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: W bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 [3.180568918585777] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.90284459 0. 0. ] [ 0. 15.90284459 0. ] [ 0. 0. 15.90284459]] Unrelaxed Cell Vector: [15.902844592928885, 0.0, 15.902844592928885, 0.0, 0.0, 15.902844592928885] Unrelaxed Cell Energy: -2069.4902534235102 Energy of Unrelaxed Cell With Vacancy: -2069.4902534235102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:42 -2052.934331* 1.9847 FIRE: 1 18:32:42 -2053.242775* 1.6176 FIRE: 2 18:32:42 -2053.666357* 1.0343 FIRE: 3 18:32:42 -2054.053624* 0.7323 FIRE: 4 18:32:42 -2054.376640* 0.6515 FIRE: 5 18:32:42 -2054.630500* 0.4620 FIRE: 6 18:32:42 -2054.782139* 0.3714 FIRE: 7 18:32:42 -2054.844900* 0.5461 FIRE: 8 18:32:42 -2054.864652* 0.5073 FIRE: 9 18:32:42 -2054.900453* 0.4334 FIRE: 10 18:32:42 -2054.945849* 0.3322 FIRE: 11 18:32:42 -2054.993251* 0.2702 FIRE: 12 18:32:42 -2055.035745* 0.2156 FIRE: 13 18:32:42 -2055.068540* 0.1446 FIRE: 14 18:32:42 -2055.089666* 0.1399 FIRE: 15 18:32:42 -2055.100194* 0.1414 FIRE: 16 18:32:42 -2055.099839* 0.1724 FIRE: 17 18:32:42 -2055.100559* 0.1708 FIRE: 18 18:32:42 -2055.101952* 0.1677 FIRE: 19 18:32:42 -2055.103928* 0.1631 FIRE: 20 18:32:42 -2055.106363* 0.1568 FIRE: 21 18:32:42 -2055.109107* 0.1490 FIRE: 22 18:32:42 -2055.111997* 0.1395 FIRE: 23 18:32:42 -2055.114871* 0.1284 FIRE: 24 18:32:42 -2055.117854* 0.1141 FIRE: 25 18:32:42 -2055.120725* 0.0961 FIRE: 26 18:32:42 -2055.123225* 0.0736 FIRE: 27 18:32:42 -2055.125125* 0.0466 FIRE: 28 18:32:42 -2055.126350* 0.0349 FIRE: 29 18:32:42 -2055.127060* 0.0428 FIRE: 30 18:32:42 -2055.127598* 0.0504 FIRE: 31 18:32:42 -2055.128336* 0.0628 FIRE: 32 18:32:42 -2055.129469* 0.0717 FIRE: 33 18:32:42 -2055.130796* 0.0655 FIRE: 34 18:32:42 -2055.131631* 0.0429 FIRE: 35 18:32:42 -2055.131700* 0.0416 FIRE: 36 18:32:42 -2055.131831* 0.0390 FIRE: 37 18:32:42 -2055.132006* 0.0353 FIRE: 38 18:32:42 -2055.132203* 0.0306 FIRE: 39 18:32:42 -2055.132401* 0.0252 FIRE: 40 18:32:42 -2055.132579* 0.0193 FIRE: 41 18:32:42 -2055.132722* 0.0135 FIRE: 42 18:32:42 -2055.132828* 0.0107 FIRE: 43 18:32:42 -2055.132885* 0.0083 FIRE: 44 18:32:42 -2055.132892* 0.0111 FIRE: 45 18:32:42 -2055.132895* 0.0110 FIRE: 46 18:32:42 -2055.132901* 0.0108 FIRE: 47 18:32:42 -2055.132909* 0.0104 FIRE: 48 18:32:42 -2055.132919* 0.0099 FIRE: 49 18:32:42 -2055.132931* 0.0094 FIRE: 50 18:32:42 -2055.132943* 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.068910 Iterations: 384 Function evaluations: 704 Current VFE: 6.068910286531718 Energy of Supercell: -2069.4902534235102 Unrelaxed Cell Volume: 4021.8368106125863 Current Relaxed Cell Volume: 4015.3793829582105 Current Relaxation Volume: 6.457427654375806 Current Cell: [[1.58943294e+01 0.00000000e+00 0.00000000e+00] [3.04616282e-05 1.58943269e+01 0.00000000e+00] [5.49898453e-05 4.43129665e-05 1.58943303e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:48 -2055.143382* 0.0086 FIRE: 1 18:32:48 -2055.143404* 0.0077 FIRE: 2 18:32:48 -2055.143436* 0.0058 FIRE: 3 18:32:48 -2055.143461* 0.0034 FIRE: 4 18:32:48 -2055.143473* 0.0047 FIRE: 5 18:32:48 -2055.143475* 0.0055 FIRE: 6 18:32:48 -2055.143476* 0.0053 FIRE: 7 18:32:48 -2055.143479* 0.0049 FIRE: 8 18:32:49 -2055.143482* 0.0043 FIRE: 9 18:32:49 -2055.143486* 0.0035 FIRE: 10 18:32:49 -2055.143489* 0.0026 FIRE: 11 18:32:49 -2055.143492* 0.0020 FIRE: 12 18:32:49 -2055.143494* 0.0015 FIRE: 13 18:32:49 -2055.143495* 0.0013 FIRE: 14 18:32:49 -2055.143495* 0.0016 FIRE: 15 18:32:49 -2055.143496* 0.0016 FIRE: 16 18:32:49 -2055.143496* 0.0016 FIRE: 17 18:32:49 -2055.143496* 0.0015 FIRE: 18 18:32:49 -2055.143496* 0.0014 FIRE: 19 18:32:49 -2055.143496* 0.0014 FIRE: 20 18:32:49 -2055.143497* 0.0013 FIRE: 21 18:32:49 -2055.143497* 0.0011 FIRE: 22 18:32:49 -2055.143497* 0.0010 FIRE: 23 18:32:49 -2055.143498* 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.068795 Iterations: 232 Function evaluations: 458 Current VFE: 6.068794676196376 Energy of Supercell: -2069.4902534235102 Unrelaxed Cell Volume: 4021.8368106125863 Current Relaxed Cell Volume: 4015.3778061227363 Current Relaxation Volume: 6.459004489850031 Current Cell: [[1.58943258e+01 0.00000000e+00 0.00000000e+00] [2.04850964e-07 1.58943275e+01 0.00000000e+00] [7.58897027e-07 8.69907816e-07 1.58943272e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:52 -2055.143498* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.068795 Iterations: 114 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:55 -2055.143498* 0.0009 FIRE: 1 18:32:55 -2055.143498* 0.0008 FIRE: 2 18:32:55 -2055.143498* 0.0006 FIRE: 3 18:32:55 -2055.143499* 0.0005 FIRE: 4 18:32:55 -2055.143499* 0.0005 FIRE: 5 18:32:55 -2055.143499* 0.0004 FIRE: 6 18:32:55 -2055.143499* 0.0004 FIRE: 7 18:32:55 -2055.143500* 0.0002 FIRE: 8 18:32:55 -2055.143500* 0.0001 FIRE: 9 18:32:55 -2055.143500* 0.0001 FIRE: 10 18:32:55 -2055.143500* 0.0001 FIRE: 11 18:32:55 -2055.143500* 0.0001 FIRE: 12 18:32:55 -2055.143500* 0.0001 FIRE: 13 18:32:55 -2055.143500* 0.0001 FIRE: 14 18:32:55 -2055.143500* 0.0001 FIRE: 15 18:32:55 -2055.143500* 0.0001 FIRE: 16 18:32:55 -2055.143500* 0.0001 FIRE: 17 18:32:55 -2055.143500* 0.0001 FIRE: 18 18:32:55 -2055.143500* 0.0001 FIRE: 19 18:32:55 -2055.143500* 0.0000 FIRE: 20 18:32:55 -2055.143500* 0.0000 Optimization terminated successfully. Current function value: 6.068793 Iterations: 188 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 6.068792791890701 Vacancy Formation Energy (unrelaxed): 8.277961013690856 Unrelaxed Cell Volume: 4021.8368106125863 Relaxed Cell Volume: 4015.3778061227363 Relaxation Volume: 6.459004489850031 Relaxed Cell Vector: [15.894328746477678, 2.1034745625653884e-07, 15.89432665527846, 7.554835232664639e-07, 8.880549025436947e-07, 15.894327856894762] Unrelaxed Cell Vector: [15.902844592928885, 0.0, 15.902844592928885, 0.0, 0.0, 15.902844592928885] Relaxed Cell: [[1.58943287e+01 0.00000000e+00 0.00000000e+00] [2.10347456e-07 1.58943267e+01 0.00000000e+00] [7.55483523e-07 8.88054903e-07 1.58943279e+01]] Unrelaxed Cell: [[15.90284459 0. 0. ] [ 0. 15.90284459 0. ] [ 0. 0. 15.90284459]] Supercell Size: 6 Unrelaxed Cell: [[19.08341351 0. 0. ] [ 0. 19.08341351 0. ] [ 0. 0. 19.08341351]] Unrelaxed Cell Vector: [19.08341351151466, 0.0, 19.08341351151466, 0.0, 0.0, 19.08341351151466] Unrelaxed Cell Energy: -3576.079157915715 Energy of Unrelaxed Cell With Vacancy: -3576.079157915715 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:06 -3559.523236* 1.9847 FIRE: 1 18:33:06 -3559.831678* 1.6176 FIRE: 2 18:33:06 -3560.255253* 1.0343 FIRE: 3 18:33:06 -3560.642515* 0.7322 FIRE: 4 18:33:06 -3560.965559* 0.6516 FIRE: 5 18:33:06 -3561.219425* 0.4622 FIRE: 6 18:33:06 -3561.371050* 0.3736 FIRE: 7 18:33:06 -3561.434128* 0.5464 FIRE: 8 18:33:06 -3561.453937* 0.5077 FIRE: 9 18:33:06 -3561.489912* 0.4340 FIRE: 10 18:33:06 -3561.535751* 0.3330 FIRE: 11 18:33:06 -3561.584165* 0.2700 FIRE: 12 18:33:06 -3561.628741* 0.2156 FIRE: 13 18:33:06 -3561.665381* 0.1456 FIRE: 14 18:33:06 -3561.692807* 0.1405 FIRE: 15 18:33:06 -3561.713418* 0.1443 FIRE: 16 18:33:06 -3561.726829* 0.1607 FIRE: 17 18:33:07 -3561.734143* 0.2650 FIRE: 18 18:33:07 -3561.735401* 0.2605 FIRE: 19 18:33:07 -3561.737829* 0.2515 FIRE: 20 18:33:07 -3561.741255* 0.2383 FIRE: 21 18:33:07 -3561.745447* 0.2213 FIRE: 22 18:33:07 -3561.750132* 0.2008 FIRE: 23 18:33:07 -3561.755022* 0.1773 FIRE: 24 18:33:07 -3561.759844* 0.1517 FIRE: 25 18:33:07 -3561.764820* 0.1216 FIRE: 26 18:33:07 -3561.769623* 0.0877 FIRE: 27 18:33:07 -3561.773923* 0.0732 FIRE: 28 18:33:07 -3561.777521* 0.0660 FIRE: 29 18:33:07 -3561.780509* 0.0643 FIRE: 30 18:33:07 -3561.783293* 0.0605 FIRE: 31 18:33:07 -3561.786401* 0.0597 FIRE: 32 18:33:07 -3561.790105* 0.0634 FIRE: 33 18:33:07 -3561.794007* 0.0534 FIRE: 34 18:33:07 -3561.796935* 0.0306 FIRE: 35 18:33:07 -3561.797607* 0.0229 FIRE: 36 18:33:07 -3561.797727* 0.0222 FIRE: 37 18:33:07 -3561.797945* 0.0209 FIRE: 38 18:33:07 -3561.798222* 0.0190 FIRE: 39 18:33:07 -3561.798512* 0.0167 FIRE: 40 18:33:07 -3561.798770* 0.0138 FIRE: 41 18:33:07 -3561.798965* 0.0114 FIRE: 42 18:33:07 -3561.799084* 0.0132 FIRE: 43 18:33:07 -3561.799136* 0.0149 FIRE: 44 18:33:07 -3561.799129* 0.0150 FIRE: 45 18:33:07 -3561.799134* 0.0147 FIRE: 46 18:33:07 -3561.799144* 0.0142 FIRE: 47 18:33:07 -3561.799158* 0.0134 FIRE: 48 18:33:07 -3561.799174* 0.0124 FIRE: 49 18:33:07 -3561.799193* 0.0112 FIRE: 50 18:33:07 -3561.799212* 0.0099 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.995705 Iterations: 276 Function evaluations: 527 Current VFE: 5.995704579614994 Energy of Supercell: -3576.079157915715 Unrelaxed Cell Volume: 6949.734008738555 Current Relaxed Cell Volume: 6943.160165642824 Current Relaxation Volume: 6.573843095730808 Current Cell: [[1.90773978e+01 0.00000000e+00 0.00000000e+00] [4.82656895e-05 1.90773963e+01 0.00000000e+00] [3.98729777e-05 8.60237608e-05 1.90773895e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:32 -3561.805492* 0.0073 FIRE: 1 18:33:32 -3561.805512* 0.0060 FIRE: 2 18:33:32 -3561.805536* 0.0036 FIRE: 3 18:33:32 -3561.805548* 0.0026 FIRE: 4 18:33:32 -3561.805549* 0.0036 FIRE: 5 18:33:32 -3561.805550* 0.0034 FIRE: 6 18:33:32 -3561.805553* 0.0031 FIRE: 7 18:33:32 -3561.805557* 0.0028 FIRE: 8 18:33:32 -3561.805561* 0.0023 FIRE: 9 18:33:32 -3561.805564* 0.0018 FIRE: 10 18:33:32 -3561.805567* 0.0016 FIRE: 11 18:33:32 -3561.805568* 0.0016 FIRE: 12 18:33:32 -3561.805569* 0.0021 FIRE: 13 18:33:32 -3561.805571* 0.0025 FIRE: 14 18:33:32 -3561.805573* 0.0025 FIRE: 15 18:33:32 -3561.805577* 0.0022 FIRE: 16 18:33:32 -3561.805580* 0.0014 FIRE: 17 18:33:32 -3561.805582* 0.0005 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.995615 Iterations: 258 Function evaluations: 496 Current VFE: 5.995615187639032 Energy of Supercell: -3576.079157915715 Unrelaxed Cell Volume: 6949.734008738555 Current Relaxed Cell Volume: 6943.164883605808 Current Relaxation Volume: 6.569125132746194 Current Cell: [[1.90774001e+01 0.00000000e+00 0.00000000e+00] [4.67962143e-07 1.90773978e+01 0.00000000e+00] [5.88788116e-07 8.99370940e-07 1.90773986e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:52 -3561.805582* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.995615 Iterations: 122 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:02 -3561.805582* 0.0005 FIRE: 1 18:34:02 -3561.805582* 0.0004 FIRE: 2 18:34:02 -3561.805582* 0.0003 FIRE: 3 18:34:02 -3561.805582* 0.0003 FIRE: 4 18:34:02 -3561.805582* 0.0003 FIRE: 5 18:34:02 -3561.805582* 0.0003 FIRE: 6 18:34:02 -3561.805582* 0.0003 FIRE: 7 18:34:03 -3561.805582* 0.0002 FIRE: 8 18:34:03 -3561.805582* 0.0002 FIRE: 9 18:34:03 -3561.805582* 0.0002 FIRE: 10 18:34:03 -3561.805582* 0.0002 FIRE: 11 18:34:03 -3561.805582* 0.0002 FIRE: 12 18:34:03 -3561.805582* 0.0002 FIRE: 13 18:34:03 -3561.805582* 0.0002 FIRE: 14 18:34:03 -3561.805582* 0.0001 FIRE: 15 18:34:03 -3561.805582* 0.0001 FIRE: 16 18:34:03 -3561.805582* 0.0001 FIRE: 17 18:34:03 -3561.805582* 0.0001 FIRE: 18 18:34:03 -3561.805582* 0.0001 FIRE: 19 18:34:03 -3561.805582* 0.0001 FIRE: 20 18:34:03 -3561.805582* 0.0001 Optimization terminated successfully. Current function value: 5.995614 Iterations: 181 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 5.995614469544307 Vacancy Formation Energy (unrelaxed): 8.277961013693584 Unrelaxed Cell Volume: 6949.734008738555 Relaxed Cell Volume: 6943.164883605808 Relaxation Volume: 6.569125132746194 Relaxed Cell Vector: [19.07739818168869, 4.865268385964285e-07, 19.077399364563924, 5.925195023205298e-07, 8.935152438101419e-07, 19.07740012020676] Unrelaxed Cell Vector: [19.08341351151466, 0.0, 19.08341351151466, 0.0, 0.0, 19.08341351151466] Relaxed Cell: [[1.90773982e+01 0.00000000e+00 0.00000000e+00] [4.86526839e-07 1.90773994e+01 0.00000000e+00] [5.92519502e-07 8.93515244e-07 1.90774001e+01]] Unrelaxed Cell: [[19.08341351 0. 0. ] [ 0. 19.08341351 0. ] [ 0. 0. 19.08341351]] Supercell Size: 7 Unrelaxed Cell: [[22.26398243 0. 0. ] [ 0. 22.26398243 0. ] [ 0. 0. 22.26398243]] Unrelaxed Cell Vector: [22.263982430100437, 0.0, 22.263982430100437, 0.0, 0.0, 22.263982430100437] Unrelaxed Cell Energy: -5678.68125539404 Energy of Unrelaxed Cell With Vacancy: -5678.68125539404 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:15 -5662.125333* 1.9847 FIRE: 1 18:34:15 -5662.433776* 1.6176 FIRE: 2 18:34:16 -5662.857350* 1.0343 FIRE: 3 18:34:16 -5663.244610* 0.7322 FIRE: 4 18:34:16 -5663.567644* 0.6516 FIRE: 5 18:34:16 -5663.821495* 0.4622 FIRE: 6 18:34:16 -5663.973108* 0.3736 FIRE: 7 18:34:16 -5664.036162* 0.5465 FIRE: 8 18:34:16 -5664.055972* 0.5077 FIRE: 9 18:34:16 -5664.091950* 0.4340 FIRE: 10 18:34:16 -5664.137796* 0.3331 FIRE: 11 18:34:16 -5664.186222* 0.2700 FIRE: 12 18:34:16 -5664.230815* 0.2156 FIRE: 13 18:34:16 -5664.267504* 0.1455 FIRE: 14 18:34:16 -5664.295101* 0.1407 FIRE: 15 18:34:16 -5664.316317* 0.1447 FIRE: 16 18:34:16 -5664.331469* 0.1601 FIRE: 17 18:34:16 -5664.342758* 0.2646 FIRE: 18 18:34:16 -5664.354554* 0.3317 FIRE: 19 18:34:16 -5664.371549* 0.3357 FIRE: 20 18:34:16 -5664.393896* 0.2609 FIRE: 21 18:34:16 -5664.413999* 0.1158 FIRE: 22 18:34:16 -5664.422717* 0.1065 FIRE: 23 18:34:16 -5664.424440* 0.0980 FIRE: 24 18:34:16 -5664.427466* 0.0820 FIRE: 25 18:34:16 -5664.431111* 0.0604 FIRE: 26 18:34:16 -5664.434662* 0.0359 FIRE: 27 18:34:16 -5664.437617* 0.0478 FIRE: 28 18:34:16 -5664.439795* 0.0636 FIRE: 29 18:34:16 -5664.441250* 0.0687 FIRE: 30 18:34:16 -5664.442144* 0.0608 FIRE: 31 18:34:16 -5664.442360* 0.0391 FIRE: 32 18:34:16 -5664.442424* 0.0381 FIRE: 33 18:34:16 -5664.442547* 0.0361 FIRE: 34 18:34:16 -5664.442717* 0.0332 FIRE: 35 18:34:16 -5664.442918* 0.0295 FIRE: 36 18:34:16 -5664.443132* 0.0250 FIRE: 37 18:34:16 -5664.443340* 0.0199 FIRE: 38 18:34:17 -5664.443523* 0.0143 FIRE: 39 18:34:17 -5664.443678* 0.0082 FIRE: 40 18:34:17 -5664.443779* 0.0066 FIRE: 41 18:34:17 -5664.443803* 0.0065 FIRE: 42 18:34:17 -5664.443804* 0.0065 FIRE: 43 18:34:17 -5664.443806* 0.0063 FIRE: 44 18:34:17 -5664.443809* 0.0061 FIRE: 45 18:34:17 -5664.443813* 0.0058 FIRE: 46 18:34:17 -5664.443818* 0.0054 FIRE: 47 18:34:17 -5664.443823* 0.0050 FIRE: 48 18:34:17 -5664.443829* 0.0045 FIRE: 49 18:34:17 -5664.443836* 0.0043 FIRE: 50 18:34:17 -5664.443843* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.955434 Iterations: 470 Function evaluations: 842 Current VFE: 5.955433888870175 Energy of Supercell: -5678.68125539404 Unrelaxed Cell Volume: 11035.920208320947 Current Relaxed Cell Volume: 11029.300057703844 Current Relaxation Volume: 6.620150617103718 Current Cell: [[ 2.22595294e+01 0.00000000e+00 0.00000000e+00] [-4.93981351e-07 2.22595294e+01 0.00000000e+00] [-2.51271725e-07 4.92027257e-07 2.22595302e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:01 -5664.447860* 0.0040 FIRE: 1 18:35:01 -5664.447870* 0.0037 FIRE: 2 18:35:01 -5664.447886* 0.0032 FIRE: 3 18:35:01 -5664.447904* 0.0025 FIRE: 4 18:35:01 -5664.447921* 0.0019 FIRE: 5 18:35:01 -5664.447936* 0.0017 FIRE: 6 18:35:01 -5664.447949* 0.0011 FIRE: 7 18:35:01 -5664.447957* 0.0006 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.955338 Iterations: 136 Function evaluations: 313 Current VFE: 5.955337536739535 Energy of Supercell: -5678.68125539404 Unrelaxed Cell Volume: 11035.920208320947 Current Relaxed Cell Volume: 11029.298710081574 Current Relaxation Volume: 6.621498239373977 Current Cell: [[ 2.22595296e+01 0.00000000e+00 0.00000000e+00] [-5.05707598e-07 2.22595284e+01 0.00000000e+00] [-2.44758381e-07 5.05565695e-07 2.22595284e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:13 -5664.447957* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.955338 Iterations: 122 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:21 -5664.447957* 0.0006 FIRE: 1 18:35:21 -5664.447958* 0.0006 FIRE: 2 18:35:21 -5664.447959* 0.0005 FIRE: 3 18:35:21 -5664.447960* 0.0005 FIRE: 4 18:35:21 -5664.447961* 0.0005 FIRE: 5 18:35:21 -5664.447962* 0.0005 FIRE: 6 18:35:21 -5664.447963* 0.0004 FIRE: 7 18:35:21 -5664.447963* 0.0005 FIRE: 8 18:35:21 -5664.447964* 0.0004 FIRE: 9 18:35:21 -5664.447964* 0.0003 FIRE: 10 18:35:21 -5664.447964* 0.0003 FIRE: 11 18:35:21 -5664.447964* 0.0003 FIRE: 12 18:35:21 -5664.447964* 0.0002 FIRE: 13 18:35:21 -5664.447964* 0.0002 FIRE: 14 18:35:21 -5664.447964* 0.0001 FIRE: 15 18:35:21 -5664.447964* 0.0001 FIRE: 16 18:35:21 -5664.447964* 0.0001 FIRE: 17 18:35:21 -5664.447964* 0.0001 FIRE: 18 18:35:21 -5664.447964* 0.0001 FIRE: 19 18:35:21 -5664.447964* 0.0001 FIRE: 20 18:35:21 -5664.447964* 0.0001 Optimization terminated successfully. Current function value: 5.955330 Iterations: 192 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 5.955330025542935 Vacancy Formation Energy (unrelaxed): 8.27796101369131 Unrelaxed Cell Volume: 11035.920208320947 Relaxed Cell Volume: 11029.298710081574 Relaxation Volume: 6.621498239373977 Relaxed Cell Vector: [22.259528804528117, -5.113353774371479e-07, 22.259529408708133, -2.485207533324062e-07, 5.270036969621963e-07, 22.259527267524057] Unrelaxed Cell Vector: [22.263982430100437, 0.0, 22.263982430100437, 0.0, 0.0, 22.263982430100437] Relaxed Cell: [[ 2.22595288e+01 0.00000000e+00 0.00000000e+00] [-5.11335377e-07 2.22595294e+01 0.00000000e+00] [-2.48520753e-07 5.27003697e-07 2.22595273e+01]] Unrelaxed Cell: [[22.26398243 0. 0. ] [ 0. 22.26398243 0. ] [ 0. 0. 22.26398243]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [8.277961013690856, 8.277961013693584, 8.27796101369131] Formation Energy By Size: [6.068792791890701, 5.995614469544307, 5.955330025542935] Relaxation Volume By Size: [6.459004489850031, 6.569125132746194, 6.621498239373977] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [8.27796101 8.27796101] Fitting Results: (array([ 8.27796101e+00, -8.09463751e-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: [6.06879279 5.99561447] Fitting Results: (array([ 5.8950948 , 21.71224949]), 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: [6.45900449 6.56912513] Fitting Results: (array([ 6.72038975, -32.67315778]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.27796101 8.27796101] Fitting Results: (array([8.27796101e+00, 1.32628831e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [5.99561447 5.95533003] Fitting Results: (array([ 5.88681475, 23.50073927]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.56912513 6.62149824] Fitting Results: (array([ 6.71057376, -30.55290334]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.27796101 8.27796101 8.27796101] Fitting Results: (array([ 8.27796101e+00, -1.89353917e-10]), array([3.79190679e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.06879279 5.99561447 5.95533003] Fitting Results: (array([ 5.89138287, 22.23138367]), array([2.65919184e-06]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [6.45900449 6.56912513 6.62149824] Fitting Results: (array([ 6.71598927, -32.05772426]), array([3.73725479e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [8.27796101 8.27796101 8.27796101] Fitting Results: (array([ 8.27796101e+00, 1.27807852e-08, -5.52918833e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.06879279 5.99561447 5.95533003] Fitting Results: (array([ 5.87813406, 33.09290463, -46.30281453]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [6.45900449 6.56912513 6.62149824] Fitting Results: (array([ 6.7002828 , -19.18139232, -54.89198168]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [8.27796101 8.27796101 8.27796101] Fitting Results: (array([ 8.27796101e+00, 6.55159526e-09, -1.29618351e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.06879279 5.99561447 5.95533003] Fitting Results: (array([ 5.88051601, 27.87642417, -108.54566892]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [6.45900449 6.56912513 6.62149824] Fitting Results: (array([ 6.70310661, -25.36552936, -128.68087891]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [8.27796101 8.27796101 8.27796101] Fitting Results: (array([ 8.27796101e+00, 4.49564742e-09, -4.20037529e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.06879279 5.99561447 5.95533003] Fitting Results: (array([ 5.88206702, 26.15472167, -351.7499972 ]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [6.45900449 6.56912513 6.62149824] Fitting Results: (array([ 6.70494532, -27.40660748, -416.99958409]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[8.277961013697333, 8.277961013687444], [8.2779610136929], [8.277961013677075], [8.27796101367992], [8.277961013681777]] Formation Energy Fits By Size: [[5.89509479599157, 5.8868147507059545], [5.891382871795695], [5.878134058067813], [5.880516012619582], [5.882067018317419]] Relaxation Volume Fits By Size: [[6.720389752109056, 6.710573759307847], [6.715989266371541], [6.700282799113025], [6.70310660597959], [6.70494532306862]] [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" 8.277961013687444 "source-unit" "eV" "source-std-uncert-value" 7.511196599814747e-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" [ "bcc" ] } "host-a" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-c" { "source-value" 3.180568918585777 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.277961013694284 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.180568918585777 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 5.8868147507059545 "source-unit" "eV" "source-std-uncert-value" 0.008680695887770686 } "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" [ "bcc" ] } "host-a" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-c" { "source-value" 3.180568918585777 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.277961013694284 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.180568918585777 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.710573759307847 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010299702220764866 } "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" [ "bcc" ] } "host-a" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-c" { "source-value" 3.180568918585777 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]