 Energy of Supercell: -1477.1193278 Unrelaxed Cell Volume: 3855.36108114 Current Relaxed Cell Volume: 3848.26056575 Current Relaxation Volume: 7.10051539197 Current Cell: [[ 1.56706907e+01 0.00000000e+00 0.00000000e+00] [ 7.78676488e-05 1.56706901e+01 0.00000000e+00] [-3.45315563e-05 7.06752590e-05 1.56706932e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:47:35 -1469.814473 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.534856 Iterations: 344 Function evaluations: 673 Step Time Energy fmax FIRE: 0 14:47:47 -1469.814474 0.0005 FIRE: 1 14:47:47 -1469.814474 0.0004 FIRE: 2 14:47:47 -1469.814474 0.0003 FIRE: 3 14:47:47 -1469.814474 0.0003 FIRE: 4 14:47:47 -1469.814475 0.0003 FIRE: 5 14:47:47 -1469.814475 0.0002 FIRE: 6 14:47:47 -1469.814475 0.0002 FIRE: 7 14:47:47 -1469.814475 0.0001 FIRE: 8 14:47:47 -1469.814475 0.0001 FIRE: 9 14:47:47 -1469.814475 0.0001 FIRE: 10 14:47:47 -1469.814475 0.0001 FIRE: 11 14:47:47 -1469.814475 0.0001 FIRE: 12 14:47:47 -1469.814475 0.0001 FIRE: 13 14:47:47 -1469.814475 0.0001 FIRE: 14 14:47:47 -1469.814475 0.0001 FIRE: 15 14:47:47 -1469.814475 0.0001 FIRE: 16 14:47:47 -1469.814475 0.0001 FIRE: 17 14:47:47 -1469.814475 0.0001 FIRE: 18 14:47:47 -1469.814475 0.0000 FIRE: 19 14:47:47 -1469.814475 0.0000 Optimization terminated successfully. Current function value: 1.534848 Iterations: 385 Function evaluations: 763 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.53484837418 Vacancy Formation Energy (unrelaxed): 1.7916429556 Unrelaxed Cell Volume: 3855.36108114 Relaxed Cell Volume: 3848.26056575 Relaxation Volume: 7.10051539197 Relaxed Cell Vector: [15.670745494006482, 8.145596521586014e-05, 15.67074547941072, -3.595461380203904e-05, 6.44581198435874e-05, 15.670750652489971] Unrelaxed Cell Vector: [15.68032354712, 0.0, 15.68032354712, 0.0, 0.0, 15.68032354712] Relaxed Cell: [[ 1.56707455e+01 0.00000000e+00 0.00000000e+00] [ 8.14559652e-05 1.56707455e+01 0.00000000e+00] [-3.59546138e-05 6.44581198e-05 1.56707507e+01]] Unrelaxed Cell: [[15.68032355 0. 0. ] [ 0. 15.68032355 0. ] [ 0. 0. 15.68032355]] Supercell Size: 5 Unrelaxed Cell: [[19.60040443 0. 0. ] [ 0. 19.60040443 0. ] [ 0. 0. 19.60040443]] Unrelaxed Cell Vector: [19.6004044339, 0.0, 19.6004044339, 0.0, 0.0, 19.6004044339] Unrelaxed Cell Energy: -2884.99868711 Energy of Unrelaxed Cell With Vacancy: -2884.99868711 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:47:59 -2877.437047 0.5474 FIRE: 1 14:47:59 -2877.464122 0.5017 FIRE: 2 14:47:59 -2877.520837 0.4123 FIRE: 3 14:47:59 -2877.584944 0.2850 FIRE: 4 14:47:59 -2877.633917 0.1315 FIRE: 5 14:47:59 -2877.655239 0.0978 FIRE: 6 14:47:59 -2877.651585 0.1607 FIRE: 7 14:47:59 -2877.652867 0.1558 FIRE: 8 14:47:59 -2877.655288 0.1462 FIRE: 9 14:47:59 -2877.658575 0.1320 FIRE: 10 14:47:59 -2877.662436 0.1137 FIRE: 11 14:47:59 -2877.666452 0.0920 FIRE: 12 14:47:59 -2877.669990 0.0677 FIRE: 13 14:47:59 -2877.672847 0.0413 FIRE: 14 14:47:59 -2877.675282 0.0202 FIRE: 15 14:47:59 -2877.676333 0.0199 FIRE: 16 14:47:59 -2877.676090 0.0482 FIRE: 17 14:47:59 -2877.676145 0.0475 FIRE: 18 14:47:59 -2877.676253 0.0463 FIRE: 19 14:47:59 -2877.676481 0.0445 FIRE: 20 14:47:59 -2877.676674 0.0421 FIRE: 21 14:47:59 -2877.676897 0.0392 FIRE: 22 14:47:59 -2877.676917 0.0358 FIRE: 23 14:47:59 -2877.677315 0.0320 FIRE: 24 14:47:59 -2877.677585 0.0273 FIRE: 25 14:47:59 -2877.677862 0.0218 FIRE: 26 14:47:59 -2877.678198 0.0153 FIRE: 27 14:47:59 -2877.678640 0.0080 FIRE: 28 14:47:59 -2877.678948 0.0084 FIRE: 29 14:47:59 -2877.679197 0.0105 FIRE: 30 14:47:59 -2877.679410 0.0131 FIRE: 31 14:47:59 -2877.679479 0.0174 FIRE: 32 14:47:59 -2877.679657 0.0192 FIRE: 33 14:47:59 -2877.679944 0.0179 FIRE: 34 14:47:59 -2877.680070 0.0133 FIRE: 35 14:47:59 -2877.680095 0.0057 FIRE: 36 14:47:59 -2877.680099 0.0055 FIRE: 37 14:47:59 -2877.680106 0.0053 FIRE: 38 14:47:59 -2877.680115 0.0050 FIRE: 39 14:48:00 -2877.680126 0.0045 FIRE: 40 14:48:00 -2877.680139 0.0040 FIRE: 41 14:48:00 -2877.680150 0.0033 FIRE: 42 14:48:00 -2877.680161 0.0026 FIRE: 43 14:48:00 -2877.680171 0.0018 FIRE: 44 14:48:00 -2877.680180 0.0016 FIRE: 45 14:48:00 -2877.680187 0.0014 FIRE: 46 14:48:00 -2877.680192 0.0015 FIRE: 47 14:48:00 -2877.680197 0.0018 FIRE: 48 14:48:00 -2877.680200 0.0022 FIRE: 49 14:48:00 -2877.680201 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.539114 Iterations: 254 Function evaluations: 505 Current VFE: 1.53911392743 Energy of Supercell: -2884.99868711 Unrelaxed Cell Volume: 7530.0021116 Current Relaxed Cell Volume: 7521.34966963 Current Relaxation Volume: 8.65244197318 Current Cell: [[ 1.95928930e+01 0.00000000e+00 0.00000000e+00] [ 9.43225422e-05 1.95928965e+01 0.00000000e+00] [ 1.20267800e-04 -1.09804602e-04 1.95928930e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:48:16 -2877.689576 0.0029 FIRE: 1 14:48:16 -2877.689577 0.0026 FIRE: 2 14:48:16 -2877.689579 0.0020 FIRE: 3 14:48:16 -2877.689582 0.0013 FIRE: 4 14:48:16 -2877.689583 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.539065 Iterations: 356 Function evaluations: 666 Current VFE: 1.53906529222 Energy of Supercell: -2884.99868711 Unrelaxed Cell Volume: 7530.0021116 Current Relaxed Cell Volume: 7521.43653647 Current Relaxation Volume: 8.56557513185 Current Cell: [[ 1.95929696e+01 0.00000000e+00 0.00000000e+00] [ 9.90621984e-05 1.95929696e+01 0.00000000e+00] [ 1.10780696e-04 -1.10804262e-04 1.95929696e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:48:35 -2877.689624 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.539065 Iterations: 244 Function evaluations: 502 Step Time Energy fmax FIRE: 0 14:48:48 -2877.689624 0.0004 FIRE: 1 14:48:48 -2877.689575 0.0004 FIRE: 2 14:48:48 -2877.689551 0.0003 FIRE: 3 14:48:48 -2877.689551 0.0003 FIRE: 4 14:48:48 -2877.689551 0.0002 FIRE: 5 14:48:48 -2877.689552 0.0001 FIRE: 6 14:48:48 -2877.689552 0.0001 FIRE: 7 14:48:48 -2877.689478 0.0001 FIRE: 8 14:48:48 -2877.689478 0.0001 FIRE: 9 14:48:48 -2877.689478 0.0001 FIRE: 10 14:48:48 -2877.689478 0.0001 FIRE: 11 14:48:48 -2877.689478 0.0001 FIRE: 12 14:48:48 -2877.689478 0.0001 FIRE: 13 14:48:48 -2877.689478 0.0001 FIRE: 14 14:48:48 -2877.689478 0.0001 FIRE: 15 14:48:48 -2877.689478 0.0001 FIRE: 16 14:48:48 -2877.689478 0.0000 FIRE: 17 14:48:48 -2877.689478 0.0000 FIRE: 18 14:48:48 -2877.689478 0.0000 FIRE: 19 14:48:48 -2877.689478 0.0000 Optimization terminated successfully. Current function value: 1.539172 Iterations: 300 Function evaluations: 602 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5391720664 Vacancy Formation Energy (unrelaxed): 1.79164295559 Unrelaxed Cell Volume: 7530.0021116 Relaxed Cell Volume: 7521.43653647 Relaxation Volume: 8.56557513185 Relaxed Cell Vector: [19.593009150767177, 0.00010026784734819242, 19.59300914126397, 0.00011248481410820656, -0.00011207714544729798, 19.592838452335535] Unrelaxed Cell Vector: [19.6004044339, 0.0, 19.6004044339, 0.0, 0.0, 19.6004044339] Relaxed Cell: [[ 1.95930092e+01 0.00000000e+00 0.00000000e+00] [ 1.00267847e-04 1.95930091e+01 0.00000000e+00] [ 1.12484814e-04 -1.12077145e-04 1.95928385e+01]] Unrelaxed Cell: [[19.60040443 0. 0. ] [ 0. 19.60040443 0. ] [ 0. 0. 19.60040443]] Supercell Size: 6 Unrelaxed Cell: [[23.52048532 0. 0. ] [ 0. 23.52048532 0. ] [ 0. 0. 23.52048532]] Unrelaxed Cell Vector: [23.520485320680002, 0.0, 23.520485320680002, 0.0, 0.0, 23.520485320680002] Unrelaxed Cell Energy: -4985.27773133 Energy of Unrelaxed Cell With Vacancy: -4985.27773133 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:49:09 -4977.716091 0.5474 FIRE: 1 14:49:09 -4977.741616 0.5017 FIRE: 2 14:49:09 -4977.793681 0.4123 FIRE: 3 14:49:09 -4977.857052 0.2850 FIRE: 4 14:49:09 -4977.905221 0.1315 FIRE: 5 14:49:09 -4977.925903 0.0978 FIRE: 6 14:49:09 -4977.922166 0.1606 FIRE: 7 14:49:09 -4977.922864 0.1558 FIRE: 8 14:49:09 -4977.925149 0.1461 FIRE: 9 14:49:09 -4977.928013 0.1320 FIRE: 10 14:49:09 -4977.931974 0.1137 FIRE: 11 14:49:09 -4977.936097 0.0920 FIRE: 12 14:49:09 -4977.940047 0.0677 FIRE: 13 14:49:09 -4977.942735 0.0413 FIRE: 14 14:49:09 -4977.945394 0.0206 FIRE: 15 14:49:09 -4977.946334 0.0198 FIRE: 16 14:49:09 -4977.946312 0.0481 FIRE: 17 14:49:09 -4977.946370 0.0475 FIRE: 18 14:49:09 -4977.946484 0.0463 FIRE: 19 14:49:09 -4977.946796 0.0444 FIRE: 20 14:49:09 -4977.947002 0.0421 FIRE: 21 14:49:09 -4977.947241 0.0392 FIRE: 22 14:49:09 -4977.947354 0.0358 FIRE: 23 14:49:09 -4977.947625 0.0320 FIRE: 24 14:49:09 -4977.948145 0.0274 FIRE: 25 14:49:09 -4977.948457 0.0219 FIRE: 26 14:49:09 -4977.948984 0.0155 FIRE: 27 14:49:09 -4977.949704 0.0084 FIRE: 28 14:49:09 -4977.950377 0.0088 FIRE: 29 14:49:09 -4977.950709 0.0110 FIRE: 30 14:49:10 -4977.951092 0.0124 FIRE: 31 14:49:10 -4977.951342 0.0167 FIRE: 32 14:49:10 -4977.951710 0.0184 FIRE: 33 14:49:10 -4977.952044 0.0170 FIRE: 34 14:49:10 -4977.952577 0.0120 FIRE: 35 14:49:10 -4977.952979 0.0039 FIRE: 36 14:49:10 -4977.953056 0.0038 FIRE: 37 14:49:10 -4977.953062 0.0037 FIRE: 38 14:49:10 -4977.953071 0.0035 FIRE: 39 14:49:10 -4977.953081 0.0032 FIRE: 40 14:49:10 -4977.953092 0.0029 FIRE: 41 14:49:10 -4977.953102 0.0025 FIRE: 42 14:49:10 -4977.953111 0.0020 FIRE: 43 14:49:10 -4977.953120 0.0015 FIRE: 44 14:49:10 -4977.952979 0.0011 FIRE: 45 14:49:10 -4977.952983 0.0011 FIRE: 46 14:49:10 -4977.953134 0.0012 FIRE: 47 14:49:10 -4977.953284 0.0013 FIRE: 48 14:49:10 -4977.953285 0.0018 FIRE: 49 14:49:10 -4977.953285 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543764 Iterations: 377 Function evaluations: 708 Current VFE: 1.54376361952 Energy of Supercell: -4985.27773133 Unrelaxed Cell Volume: 13011.8436488 Current Relaxed Cell Volume: 13001.5000257 Current Relaxation Volume: 10.3436231248 Current Cell: [[ 2.35140167e+01 0.00000000e+00 0.00000000e+00] [ 3.54238492e-05 2.35147494e+01 0.00000000e+00] [ 1.26702327e-04 -5.21913786e-05 2.35139876e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:49:43 -4977.963970 0.0022 FIRE: 1 14:49:43 -4977.963947 0.0020 FIRE: 2 14:49:43 -4977.963912 0.0016 FIRE: 3 14:49:43 -4977.963878 0.0011 FIRE: 4 14:49:43 -4977.963867 0.0004 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543809 Iterations: 289 Function evaluations: 560 Current VFE: 1.54380880922 Energy of Supercell: -4985.27773133 Unrelaxed Cell Volume: 13011.8436488 Current Relaxed Cell Volume: 13001.4225247 Current Relaxation Volume: 10.4211241472 Current Cell: [[ 2.35140344e+01 0.00000000e+00 0.00000000e+00] [ 3.55694307e-05 2.35145459e+01 0.00000000e+00] [ 1.26944570e-04 -5.21120839e-05 2.35140332e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:50:12 -4977.963925 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.543809 Iterations: 96 Function evaluations: 301 Step Time Energy fmax FIRE: 0 14:50:26 -4977.963925 0.0004 FIRE: 1 14:50:26 -4977.963901 0.0004 FIRE: 2 14:50:26 -4977.963901 0.0003 FIRE: 3 14:50:26 -4977.963883 0.0002 FIRE: 4 14:50:26 -4977.963877 0.0001 FIRE: 5 14:50:26 -4977.963853 0.0001 FIRE: 6 14:50:26 -4977.963853 0.0001 FIRE: 7 14:50:26 -4977.963835 0.0001 FIRE: 8 14:50:26 -4977.963816 0.0001 FIRE: 9 14:50:26 -4977.963755 0.0001 FIRE: 10 14:50:26 -4977.963755 0.0001 FIRE: 11 14:50:26 -4977.963755 0.0001 FIRE: 12 14:50:26 -4977.963755 0.0001 FIRE: 13 14:50:26 -4977.963755 0.0001 FIRE: 14 14:50:26 -4977.963755 0.0001 FIRE: 15 14:50:26 -4977.963755 0.0001 FIRE: 16 14:50:26 -4977.963755 0.0000 FIRE: 17 14:50:26 -4977.963755 0.0000 FIRE: 18 14:50:26 -4977.963755 0.0000 FIRE: 19 14:50:26 -4977.963743 0.0000 Optimization terminated successfully. Current function value: 1.543911 Iterations: 325 Function evaluations: 653 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.54391090508 Vacancy Formation Energy (unrelaxed): 1.79164295566 Unrelaxed Cell Volume: 13011.8436488 Relaxed Cell Volume: 13001.4225247 Relaxation Volume: 10.4211241472 Relaxed Cell Vector: [23.513882945294746, 3.5885139716031265e-05, 23.51486612105034, 0.0001273084448115433, -5.238987014043247e-05, 23.514062951209144] Unrelaxed Cell Vector: [23.520485320680002, 0.0, 23.520485320680002, 0.0, 0.0, 23.520485320680002] Relaxed Cell: [[ 2.35138829e+01 0.00000000e+00 0.00000000e+00] [ 3.58851397e-05 2.35148661e+01 0.00000000e+00] [ 1.27308445e-04 -5.23898701e-05 2.35140630e+01]] Unrelaxed Cell: [[23.52048532 0. 0. ] [ 0. 23.52048532 0. ] [ 0. 0. 23.52048532]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7916429555982631, 1.7916429555948525, 1.791642955658972] Formation Energy By Size: [1.534848374183639, 1.5391720663997148, 1.543910905083976] Relaxation Volume By Size: [7.100515391966383, 8.56557513185362, 10.42112414721305] [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: [1.79164296 1.79164296] Fitting Results: (array([1.79164296e+00, 4.47285872e-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: [1.53484837 1.53917207] Fitting Results: (array([ 1.5437084, -0.5670416]), 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: [7.10051539 8.56557513] Fitting Results: (array([ 10.10268699, -192.13898228]), 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: [1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -1.90245412e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.53917207 1.54391091] Fitting Results: (array([ 1.5504203 , -1.40602906]), 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: [ 8.56557513 10.42112415] Fitting Results: (array([ 12.96995521, -550.54751005]), 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: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -4.50428730e-09]), array([1.31517407e-21]), 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: [1.53484837 1.53917207 1.54391091] Fitting Results: (array([ 1.54666037, -0.78039438]), array([2.4416481e-06]), 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: [ 7.10051539 8.56557513 10.42112415] Fitting Results: (array([ 11.36374314, -283.28153104]), array([0.4455832]), 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: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -1.03474681e-07, 3.43590437e-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: [1.53484837 1.53917207 1.54391091] Fitting Results: (array([ 1.55584316, -5.04476767, 14.80440598]), 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: [ 7.10051539 8.56557513 10.42112415] Fitting Results: (array([ 15.28655603, -2104.98665709, 6324.32022567]), 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: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -5.67413964e-08, 6.64162441e-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: [1.53484837 1.53917207 1.54391091] Fitting Results: (array([ 1.55426385, -3.03115367, 28.61700835]), 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: [ 7.10051539 8.56557513 10.42112415] Fitting Results: (array([ 14.61188991, -1244.78735181, 12224.95012686]), 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: [1.79164296 1.79164296 1.79164296] Fitting Results: (array([ 1.79164296e+00, -4.13903265e-08, 1.77090673e-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: [1.53484837 1.53917207 1.54391091] Fitting Results: (array([ 1.55324636, -2.36971655, 76.30370145]), 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: [ 7.10051539 8.56557513 10.42112415] Fitting Results: (array([ 1.41772260e+01, -9.62226863e+02, 3.25963124e+04]), 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([1.7916429555912732, 1.7916429557470483]) list([1.7916429556597846]) list([1.7916429558729061]) list([1.7916429558362525]) list([1.7916429558126368])] Formation Energy Fits By Size: [list([1.54370839921658, 1.5504202988810383]) list([1.546660366620549]) list([1.5558431582125876]) list([1.55426385311603]) list([1.553246361897652])] Relaxation Volume Fits By Size: [list([10.102686990095963, 12.96995521226721]) list([11.363743137151411]) list([15.286556027531367]) list([14.611889905740123]) list([14.1772260426551])] [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" 1.7916429557470483 "source-unit" "eV" "source-std-uncert-value" 0.00010209586162098757 } "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" 3.92008088678 "source-unit" "angstrom" } "host-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "host-c" { "source-value" 3.92008088678 "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" 5.769997374212456 "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" 3.92008088678 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92008088678 "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" 1.5504202988810383 "source-unit" "eV" "source-std-uncert-value" 0.005423820322865732 } "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" 3.92008088678 "source-unit" "angstrom" } "host-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "host-c" { "source-value" 3.92008088678 "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" 5.769997374212456 "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" 3.92008088678 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92008088678 "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" 12.96995521226721 "source-unit" "angstrom^3" "source-std-uncert-value" 2.3191998399465295 } "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" 3.92008088678 "source-unit" "angstrom" } "host-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "host-c" { "source-value" 3.92008088678 "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" ] } } ]