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_1959MedCutoff_W__MO_390128289865_004 [3.1555768325924873] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.77788416 0. 0. ] [ 0. 15.77788416 0. ] [ 0. 0. 15.77788416]] Unrelaxed Cell Vector: [15.777884162962437, 0.0, 15.777884162962437, 0.0, 0.0, 15.777884162962437] Unrelaxed Cell Energy: -2185.103633185819 Energy of Unrelaxed Cell With Vacancy: -2185.103633185819 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:41 -2167.622804* 2.2421 FIRE: 1 18:32:41 -2168.005250* 1.7916 FIRE: 2 18:32:41 -2168.513292* 1.0889 FIRE: 3 18:32:41 -2168.966036* 0.8588 FIRE: 4 18:32:41 -2169.342095* 0.7076 FIRE: 5 18:32:41 -2169.602853* 0.4449 FIRE: 6 18:32:41 -2169.724435* 0.5022 FIRE: 7 18:32:41 -2169.750418* 0.4533 FIRE: 8 18:32:41 -2169.796698* 0.3920 FIRE: 9 18:32:41 -2169.853750* 0.3305 FIRE: 10 18:32:41 -2169.911195* 0.2490 FIRE: 11 18:32:41 -2169.960751* 0.1840 FIRE: 12 18:32:41 -2169.998086* 0.1705 FIRE: 13 18:32:41 -2170.022685* 0.1659 FIRE: 14 18:32:41 -2170.037472* 0.2182 FIRE: 15 18:32:41 -2170.043651* 0.3290 FIRE: 16 18:32:41 -2170.045056* 0.3237 FIRE: 17 18:32:41 -2170.047768* 0.3132 FIRE: 18 18:32:41 -2170.051601* 0.2977 FIRE: 19 18:32:41 -2170.056296* 0.2776 FIRE: 20 18:32:41 -2170.061546* 0.2532 FIRE: 21 18:32:41 -2170.067027* 0.2253 FIRE: 22 18:32:41 -2170.072427* 0.1944 FIRE: 23 18:32:41 -2170.077975* 0.1578 FIRE: 24 18:32:42 -2170.083279* 0.1158 FIRE: 25 18:32:42 -2170.087927* 0.0954 FIRE: 26 18:32:42 -2170.091656* 0.0852 FIRE: 27 18:32:42 -2170.094524* 0.0717 FIRE: 28 18:32:42 -2170.096978* 0.0622 FIRE: 29 18:32:42 -2170.099526* 0.0735 FIRE: 30 18:32:42 -2170.102490* 0.0796 FIRE: 31 18:32:42 -2170.105631* 0.0687 FIRE: 32 18:32:42 -2170.107996* 0.0487 FIRE: 33 18:32:42 -2170.108272* 0.0398 FIRE: 34 18:32:42 -2170.108395* 0.0387 FIRE: 35 18:32:42 -2170.108619* 0.0365 FIRE: 36 18:32:42 -2170.108905* 0.0333 FIRE: 37 18:32:42 -2170.109208* 0.0292 FIRE: 38 18:32:42 -2170.109483* 0.0244 FIRE: 39 18:32:42 -2170.109701* 0.0205 FIRE: 40 18:32:42 -2170.109851* 0.0218 FIRE: 41 18:32:42 -2170.109954* 0.0216 FIRE: 42 18:32:42 -2170.110025* 0.0192 FIRE: 43 18:32:42 -2170.110089* 0.0142 FIRE: 44 18:32:42 -2170.110164* 0.0129 FIRE: 45 18:32:42 -2170.110250* 0.0136 FIRE: 46 18:32:42 -2170.110324* 0.0125 FIRE: 47 18:32:42 -2170.110365* 0.0197 FIRE: 48 18:32:42 -2170.110376* 0.0189 FIRE: 49 18:32:42 -2170.110397* 0.0174 FIRE: 50 18:32:42 -2170.110424* 0.0152 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.243607 Iterations: 501 Function evaluations: 875 Current VFE: 6.243607047417754 Energy of Supercell: -2185.103633185819 Unrelaxed Cell Volume: 3927.7721803345 Current Relaxed Cell Volume: 3921.858257815595 Current Relaxation Volume: 5.913922518904656 Current Cell: [[ 1.57699610e+01 0.00000000e+00 0.00000000e+00] [-5.42867511e-07 1.57699628e+01 0.00000000e+00] [ 5.62484814e-07 -1.40497605e-07 1.57699605e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:52 -2170.119612* 0.0182 FIRE: 1 18:32:52 -2170.119654* 0.0142 FIRE: 2 18:32:52 -2170.119703* 0.0073 FIRE: 3 18:32:52 -2170.119726* 0.0036 FIRE: 4 18:32:52 -2170.119721* 0.0060 FIRE: 5 18:32:52 -2170.119723* 0.0056 FIRE: 6 18:32:52 -2170.119728* 0.0047 FIRE: 7 18:32:52 -2170.119732* 0.0034 FIRE: 8 18:32:52 -2170.119736* 0.0019 FIRE: 9 18:32:52 -2170.119738* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.243481 Iterations: 154 Function evaluations: 341 Current VFE: 6.2434807412219016 Energy of Supercell: -2185.103633185819 Unrelaxed Cell Volume: 3927.7721803345 Current Relaxed Cell Volume: 3921.845556379566 Current Relaxation Volume: 5.9266239549338025 Current Cell: [[ 1.57699431e+01 0.00000000e+00 0.00000000e+00] [-5.53144306e-07 1.57699451e+01 0.00000000e+00] [ 5.59012665e-07 -1.43124705e-07 1.57699450e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:32:56 -2170.119738* 0.0010 FIRE: 1 18:32:56 -2170.119738* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.243480 Iterations: 116 Function evaluations: 293 Current VFE: 6.243480344951422 Energy of Supercell: -2185.103633185819 Unrelaxed Cell Volume: 3927.7721803345 Current Relaxed Cell Volume: 3921.8455655948137 Current Relaxation Volume: 5.9266147396861015 Current Cell: [[ 1.57699434e+01 0.00000000e+00 0.00000000e+00] [-5.56600772e-07 1.57699440e+01 0.00000000e+00] [ 5.62517370e-07 -1.44014744e-07 1.57699459e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:06 -2170.119738* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.243480 Iterations: 128 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:16 -2170.119738* 0.0008 FIRE: 1 18:33:16 -2170.119739* 0.0007 FIRE: 2 18:33:16 -2170.119739* 0.0005 FIRE: 3 18:33:16 -2170.119739* 0.0004 FIRE: 4 18:33:16 -2170.119740* 0.0004 FIRE: 5 18:33:16 -2170.119740* 0.0005 FIRE: 6 18:33:16 -2170.119740* 0.0005 FIRE: 7 18:33:16 -2170.119740* 0.0005 FIRE: 8 18:33:16 -2170.119740* 0.0004 FIRE: 9 18:33:16 -2170.119740* 0.0004 FIRE: 10 18:33:16 -2170.119740* 0.0003 FIRE: 11 18:33:16 -2170.119740* 0.0002 FIRE: 12 18:33:16 -2170.119740* 0.0001 FIRE: 13 18:33:16 -2170.119740* 0.0001 FIRE: 14 18:33:16 -2170.119740* 0.0002 FIRE: 15 18:33:17 -2170.119740* 0.0002 FIRE: 16 18:33:17 -2170.119740* 0.0002 FIRE: 17 18:33:17 -2170.119740* 0.0002 FIRE: 18 18:33:17 -2170.119740* 0.0001 FIRE: 19 18:33:17 -2170.119740* 0.0001 FIRE: 20 18:33:17 -2170.119740* 0.0001 Optimization terminated successfully. Current function value: 6.243479 Iterations: 162 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 6.243478695847443 Vacancy Formation Energy (unrelaxed): 8.740414532736395 Unrelaxed Cell Volume: 3927.7721803345 Relaxed Cell Volume: 3921.8455655948137 Relaxation Volume: 5.9266147396861015 Relaxed Cell Vector: [15.769944863797981, -5.702997874462682e-07, 15.769943952443722, 5.740673771506709e-07, -1.4638973971986687e-07, 15.769944005135123] Unrelaxed Cell Vector: [15.777884162962437, 0.0, 15.777884162962437, 0.0, 0.0, 15.777884162962437] Relaxed Cell: [[ 1.57699449e+01 0.00000000e+00 0.00000000e+00] [-5.70299787e-07 1.57699440e+01 0.00000000e+00] [ 5.74067377e-07 -1.46389740e-07 1.57699440e+01]] Unrelaxed Cell: [[15.77788416 0. 0. ] [ 0. 15.77788416 0. ] [ 0. 0. 15.77788416]] Supercell Size: 6 Unrelaxed Cell: [[18.933461 0. 0. ] [ 0. 18.933461 0. ] [ 0. 0. 18.933461]] Unrelaxed Cell Vector: [18.933460995554924, 0.0, 18.933460995554924, 0.0, 0.0, 18.933460995554924] Unrelaxed Cell Energy: -3775.8590781450685 Energy of Unrelaxed Cell With Vacancy: -3775.8590781450685 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:37 -3758.378249* 2.2421 FIRE: 1 18:33:38 -3758.760694* 1.7916 FIRE: 2 18:33:38 -3759.268740* 1.0889 FIRE: 3 18:33:38 -3759.721532* 0.8587 FIRE: 4 18:33:38 -3760.097724* 0.7078 FIRE: 5 18:33:38 -3760.358620* 0.4451 FIRE: 6 18:33:38 -3760.480483* 0.5018 FIRE: 7 18:33:38 -3760.506468* 0.4530 FIRE: 8 18:33:38 -3760.552736* 0.3916 FIRE: 9 18:33:38 -3760.609773* 0.3301 FIRE: 10 18:33:38 -3760.667315* 0.2487 FIRE: 11 18:33:38 -3760.717439* 0.1838 FIRE: 12 18:33:38 -3760.756534* 0.1705 FIRE: 13 18:33:38 -3760.785101* 0.1659 FIRE: 14 18:33:38 -3760.807882* 0.2153 FIRE: 15 18:33:38 -3760.827243* 0.3269 FIRE: 16 18:33:38 -3760.847330* 0.3950 FIRE: 17 18:33:38 -3760.872279* 0.3926 FIRE: 18 18:33:38 -3760.901225* 0.3019 FIRE: 19 18:33:38 -3760.924731* 0.1301 FIRE: 20 18:33:38 -3760.933020* 0.1233 FIRE: 21 18:33:38 -3760.935111* 0.1138 FIRE: 22 18:33:38 -3760.938757* 0.0957 FIRE: 23 18:33:38 -3760.943075* 0.0708 FIRE: 24 18:33:38 -3760.947130* 0.0420 FIRE: 25 18:33:38 -3760.950248* 0.0453 FIRE: 26 18:33:38 -3760.952195* 0.0664 FIRE: 27 18:33:38 -3760.953137* 0.0761 FIRE: 28 18:33:39 -3760.953389* 0.0720 FIRE: 29 18:33:39 -3760.953470* 0.0703 FIRE: 30 18:33:39 -3760.953624* 0.0671 FIRE: 31 18:33:39 -3760.953838* 0.0623 FIRE: 32 18:33:39 -3760.954093* 0.0561 FIRE: 33 18:33:39 -3760.954367* 0.0487 FIRE: 34 18:33:39 -3760.954637* 0.0404 FIRE: 35 18:33:39 -3760.954882* 0.0312 FIRE: 36 18:33:39 -3760.955103* 0.0206 FIRE: 37 18:33:39 -3760.955268* 0.0123 FIRE: 38 18:33:39 -3760.955351* 0.0095 FIRE: 39 18:33:39 -3760.955343* 0.0139 FIRE: 40 18:33:39 -3760.955347* 0.0137 FIRE: 41 18:33:39 -3760.955353* 0.0133 FIRE: 42 18:33:39 -3760.955362* 0.0126 FIRE: 43 18:33:39 -3760.955373* 0.0118 FIRE: 44 18:33:39 -3760.955385* 0.0108 FIRE: 45 18:33:39 -3760.955399* 0.0096 FIRE: 46 18:33:39 -3760.955414* 0.0083 FIRE: 47 18:33:39 -3760.955429* 0.0067 FIRE: 48 18:33:39 -3760.955446* 0.0049 FIRE: 49 18:33:39 -3760.955462* 0.0042 FIRE: 50 18:33:39 -3760.955477* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.157604 Iterations: 385 Function evaluations: 702 Current VFE: 6.157603963301881 Energy of Supercell: -3775.8590781450685 Unrelaxed Cell Volume: 6787.190327618009 Current Relaxed Cell Volume: 6781.145359107864 Current Relaxation Volume: 6.044968510144827 Current Cell: [[1.89278349e+01 0.00000000e+00 0.00000000e+00] [5.95248164e-05 1.89278407e+01 0.00000000e+00] [3.57137942e-05 3.98952311e-05 1.89278395e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:12 -3760.961060* 0.0038 FIRE: 1 18:34:12 -3760.961074* 0.0032 FIRE: 2 18:34:12 -3760.961095* 0.0028 FIRE: 3 18:34:12 -3760.961118* 0.0026 FIRE: 4 18:34:12 -3760.961138* 0.0022 FIRE: 5 18:34:12 -3760.961152* 0.0016 FIRE: 6 18:34:12 -3760.961157* 0.0023 FIRE: 7 18:34:12 -3760.961157* 0.0021 FIRE: 8 18:34:12 -3760.961158* 0.0016 FIRE: 9 18:34:12 -3760.961158* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.157505 Iterations: 286 Function evaluations: 542 Current VFE: 6.157505015968582 Energy of Supercell: -3775.8590781450685 Unrelaxed Cell Volume: 6787.190327618009 Current Relaxed Cell Volume: 6781.142127695391 Current Relaxation Volume: 6.048199922618551 Current Cell: [[1.89278370e+01 0.00000000e+00 0.00000000e+00] [7.99907588e-07 1.89278327e+01 0.00000000e+00] [1.47598146e-07 8.89907074e-07 1.89278363e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:37 -3760.961159* 0.0010 FIRE: 1 18:34:37 -3760.961159* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.157504 Iterations: 124 Function evaluations: 301 Current VFE: 6.15750433894209 Energy of Supercell: -3775.8590781450685 Unrelaxed Cell Volume: 6787.190327618009 Current Relaxed Cell Volume: 6781.142223305998 Current Relaxation Volume: 6.048104312010764 Current Cell: [[1.89278350e+01 0.00000000e+00 0.00000000e+00] [8.23830422e-07 1.89278360e+01 0.00000000e+00] [1.48550134e-07 9.01743201e-07 1.89278352e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:42 -3760.961159* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.157504 Iterations: 124 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:56 -3760.961159* 0.0008 FIRE: 1 18:34:57 -3760.961160* 0.0008 FIRE: 2 18:34:57 -3760.961161* 0.0007 FIRE: 3 18:34:57 -3760.961162* 0.0005 FIRE: 4 18:34:57 -3760.961162* 0.0003 FIRE: 5 18:34:57 -3760.961162* 0.0002 FIRE: 6 18:34:57 -3760.961162* 0.0005 FIRE: 7 18:34:57 -3760.961162* 0.0005 FIRE: 8 18:34:57 -3760.961162* 0.0005 FIRE: 9 18:34:57 -3760.961163* 0.0004 FIRE: 10 18:34:57 -3760.961163* 0.0003 FIRE: 11 18:34:57 -3760.961163* 0.0003 FIRE: 12 18:34:57 -3760.961163* 0.0002 FIRE: 13 18:34:57 -3760.961163* 0.0001 FIRE: 14 18:34:57 -3760.961163* 0.0001 FIRE: 15 18:34:57 -3760.961163* 0.0001 FIRE: 16 18:34:57 -3760.961163* 0.0001 FIRE: 17 18:34:57 -3760.961163* 0.0001 FIRE: 18 18:34:57 -3760.961163* 0.0001 FIRE: 19 18:34:57 -3760.961163* 0.0001 FIRE: 20 18:34:57 -3760.961163* 0.0001 Optimization terminated successfully. Current function value: 6.157501 Iterations: 164 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 6.157500803272342 Vacancy Formation Energy (unrelaxed): 8.740414532737304 Unrelaxed Cell Volume: 6787.190327618009 Relaxed Cell Volume: 6781.142223305998 Relaxation Volume: 6.048104312010764 Relaxed Cell Vector: [18.927836854550897, 8.46355087258337e-07, 18.92783706496614, 1.5092451651378054e-07, 8.999286329958507e-07, 18.927834514513073] Unrelaxed Cell Vector: [18.933460995554924, 0.0, 18.933460995554924, 0.0, 0.0, 18.933460995554924] Relaxed Cell: [[1.89278369e+01 0.00000000e+00 0.00000000e+00] [8.46355087e-07 1.89278371e+01 0.00000000e+00] [1.50924517e-07 8.99928633e-07 1.89278345e+01]] Unrelaxed Cell: [[18.933461 0. 0. ] [ 0. 18.933461 0. ] [ 0. 0. 18.933461]] Supercell Size: 7 Unrelaxed Cell: [[22.08903783 0. 0. ] [ 0. 22.08903783 0. ] [ 0. 0. 22.08903783]] Unrelaxed Cell Vector: [22.08903782814741, 0.0, 22.08903782814741, 0.0, 0.0, 22.08903782814741] Unrelaxed Cell Energy: -5995.924369462428 Energy of Unrelaxed Cell With Vacancy: -5995.924369462428 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:15 -5978.443540* 2.2421 FIRE: 1 18:35:15 -5978.825986* 1.7916 FIRE: 2 18:35:15 -5979.334029* 1.0889 FIRE: 3 18:35:15 -5979.786815* 0.8586 FIRE: 4 18:35:15 -5980.162994* 0.7078 FIRE: 5 18:35:16 -5980.423889* 0.4451 FIRE: 6 18:35:16 -5980.545770* 0.5019 FIRE: 7 18:35:16 -5980.571756* 0.4531 FIRE: 8 18:35:16 -5980.618029* 0.3916 FIRE: 9 18:35:16 -5980.675078* 0.3301 FIRE: 10 18:35:16 -5980.732640* 0.2486 FIRE: 11 18:35:16 -5980.782781* 0.1842 FIRE: 12 18:35:16 -5980.821873* 0.1707 FIRE: 13 18:35:16 -5980.850420* 0.1661 FIRE: 14 18:35:16 -5980.873276* 0.2154 FIRE: 15 18:35:16 -5980.893265* 0.3271 FIRE: 16 18:35:16 -5980.915606* 0.3959 FIRE: 17 18:35:16 -5980.946122* 0.3953 FIRE: 18 18:35:16 -5980.985547* 0.3077 FIRE: 19 18:35:16 -5981.024042* 0.1386 FIRE: 20 18:35:16 -5981.047102* 0.1213 FIRE: 21 18:35:16 -5981.050958* 0.1843 FIRE: 22 18:35:16 -5981.053379* 0.1671 FIRE: 23 18:35:16 -5981.057492* 0.1344 FIRE: 24 18:35:16 -5981.062111* 0.0898 FIRE: 25 18:35:16 -5981.066031* 0.0387 FIRE: 26 18:35:16 -5981.068460* 0.0305 FIRE: 27 18:35:16 -5981.069310* 0.0531 FIRE: 28 18:35:16 -5981.069372* 0.0517 FIRE: 29 18:35:16 -5981.069489* 0.0489 FIRE: 30 18:35:16 -5981.069651* 0.0449 FIRE: 31 18:35:16 -5981.069843* 0.0398 FIRE: 32 18:35:16 -5981.070049* 0.0337 FIRE: 33 18:35:16 -5981.070254* 0.0268 FIRE: 34 18:35:16 -5981.070445* 0.0195 FIRE: 35 18:35:16 -5981.070634* 0.0133 FIRE: 36 18:35:16 -5981.070816* 0.0110 FIRE: 37 18:35:16 -5981.070992* 0.0145 FIRE: 38 18:35:16 -5981.071178* 0.0158 FIRE: 39 18:35:16 -5981.071387* 0.0166 FIRE: 40 18:35:16 -5981.071621* 0.0179 FIRE: 41 18:35:16 -5981.071855* 0.0156 FIRE: 42 18:35:17 -5981.072047* 0.0096 FIRE: 43 18:35:17 -5981.072169* 0.0159 FIRE: 44 18:35:17 -5981.072237* 0.0166 FIRE: 45 18:35:17 -5981.072265* 0.0100 FIRE: 46 18:35:17 -5981.072273* 0.0095 FIRE: 47 18:35:17 -5981.072288* 0.0084 FIRE: 48 18:35:17 -5981.072306* 0.0070 FIRE: 49 18:35:17 -5981.072326* 0.0052 FIRE: 50 18:35:17 -5981.072345* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.108018 Iterations: 334 Function evaluations: 617 Current VFE: 6.108017540540459 Energy of Supercell: -5995.924369462428 Unrelaxed Cell Volume: 10777.806862837859 Current Relaxed Cell Volume: 10771.699962000097 Current Relaxation Volume: 6.106900837761714 Current Cell: [[2.20848641e+01 0.00000000e+00 0.00000000e+00] [3.39884877e-05 2.20848630e+01 0.00000000e+00] [3.72637746e-05 5.03479315e-05 2.20848680e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:39 -5981.075937* 0.0039 FIRE: 1 18:35:39 -5981.075952* 0.0029 FIRE: 2 18:35:39 -5981.075976* 0.0024 FIRE: 3 18:35:40 -5981.075998* 0.0023 FIRE: 4 18:35:40 -5981.076015* 0.0021 FIRE: 5 18:35:40 -5981.076024* 0.0017 FIRE: 6 18:35:40 -5981.076025* 0.0020 FIRE: 7 18:35:40 -5981.076026* 0.0019 FIRE: 8 18:35:40 -5981.076027* 0.0018 FIRE: 9 18:35:40 -5981.076028* 0.0016 FIRE: 10 18:35:40 -5981.076030* 0.0014 FIRE: 11 18:35:40 -5981.076032* 0.0013 FIRE: 12 18:35:40 -5981.076034* 0.0013 FIRE: 13 18:35:40 -5981.076036* 0.0012 FIRE: 14 18:35:40 -5981.076037* 0.0010 FIRE: 15 18:35:40 -5981.076039* 0.0008 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.107916 Iterations: 243 Function evaluations: 475 Current VFE: 6.107916150639539 Energy of Supercell: -5995.924369462428 Unrelaxed Cell Volume: 10777.806862837859 Current Relaxed Cell Volume: 10771.70023236164 Current Relaxation Volume: 6.106630476218925 Current Cell: [[ 2.20848674e+01 0.00000000e+00 0.00000000e+00] [ 1.48204377e-06 2.20848629e+01 0.00000000e+00] [-1.34149265e-06 1.57118558e-06 2.20848654e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:02 -5981.076039* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 6.107916 Iterations: 129 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:14 -5981.076039* 0.0008 FIRE: 1 18:36:14 -5981.076039* 0.0007 FIRE: 2 18:36:14 -5981.076040* 0.0006 FIRE: 3 18:36:14 -5981.076040* 0.0006 FIRE: 4 18:36:14 -5981.076041* 0.0006 FIRE: 5 18:36:14 -5981.076042* 0.0004 FIRE: 6 18:36:14 -5981.076042* 0.0003 FIRE: 7 18:36:14 -5981.076043* 0.0003 FIRE: 8 18:36:14 -5981.076043* 0.0002 FIRE: 9 18:36:14 -5981.076044* 0.0001 FIRE: 10 18:36:14 -5981.076044* 0.0001 FIRE: 11 18:36:14 -5981.076044* 0.0001 FIRE: 12 18:36:14 -5981.076044* 0.0001 FIRE: 13 18:36:14 -5981.076044* 0.0001 FIRE: 14 18:36:14 -5981.076044* 0.0001 FIRE: 15 18:36:14 -5981.076044* 0.0001 FIRE: 16 18:36:14 -5981.076044* 0.0001 FIRE: 17 18:36:14 -5981.076044* 0.0001 FIRE: 18 18:36:14 -5981.076044* 0.0001 FIRE: 19 18:36:14 -5981.076044* 0.0001 FIRE: 20 18:36:14 -5981.076044* 0.0001 Optimization terminated successfully. Current function value: 6.107911 Iterations: 190 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 6.10791125963442 Vacancy Formation Energy (unrelaxed): 8.740414532749128 Unrelaxed Cell Volume: 10777.806862837859 Relaxed Cell Volume: 10771.70023236164 Relaxation Volume: 6.106630476218925 Relaxed Cell Vector: [22.084867967076747, 1.4892032637351329e-06, 22.084862601775278, -1.398277267977908e-06, 1.5629418955644398e-06, 22.084864804608316] Unrelaxed Cell Vector: [22.08903782814741, 0.0, 22.08903782814741, 0.0, 0.0, 22.08903782814741] Relaxed Cell: [[ 2.20848680e+01 0.00000000e+00 0.00000000e+00] [ 1.48920326e-06 2.20848626e+01 0.00000000e+00] [-1.39827727e-06 1.56294190e-06 2.20848648e+01]] Unrelaxed Cell: [[22.08903783 0. 0. ] [ 0. 22.08903783 0. ] [ 0. 0. 22.08903783]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [8.740414532736395, 8.740414532737304, 8.740414532749128] Formation Energy By Size: [6.243478695847443, 6.157500803272342, 6.10791125963442] Relaxation Volume By Size: [5.9266147396861015, 6.048104312010764, 6.106630476218925] [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: [8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -2.69821240e-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: [6.2434787 6.1575008] Fitting Results: (array([ 6.0393993 , 25.50992417]), 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: [5.92661474 6.04810431] Fitting Results: (array([ 6.21498559, -36.04635662]), 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: [8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -6.89816469e-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: [6.1575008 6.10791126] Fitting Results: (array([ 6.02356999, 28.92905598]), 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: [6.04810431 6.10663048] Fitting Results: (array([ 6.20617104, -34.14241302]), 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: [8.74041453 8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -2.19358338e-09]), array([3.65166109e-23]), 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: [6.2434787 6.1575008 6.10791126] Fitting Results: (array([ 6.03230306, 26.50237502]), array([9.71870564e-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: [5.92661474 6.04810431 6.10663048] Fitting Results: (array([ 6.21103405, -35.49371035]), array([3.0135951e-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: [8.74041453 8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -4.24431346e-08, 1.71584395e-07]), 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: [6.2434787 6.1575008 6.10791126] Fitting Results: (array([ 6.00697474, 47.26680553, -88.51905529]), 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: [5.92661474 6.04810431 6.10663048] Fitting Results: (array([ 6.19692997, -23.93103689, -49.29183737]), 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: [8.74041453 8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -2.31124167e-08, 4.02237815e-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: [6.2434787 6.1575008 6.10791126] Fitting Results: (array([ 6.01152842, 37.29423847, -207.51136117]), 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: [5.92661474 6.04810431 6.10663048] Fitting Results: (array([ 6.19946569, -29.48426102, -115.55270481]), 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: [8.74041453 8.74041453 8.74041453] Fitting Results: (array([ 8.74041453e+00, -1.67323017e-08, 1.30348039e-06]), 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: [6.2434787 6.1575008 6.10791126] Fitting Results: (array([ 6.01449355, 34.00278676, -672.45539535]), 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: [5.92661474 6.04810431 6.10663048] Fitting Results: (array([ 6.20111682, -31.31710596, -374.45679774]), 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: [[8.740414532738555, 8.74041453276924], [8.740414532752311], [8.740414532801404], [8.740414532792578], [8.740414532786835]] Formation Energy Fits By Size: [[6.039399302482368, 6.023569988565199], [6.03230305949016], [6.006974740103649], [6.011528423693027], [6.014493547098934]] Relaxation Volume Fits By Size: [[6.21498559267651, 6.206171038966663], [6.211034049651952], [6.19692997459343], [6.199465693373553], [6.201116822389914]] [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" 8.74041453276924 "source-unit" "eV" "source-std-uncert-value" 4.891005119239967e-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" 3.1555768325924873 "source-unit" "angstrom" } "host-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "host-c" { "source-value" 3.1555768325924873 "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" 8.740414532745003 "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" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1555768325924873 "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" 6.023569988565199 "source-unit" "eV" "source-std-uncert-value" 0.016595249182296073 } "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" 3.1555768325924873 "source-unit" "angstrom" } "host-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "host-c" { "source-value" 3.1555768325924873 "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" 8.740414532745003 "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" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1555768325924873 "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" 6.206171038966663 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009241876315781692 } "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" 3.1555768325924873 "source-unit" "angstrom" } "host-b" { "source-value" 3.1555768325924873 "source-unit" "angstrom" } "host-c" { "source-value" 3.1555768325924873 "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" ] } } ]