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: Cu fcc EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.614960119128228] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.45984048 0. 0. ] [ 0. 14.45984048 0. ] [ 0. 0. 14.45984048]] Unrelaxed Cell Vector: [14.459840476512912, 0.0, 14.459840476512912, 0.0, 0.0, 14.459840476512912] Unrelaxed Cell Energy: -906.2387154465899 Energy of Unrelaxed Cell With Vacancy: -906.2387154465899 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:03 -901.301847 0.354851 FIRE: 1 16:29:03 -901.317225 0.326791 FIRE: 2 16:29:03 -901.343075 0.272661 FIRE: 3 16:29:03 -901.371361 0.196504 FIRE: 4 16:29:03 -901.393881 0.104763 FIRE: 5 16:29:03 -901.405542 0.072784 FIRE: 6 16:29:03 -901.407004 0.076658 FIRE: 7 16:29:03 -901.407582 0.074028 FIRE: 8 16:29:03 -901.408677 0.068851 FIRE: 9 16:29:03 -901.410169 0.061291 FIRE: 10 16:29:03 -901.411901 0.051811 FIRE: 11 16:29:03 -901.413694 0.045033 FIRE: 12 16:29:03 -901.415372 0.037362 FIRE: 13 16:29:03 -901.416788 0.029061 FIRE: 14 16:29:03 -901.417936 0.019575 FIRE: 15 16:29:03 -901.418674 0.017968 FIRE: 16 16:29:03 -901.419005 0.032280 FIRE: 17 16:29:03 -901.419115 0.042899 FIRE: 18 16:29:03 -901.419168 0.042281 FIRE: 19 16:29:03 -901.419272 0.041057 FIRE: 20 16:29:03 -901.419420 0.039245 FIRE: 21 16:29:03 -901.419603 0.036876 FIRE: 22 16:29:03 -901.419810 0.033990 FIRE: 23 16:29:03 -901.420029 0.030636 FIRE: 24 16:29:03 -901.420249 0.026874 FIRE: 25 16:29:03 -901.420477 0.022326 FIRE: 26 16:29:03 -901.420697 0.016957 FIRE: 27 16:29:03 -901.420887 0.010827 FIRE: 28 16:29:03 -901.421027 0.007725 FIRE: 29 16:29:03 -901.421115 0.009755 FIRE: 30 16:29:03 -901.421168 0.011684 FIRE: 31 16:29:03 -901.421223 0.012636 FIRE: 32 16:29:03 -901.421314 0.015115 FIRE: 33 16:29:04 -901.421451 0.015158 FIRE: 34 16:29:04 -901.421603 0.012427 FIRE: 35 16:29:04 -901.421692 0.006908 FIRE: 36 16:29:04 -901.421642 0.005505 FIRE: 37 16:29:04 -901.421647 0.005343 FIRE: 38 16:29:04 -901.421657 0.005025 FIRE: 39 16:29:04 -901.421670 0.004565 FIRE: 40 16:29:04 -901.421684 0.003982 FIRE: 41 16:29:04 -901.421697 0.003301 FIRE: 42 16:29:04 -901.421709 0.002555 FIRE: 43 16:29:04 -901.421717 0.001957 FIRE: 44 16:29:04 -901.421724 0.002256 FIRE: 45 16:29:04 -901.421728 0.002354 FIRE: 46 16:29:04 -901.421731 0.002178 FIRE: 47 16:29:04 -901.421736 0.002069 FIRE: 48 16:29:04 -901.421742 0.001871 FIRE: 49 16:29:04 -901.421748 0.001369 FIRE: 50 16:29:04 -901.421748 0.001426 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275219 Iterations: 406 Function evaluations: 733 Current VFE: 1.275218629456731 Energy of Supercell: -906.2387154465899 Unrelaxed Cell Volume: 3023.364472040459 Current Relaxed Cell Volume: 3019.8667901537597 Current Relaxation Volume: 3.497681886699411 Current Cell: [[1.44542613e+01 0.00000000e+00 0.00000000e+00] [4.12670966e-05 1.44542622e+01 0.00000000e+00] [5.74229082e-05 8.76092545e-05 1.44542631e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:25 -901.423502 0.001358 FIRE: 1 16:29:25 -901.423502 0.001221 FIRE: 2 16:29:25 -901.423503 0.000962 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 238 Function evaluations: 463 Current VFE: 1.2752173645075118 Energy of Supercell: -906.2387154465899 Unrelaxed Cell Volume: 3023.364472040459 Current Relaxed Cell Volume: 3019.8666125140976 Current Relaxation Volume: 3.4978595263614807 Current Cell: [[ 1.44542617e+01 0.00000000e+00 0.00000000e+00] [ 4.84008106e-07 1.44542621e+01 0.00000000e+00] [-2.92888356e-07 5.37919568e-07 1.44542620e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:37 -901.423503 0.000956 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275217 Iterations: 122 Function evaluations: 291 Step Time Energy fmax FIRE: 0 16:29:44 -901.423503 0.000956 FIRE: 1 16:29:44 -901.423503 0.000863 FIRE: 2 16:29:44 -901.423504 0.000688 FIRE: 3 16:29:44 -901.423504 0.000450 FIRE: 4 16:29:44 -901.423505 0.000322 FIRE: 5 16:29:44 -901.423505 0.000187 FIRE: 6 16:29:44 -901.423505 0.000295 FIRE: 7 16:29:44 -901.423505 0.000420 FIRE: 8 16:29:44 -901.423505 0.000409 FIRE: 9 16:29:44 -901.423505 0.000388 FIRE: 10 16:29:44 -901.423505 0.000357 FIRE: 11 16:29:44 -901.423505 0.000317 FIRE: 12 16:29:44 -901.423505 0.000269 FIRE: 13 16:29:44 -901.423505 0.000215 FIRE: 14 16:29:44 -901.423505 0.000157 FIRE: 15 16:29:44 -901.423505 0.000089 FIRE: 16 16:29:44 -901.423505 0.000058 FIRE: 17 16:29:44 -901.423505 0.000065 FIRE: 18 16:29:44 -901.423505 0.000064 FIRE: 19 16:29:44 -901.423505 0.000062 FIRE: 20 16:29:44 -901.423505 0.000060 Optimization terminated successfully. Current function value: 1.275215 Iterations: 161 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.275215271775096 Vacancy Formation Energy (unrelaxed): 1.396873006163446 Unrelaxed Cell Volume: 3023.364472040459 Relaxed Cell Volume: 3019.8666125140976 Relaxation Volume: 3.4978595263614807 Relaxed Cell Vector: [14.454261984311955, 4.8807262551465e-07, 14.45426238172838, -2.969504023665918e-07, 5.45374786113929e-07, 14.454261906575052] Unrelaxed Cell Vector: [14.459840476512912, 0.0, 14.459840476512912, 0.0, 0.0, 14.459840476512912] Relaxed Cell: [[ 1.44542620e+01 0.00000000e+00 0.00000000e+00] [ 4.88072626e-07 1.44542624e+01 0.00000000e+00] [-2.96950402e-07 5.45374786e-07 1.44542619e+01]] Unrelaxed Cell: [[14.45984048 0. 0. ] [ 0. 14.45984048 0. ] [ 0. 0. 14.45984048]] Supercell Size: 5 Unrelaxed Cell: [[18.0748006 0. 0. ] [ 0. 18.0748006 0. ] [ 0. 0. 18.0748006]] Unrelaxed Cell Vector: [18.07480059564114, 0.0, 18.07480059564114, 0.0, 0.0, 18.07480059564114] Unrelaxed Cell Energy: -1769.997491107071 Energy of Unrelaxed Cell With Vacancy: -1769.997491107071 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:29:53 -1765.060623 0.354851 FIRE: 1 16:29:53 -1765.076001 0.326791 FIRE: 2 16:29:53 -1765.101851 0.272662 FIRE: 3 16:29:53 -1765.130138 0.196505 FIRE: 4 16:29:53 -1765.152659 0.104765 FIRE: 5 16:29:53 -1765.164322 0.072783 FIRE: 6 16:29:54 -1765.165785 0.076659 FIRE: 7 16:29:54 -1765.166364 0.074030 FIRE: 8 16:29:54 -1765.167459 0.068854 FIRE: 9 16:29:54 -1765.168953 0.061295 FIRE: 10 16:29:54 -1765.170687 0.051869 FIRE: 11 16:29:54 -1765.172484 0.045109 FIRE: 12 16:29:54 -1765.174167 0.037459 FIRE: 13 16:29:54 -1765.175590 0.029183 FIRE: 14 16:29:54 -1765.176747 0.019726 FIRE: 15 16:29:54 -1765.177496 0.017952 FIRE: 16 16:29:54 -1765.177843 0.032279 FIRE: 17 16:29:54 -1765.177975 0.042932 FIRE: 18 16:29:54 -1765.178030 0.042316 FIRE: 19 16:29:54 -1765.178136 0.041092 FIRE: 20 16:29:54 -1765.178289 0.039282 FIRE: 21 16:29:54 -1765.178478 0.036917 FIRE: 22 16:29:54 -1765.178693 0.034035 FIRE: 23 16:29:54 -1765.178922 0.030689 FIRE: 24 16:29:54 -1765.179154 0.026940 FIRE: 25 16:29:54 -1765.179399 0.022413 FIRE: 26 16:29:54 -1765.179642 0.017083 FIRE: 27 16:29:54 -1765.179863 0.011017 FIRE: 28 16:29:54 -1765.180045 0.007959 FIRE: 29 16:29:54 -1765.180184 0.010064 FIRE: 30 16:29:54 -1765.180299 0.011760 FIRE: 31 16:29:54 -1765.180423 0.012692 FIRE: 32 16:29:54 -1765.180592 0.014724 FIRE: 33 16:29:54 -1765.180817 0.014656 FIRE: 34 16:29:54 -1765.181066 0.011712 FIRE: 35 16:29:54 -1765.181257 0.005922 FIRE: 36 16:29:54 -1765.181308 0.004725 FIRE: 37 16:29:54 -1765.181313 0.004517 FIRE: 38 16:29:54 -1765.181324 0.004113 FIRE: 39 16:29:54 -1765.181337 0.003530 FIRE: 40 16:29:54 -1765.181352 0.002880 FIRE: 41 16:29:54 -1765.181366 0.002248 FIRE: 42 16:29:54 -1765.181377 0.001563 FIRE: 43 16:29:54 -1765.181385 0.001281 FIRE: 44 16:29:54 -1765.181391 0.001692 FIRE: 45 16:29:54 -1765.181394 0.001915 FIRE: 46 16:29:54 -1765.181398 0.001935 FIRE: 47 16:29:54 -1765.181403 0.002086 FIRE: 48 16:29:54 -1765.181410 0.001845 FIRE: 49 16:29:54 -1765.181416 0.001208 FIRE: 50 16:29:54 -1765.181418 0.001287 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275184 Iterations: 289 Function evaluations: 563 Current VFE: 1.2751840953142164 Energy of Supercell: -1769.997491107071 Unrelaxed Cell Volume: 5905.008734454016 Current Relaxed Cell Volume: 5901.512323881368 Current Relaxation Volume: 3.4964105726485286 Current Cell: [[1.80712343e+01 0.00000000e+00 0.00000000e+00] [3.42060954e-05 1.80712318e+01 0.00000000e+00] [2.37436272e-05 5.35648299e-05 1.80712313e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:30:11 -1765.182312 0.001251 FIRE: 1 16:30:11 -1765.182313 0.001141 FIRE: 2 16:30:11 -1765.182313 0.000934 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 231 Function evaluations: 451 Current VFE: 1.2751826480407544 Energy of Supercell: -1769.997491107071 Unrelaxed Cell Volume: 5905.008734454016 Current Relaxed Cell Volume: 5901.512427886981 Current Relaxation Volume: 3.49630656703539 Current Cell: [[ 1.80712302e+01 0.00000000e+00 0.00000000e+00] [-2.77366459e-06 1.80712336e+01 0.00000000e+00] [ 2.15009974e-06 -6.66302748e-07 1.80712339e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:30:24 -1765.182313 0.000931 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275183 Iterations: 124 Function evaluations: 310 Step Time Energy fmax FIRE: 0 16:30:33 -1765.182313 0.000931 FIRE: 1 16:30:33 -1765.182314 0.000856 FIRE: 2 16:30:33 -1765.182314 0.000714 FIRE: 3 16:30:33 -1765.182315 0.000522 FIRE: 4 16:30:33 -1765.182316 0.000355 FIRE: 5 16:30:33 -1765.182316 0.000331 FIRE: 6 16:30:33 -1765.182316 0.000291 FIRE: 7 16:30:33 -1765.182317 0.000245 FIRE: 8 16:30:33 -1765.182317 0.000270 FIRE: 9 16:30:33 -1765.182317 0.000241 FIRE: 10 16:30:33 -1765.182317 0.000234 FIRE: 11 16:30:33 -1765.182317 0.000221 FIRE: 12 16:30:33 -1765.182317 0.000202 FIRE: 13 16:30:33 -1765.182317 0.000178 FIRE: 14 16:30:33 -1765.182317 0.000148 FIRE: 15 16:30:33 -1765.182317 0.000115 FIRE: 16 16:30:33 -1765.182317 0.000086 FIRE: 17 16:30:33 -1765.182317 0.000060 FIRE: 18 16:30:33 -1765.182317 0.000060 FIRE: 19 16:30:33 -1765.182317 0.000057 FIRE: 20 16:30:33 -1765.182317 0.000086 Optimization terminated successfully. Current function value: 1.275179 Iterations: 177 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2751788564030448 Vacancy Formation Energy (unrelaxed): 1.3968730061644692 Unrelaxed Cell Volume: 5905.008734454016 Relaxed Cell Volume: 5901.512427886981 Relaxation Volume: 3.49630656703539 Relaxed Cell Vector: [18.071235213406883, -2.7702452524521576e-06, 18.07123453680714, 2.193448496542665e-06, -6.745214678940125e-07, 18.071235352479498] Unrelaxed Cell Vector: [18.07480059564114, 0.0, 18.07480059564114, 0.0, 0.0, 18.07480059564114] Relaxed Cell: [[ 1.80712352e+01 0.00000000e+00 0.00000000e+00] [-2.77024525e-06 1.80712345e+01 0.00000000e+00] [ 2.19344850e-06 -6.74521468e-07 1.80712354e+01]] Unrelaxed Cell: [[18.0748006 0. 0. ] [ 0. 18.0748006 0. ] [ 0. 0. 18.0748006]] Supercell Size: 6 Unrelaxed Cell: [[21.68976071 0. 0. ] [ 0. 21.68976071 0. ] [ 0. 0. 21.68976071]] Unrelaxed Cell Vector: [21.68976071476937, 0.0, 21.68976071476937, 0.0, 0.0, 21.68976071476937] Unrelaxed Cell Energy: -3058.555664636487 Energy of Unrelaxed Cell With Vacancy: -3058.555664636487 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:30:46 -3053.618797 0.354851 FIRE: 1 16:30:46 -3053.634175 0.326791 FIRE: 2 16:30:46 -3053.660024 0.272662 FIRE: 3 16:30:46 -3053.688311 0.196505 FIRE: 4 16:30:46 -3053.710833 0.104765 FIRE: 5 16:30:46 -3053.722496 0.072784 FIRE: 6 16:30:46 -3053.723959 0.076659 FIRE: 7 16:30:46 -3053.724538 0.074030 FIRE: 8 16:30:46 -3053.725633 0.068854 FIRE: 9 16:30:46 -3053.727127 0.061295 FIRE: 10 16:30:46 -3053.728861 0.051869 FIRE: 11 16:30:46 -3053.730658 0.045110 FIRE: 12 16:30:46 -3053.732341 0.037459 FIRE: 13 16:30:46 -3053.733764 0.029182 FIRE: 14 16:30:46 -3053.734920 0.019725 FIRE: 15 16:30:46 -3053.735670 0.017953 FIRE: 16 16:30:46 -3053.736017 0.032280 FIRE: 17 16:30:46 -3053.736152 0.042936 FIRE: 18 16:30:46 -3053.736207 0.042319 FIRE: 19 16:30:46 -3053.736314 0.041096 FIRE: 20 16:30:46 -3053.736466 0.039286 FIRE: 21 16:30:46 -3053.736656 0.036920 FIRE: 22 16:30:46 -3053.736872 0.034038 FIRE: 23 16:30:46 -3053.737102 0.030692 FIRE: 24 16:30:46 -3053.737335 0.026942 FIRE: 25 16:30:46 -3053.737581 0.022416 FIRE: 26 16:30:46 -3053.737825 0.017087 FIRE: 27 16:30:46 -3053.738048 0.011024 FIRE: 28 16:30:46 -3053.738233 0.007971 FIRE: 29 16:30:46 -3053.738376 0.010082 FIRE: 30 16:30:46 -3053.738497 0.011777 FIRE: 31 16:30:46 -3053.738631 0.012723 FIRE: 32 16:30:46 -3053.738815 0.014733 FIRE: 33 16:30:46 -3053.739062 0.014681 FIRE: 34 16:30:46 -3053.739340 0.011754 FIRE: 35 16:30:47 -3053.739571 0.005989 FIRE: 36 16:30:47 -3053.739669 0.004645 FIRE: 37 16:30:47 -3053.739675 0.004437 FIRE: 38 16:30:47 -3053.739687 0.004033 FIRE: 39 16:30:47 -3053.739704 0.003451 FIRE: 40 16:30:47 -3053.739722 0.002731 FIRE: 41 16:30:47 -3053.739741 0.002102 FIRE: 42 16:30:47 -3053.739758 0.001424 FIRE: 43 16:30:47 -3053.739773 0.001511 FIRE: 44 16:30:47 -3053.739787 0.001684 FIRE: 45 16:30:47 -3053.739801 0.001866 FIRE: 46 16:30:47 -3053.739817 0.002022 FIRE: 47 16:30:47 -3053.739836 0.002187 FIRE: 48 16:30:47 -3053.739858 0.001933 FIRE: 49 16:30:47 -3053.739880 0.001257 FIRE: 50 16:30:47 -3053.739897 0.001511 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275255 Iterations: 269 Function evaluations: 526 Current VFE: 1.275254881132696 Energy of Supercell: -3058.555664636487 Unrelaxed Cell Volume: 10203.855093136548 Current Relaxed Cell Volume: 10200.356547323885 Current Relaxation Volume: 3.4985458126629965 Current Cell: [[2.16872796e+01 0.00000000e+00 0.00000000e+00] [3.18072100e-05 2.16872814e+01 0.00000000e+00] [8.64353102e-05 2.46841569e-05 2.16872837e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:31:05 -3053.740415 0.001495 FIRE: 1 16:31:05 -3053.740416 0.001371 FIRE: 2 16:31:05 -3053.740418 0.001138 FIRE: 3 16:31:05 -3053.740421 0.000825 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 255 Function evaluations: 511 Current VFE: 1.275248774738884 Energy of Supercell: -3058.555664636487 Unrelaxed Cell Volume: 10203.855093136548 Current Relaxed Cell Volume: 10200.3556565464 Current Relaxation Volume: 3.499436590147525 Current Cell: [[ 2.16872801e+01 0.00000000e+00 0.00000000e+00] [-1.21332126e-07 2.16872813e+01 0.00000000e+00] [ 1.59763038e-06 8.40929110e-07 2.16872814e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 16:31:23 -3053.740421 0.000825 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.275249 Iterations: 93 Function evaluations: 254 Step Time Energy fmax FIRE: 0 16:31:32 -3053.740421 0.000825 FIRE: 1 16:31:32 -3053.740422 0.000774 FIRE: 2 16:31:32 -3053.740423 0.000678 FIRE: 3 16:31:32 -3053.740425 0.000545 FIRE: 4 16:31:32 -3053.740427 0.000484 FIRE: 5 16:31:32 -3053.740430 0.000441 FIRE: 6 16:31:32 -3053.740433 0.000419 FIRE: 7 16:31:32 -3053.740436 0.000390 FIRE: 8 16:31:32 -3053.740439 0.000353 FIRE: 9 16:31:32 -3053.740442 0.000303 FIRE: 10 16:31:32 -3053.740446 0.000231 FIRE: 11 16:31:32 -3053.740448 0.000169 FIRE: 12 16:31:32 -3053.740450 0.000106 FIRE: 13 16:31:32 -3053.740450 0.000119 FIRE: 14 16:31:32 -3053.740450 0.000114 FIRE: 15 16:31:32 -3053.740450 0.000104 FIRE: 16 16:31:32 -3053.740450 0.000091 FIRE: 17 16:31:32 -3053.740450 0.000075 FIRE: 18 16:31:32 -3053.740450 0.000058 FIRE: 19 16:31:32 -3053.740450 0.000054 FIRE: 20 16:31:32 -3053.740450 0.000050 Optimization terminated successfully. Current function value: 1.275219 Iterations: 193 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.2752194343493102 Vacancy Formation Energy (unrelaxed): 1.3968730061847054 Unrelaxed Cell Volume: 10203.855093136548 Relaxed Cell Volume: 10200.3556565464 Relaxation Volume: 3.499436590147525 Relaxed Cell Vector: [21.68728588986874, -1.2102988820414795e-07, 21.687285975918208, 1.646462321755391e-06, 8.65398646657148e-07, 21.687287984399077] Unrelaxed Cell Vector: [21.68976071476937, 0.0, 21.68976071476937, 0.0, 0.0, 21.68976071476937] Relaxed Cell: [[ 2.16872859e+01 0.00000000e+00 0.00000000e+00] [-1.21029888e-07 2.16872860e+01 0.00000000e+00] [ 1.64646232e-06 8.65398647e-07 2.16872880e+01]] Unrelaxed Cell: [[21.68976071 0. 0. ] [ 0. 21.68976071 0. ] [ 0. 0. 21.68976071]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.396873006163446, 1.3968730061644692, 1.3968730061847054] Formation Energy By Size: [1.275215271775096, 1.2751788564030448, 1.2752194343493102] Relaxation Volume By Size: [3.4978595263614807, 3.49630656703539, 3.499436590147525] [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: [1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -1.34214601e-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: [1.27521527 1.27517886] Fitting Results: (array([1.27514065, 0.00477579]), 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: [3.49785953 3.49630657] Fitting Results: (array([3.49467723, 0.2036668 ]), 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: [1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -6.00426821e-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: [1.27517886 1.27521943] Fitting Results: (array([ 1.27527517, -0.01203961]), 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: [3.49630657 3.49943659] Fitting Results: (array([ 3.50373607, -0.92868818]), 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: [1.39687301 1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -1.62690587e-09]), array([1.19521436e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.27521527 1.27517886 1.27521943] Fitting Results: (array([1.27519981e+00, 4.99665771e-04]), array([9.80813379e-10]), 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: [3.49785953 3.49630657 3.49943659] Fitting Results: (array([ 3.49866141, -0.08428874]), array([4.44771876e-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: [1.39687301 1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -3.14626298e-08, 1.03579152e-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: [1.27521527 1.27517886 1.27521943] Fitting Results: (array([ 1.27538386, -0.08496899, 0.29671714]), 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: [3.49785953 3.49630657 3.49943659] Fitting Results: (array([ 3.51105514, -5.83977919, 19.98104092]), 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: [1.39687301 1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -1.73743623e-08, 2.00219142e-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: [1.27521527 1.27517886 1.27521943] Fitting Results: (array([ 1.27535221, -0.04461115, 0.57355608]), 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: [3.49785953 3.49630657 3.49943659] Fitting Results: (array([ 3.5089236 , -3.12206773, 38.62347572]), 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: [1.39687301 1.39687301 1.39687301] Fitting Results: (array([ 1.39687301e+00, -1.27466119e-08, 5.33859494e-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: [1.27521527 1.27517886 1.27521943] Fitting Results: (array([ 1.27533181, -0.03135431, 1.5293161 ]), 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: [3.49785953 3.49630657 3.49943659] Fitting Results: (array([ 3.50755032, -2.22934686, 102.98470491]), 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: [[1.3968730061655417, 1.396873006212503], [1.3968730061861956], [1.3968730062504442], [1.3968730062393946], [1.3968730062322747]] Formation Energy Fits By Size: [[1.2751406501110563, 1.2752751732864878], [1.2751998148853831], [1.2753838608851813], [1.2753522076801], [1.2753318146235113]] Relaxation Volume Fits By Size: [[3.4946772326604725, 3.5037360724444144], [3.4986614101805236], [3.511055135051306], [3.5089235966560843], [3.507550320774493]] [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" 1.396873006212503 "source-unit" "eV" "source-std-uncert-value" 2.934038957394202e-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" 3.614960119128228 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960119128228 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539994982213679 "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" 3.614960119128228 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960119128228 "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" [ "Cu" ] } } { "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" 1.2752751732864878 "source-unit" "eV" "source-std-uncert-value" 0.0001125782064616249 } "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" 3.614960119128228 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960119128228 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.539994982213679 "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" 3.614960119128228 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614960119128228 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5037360724444144 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010878648320555717 } "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" 3.614960119128228 "source-unit" "angstrom" } "host-b" { "source-value" 3.614960119128228 "source-unit" "angstrom" } "host-c" { "source-value" 3.614960119128228 "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" [ "Cu" ] } } ]