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: Sr fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_004 [6.126234233379364] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.50493693 0. 0. ] [ 0. 24.50493693 0. ] [ 0. 0. 24.50493693]] Unrelaxed Cell Vector: [24.504936933517456, 0.0, 24.504936933517456, 0.0, 0.0, 24.504936933517456] Unrelaxed Cell Energy: -409.7543121026641 Energy of Unrelaxed Cell With Vacancy: -409.7543121026641 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:56 -406.553107* 0.2255 FIRE: 1 13:48:56 -406.559564* 0.2209 FIRE: 2 13:48:56 -406.571914* 0.2116 FIRE: 3 13:48:56 -406.589085* 0.1979 FIRE: 4 13:48:56 -406.609667* 0.1817 FIRE: 5 13:48:56 -406.632032* 0.1602 FIRE: 6 13:48:56 -406.654287* 0.1356 FIRE: 7 13:48:56 -406.674730* 0.1084 FIRE: 8 13:48:56 -406.693535* 0.0763 FIRE: 9 13:48:56 -406.708288* 0.0399 FIRE: 10 13:48:56 -406.716915* 0.0397 FIRE: 11 13:48:56 -406.719010* 0.0406 FIRE: 12 13:48:56 -406.719372* 0.0402 FIRE: 13 13:48:56 -406.720076* 0.0393 FIRE: 14 13:48:56 -406.721086* 0.0379 FIRE: 15 13:48:56 -406.722347* 0.0361 FIRE: 16 13:48:56 -406.723794* 0.0339 FIRE: 17 13:48:56 -406.725353* 0.0314 FIRE: 18 13:48:56 -406.726947* 0.0285 FIRE: 19 13:48:56 -406.728661* 0.0251 FIRE: 20 13:48:56 -406.730394* 0.0209 FIRE: 21 13:48:56 -406.732009* 0.0162 FIRE: 22 13:48:56 -406.733404* 0.0109 FIRE: 23 13:48:56 -406.734447* 0.0148 FIRE: 24 13:48:56 -406.735178* 0.0207 FIRE: 25 13:48:56 -406.735778* 0.0246 FIRE: 26 13:48:56 -406.736589* 0.0258 FIRE: 27 13:48:56 -406.737677* 0.0235 FIRE: 28 13:48:56 -406.738869* 0.0175 FIRE: 29 13:48:56 -406.739739* 0.0077 FIRE: 30 13:48:56 -406.739832* 0.0048 FIRE: 31 13:48:56 -406.739874* 0.0047 FIRE: 32 13:48:56 -406.739953* 0.0045 FIRE: 33 13:48:56 -406.740062* 0.0043 FIRE: 34 13:48:56 -406.740188* 0.0039 FIRE: 35 13:48:56 -406.740320* 0.0035 FIRE: 36 13:48:56 -406.740446* 0.0030 FIRE: 37 13:48:56 -406.740559* 0.0030 FIRE: 38 13:48:56 -406.740663* 0.0031 FIRE: 39 13:48:56 -406.740751* 0.0029 FIRE: 40 13:48:56 -406.740822* 0.0025 FIRE: 41 13:48:56 -406.740874* 0.0019 FIRE: 42 13:48:56 -406.740905* 0.0017 FIRE: 43 13:48:56 -406.740907* 0.0019 FIRE: 44 13:48:56 -406.740909* 0.0019 FIRE: 45 13:48:56 -406.740912* 0.0018 FIRE: 46 13:48:56 -406.740918* 0.0017 FIRE: 47 13:48:56 -406.740925* 0.0016 FIRE: 48 13:48:56 -406.740932* 0.0014 FIRE: 49 13:48:56 -406.740940* 0.0013 FIRE: 50 13:48:56 -406.740947* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.410604 Iterations: 289 Function evaluations: 571 Current VFE: 1.4106039566225377 Energy of Supercell: -409.7543121026641 Unrelaxed Cell Volume: 14715.016974590355 Current Relaxed Cell Volume: 14717.602495063597 Current Relaxation Volume: -2.5855204732415586 Current Cell: [[ 2.46072895e+01 0.00000000e+00 0.00000000e+00] [ 5.68443430e-05 2.44560711e+01 0.00000000e+00] [-5.70590891e-05 6.90730524e-05 2.44560662e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:00 -406.743105* 0.0077 FIRE: 1 13:49:00 -406.743111* 0.0076 FIRE: 2 13:49:00 -406.743121* 0.0074 FIRE: 3 13:49:00 -406.743135* 0.0072 FIRE: 4 13:49:00 -406.743154* 0.0069 FIRE: 5 13:49:00 -406.743176* 0.0065 FIRE: 6 13:49:00 -406.743200* 0.0061 FIRE: 7 13:49:00 -406.743225* 0.0056 FIRE: 8 13:49:00 -406.743254* 0.0051 FIRE: 9 13:49:00 -406.743287* 0.0045 FIRE: 10 13:49:00 -406.743322* 0.0038 FIRE: 11 13:49:00 -406.743360* 0.0031 FIRE: 12 13:49:00 -406.743399* 0.0025 FIRE: 13 13:49:00 -406.743438* 0.0023 FIRE: 14 13:49:00 -406.743477* 0.0021 FIRE: 15 13:49:00 -406.743513* 0.0018 FIRE: 16 13:49:00 -406.743548* 0.0025 FIRE: 17 13:49:00 -406.743581* 0.0028 FIRE: 18 13:49:00 -406.743613* 0.0027 FIRE: 19 13:49:00 -406.743644* 0.0021 FIRE: 20 13:49:00 -406.743672* 0.0013 FIRE: 21 13:49:00 -406.743698* 0.0013 FIRE: 22 13:49:00 -406.743724* 0.0014 FIRE: 23 13:49:01 -406.743760* 0.0012 FIRE: 24 13:49:01 -406.743802* 0.0010 FIRE: 25 13:49:01 -406.743836* 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.409820 Iterations: 184 Function evaluations: 402 Current VFE: 1.4098203405281424 Energy of Supercell: -409.7543121026641 Unrelaxed Cell Volume: 14715.016974590355 Current Relaxed Cell Volume: 14718.019253550501 Current Relaxation Volume: -3.0022789601462136 Current Cell: [[ 2.46168047e+01 0.00000000e+00 0.00000000e+00] [ 5.80016939e-05 2.44516882e+01 0.00000000e+00] [-5.77845870e-05 6.85713730e-05 2.44516876e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:05 -406.743889* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.409820 Iterations: 239 Function evaluations: 459 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:11 -406.743889* 0.0010 FIRE: 1 13:49:11 -406.743889* 0.0010 FIRE: 2 13:49:11 -406.743890* 0.0009 FIRE: 3 13:49:11 -406.743891* 0.0009 FIRE: 4 13:49:11 -406.743892* 0.0008 FIRE: 5 13:49:11 -406.743894* 0.0008 FIRE: 6 13:49:11 -406.743896* 0.0007 FIRE: 7 13:49:11 -406.743897* 0.0006 FIRE: 8 13:49:11 -406.743899* 0.0006 FIRE: 9 13:49:11 -406.743901* 0.0005 FIRE: 10 13:49:11 -406.743904* 0.0005 FIRE: 11 13:49:11 -406.743906* 0.0005 FIRE: 12 13:49:11 -406.743908* 0.0004 FIRE: 13 13:49:11 -406.743911* 0.0004 FIRE: 14 13:49:11 -406.743914* 0.0003 FIRE: 15 13:49:11 -406.743917* 0.0003 FIRE: 16 13:49:11 -406.743919* 0.0003 FIRE: 17 13:49:11 -406.743921* 0.0003 FIRE: 18 13:49:11 -406.743923* 0.0004 FIRE: 19 13:49:11 -406.743925* 0.0005 FIRE: 20 13:49:11 -406.743927* 0.0005 Optimization terminated successfully. Current function value: 1.409782 Iterations: 398 Function evaluations: 761 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4097818991722306 Vacancy Formation Energy (unrelaxed): 1.6006027816499682 Unrelaxed Cell Volume: 14715.016974590355 Relaxed Cell Volume: 14718.019253550501 Relaxation Volume: -3.0022789601462136 Relaxed Cell Vector: [24.61704958519916, 1.2456632603311601e-05, 24.451557637638487, 1.194704081780765e-05, 4.209616025087281e-06, 24.451558581652364] Unrelaxed Cell Vector: [24.504936933517456, 0.0, 24.504936933517456, 0.0, 0.0, 24.504936933517456] Relaxed Cell: [[2.46170496e+01 0.00000000e+00 0.00000000e+00] [1.24566326e-05 2.44515576e+01 0.00000000e+00] [1.19470408e-05 4.20961603e-06 2.44515586e+01]] Unrelaxed Cell: [[24.50493693 0. 0. ] [ 0. 24.50493693 0. ] [ 0. 0. 24.50493693]] Supercell Size: 5 Unrelaxed Cell: [[30.63117117 0. 0. ] [ 0. 30.63117117 0. ] [ 0. 0. 30.63117117]] Unrelaxed Cell Vector: [30.63117116689682, 0.0, 30.63117116689682, 0.0, 0.0, 30.63117116689682] Unrelaxed Cell Energy: -800.3013908252259 Energy of Unrelaxed Cell With Vacancy: -800.3013908252259 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 -797.100185* 0.2255 FIRE: 1 13:49:18 -797.106642* 0.2209 FIRE: 2 13:49:18 -797.118992* 0.2116 FIRE: 3 13:49:18 -797.136164* 0.1979 FIRE: 4 13:49:18 -797.156762* 0.1817 FIRE: 5 13:49:18 -797.179138* 0.1602 FIRE: 6 13:49:18 -797.201407* 0.1356 FIRE: 7 13:49:18 -797.221869* 0.1085 FIRE: 8 13:49:18 -797.240706* 0.0764 FIRE: 9 13:49:18 -797.255507* 0.0399 FIRE: 10 13:49:18 -797.264209* 0.0398 FIRE: 11 13:49:18 -797.266388* 0.0393 FIRE: 12 13:49:18 -797.266745* 0.0388 FIRE: 13 13:49:18 -797.267441* 0.0379 FIRE: 14 13:49:18 -797.268437* 0.0366 FIRE: 15 13:49:18 -797.269681* 0.0349 FIRE: 16 13:49:18 -797.271108* 0.0327 FIRE: 17 13:49:18 -797.272645* 0.0303 FIRE: 18 13:49:18 -797.274215* 0.0275 FIRE: 19 13:49:18 -797.275903* 0.0241 FIRE: 20 13:49:18 -797.277606* 0.0201 FIRE: 21 13:49:18 -797.279215* 0.0169 FIRE: 22 13:49:18 -797.280568* 0.0117 FIRE: 23 13:49:18 -797.281565* 0.0146 FIRE: 24 13:49:18 -797.282246* 0.0205 FIRE: 25 13:49:18 -797.282796* 0.0244 FIRE: 26 13:49:18 -797.283454* 0.0255 FIRE: 27 13:49:18 -797.284400* 0.0233 FIRE: 28 13:49:18 -797.285619* 0.0173 FIRE: 29 13:49:18 -797.286722* 0.0077 FIRE: 30 13:49:18 -797.287156* 0.0050 FIRE: 31 13:49:18 -797.287196* 0.0049 FIRE: 32 13:49:18 -797.287272* 0.0047 FIRE: 33 13:49:18 -797.287375* 0.0044 FIRE: 34 13:49:18 -797.287498* 0.0040 FIRE: 35 13:49:18 -797.287629* 0.0036 FIRE: 36 13:49:18 -797.287759* 0.0031 FIRE: 37 13:49:18 -797.287881* 0.0027 FIRE: 38 13:49:18 -797.288001* 0.0025 FIRE: 39 13:49:18 -797.288114* 0.0024 FIRE: 40 13:49:18 -797.288220* 0.0027 FIRE: 41 13:49:18 -797.288317* 0.0026 FIRE: 42 13:49:18 -797.288403* 0.0023 FIRE: 43 13:49:18 -797.288470* 0.0033 FIRE: 44 13:49:18 -797.288520* 0.0028 FIRE: 45 13:49:18 -797.288550* 0.0034 FIRE: 46 13:49:18 -797.288581* 0.0033 FIRE: 47 13:49:18 -797.288629* 0.0024 FIRE: 48 13:49:18 -797.288721* 0.0025 FIRE: 49 13:49:18 -797.288798* 0.0025 FIRE: 50 13:49:18 -797.288833* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.405815 Iterations: 192 Function evaluations: 411 Current VFE: 1.4058149418862058 Energy of Supercell: -800.3013908252259 Unrelaxed Cell Volume: 28740.26752849681 Current Relaxed Cell Volume: 28755.67394183796 Current Relaxation Volume: -15.406413341148436 Current Cell: [[3.05699407e+01 0.00000000e+00 0.00000000e+00] [4.63768098e-05 3.07704874e+01 0.00000000e+00] [4.68480242e-05 4.51616751e-05 3.05699394e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:25 -797.294973* 0.0089 FIRE: 1 13:49:25 -797.294984* 0.0088 FIRE: 2 13:49:25 -797.295006* 0.0086 FIRE: 3 13:49:25 -797.295036* 0.0082 FIRE: 4 13:49:25 -797.295074* 0.0077 FIRE: 5 13:49:25 -797.295118* 0.0072 FIRE: 6 13:49:25 -797.295166* 0.0066 FIRE: 7 13:49:25 -797.295215* 0.0059 FIRE: 8 13:49:25 -797.295271* 0.0051 FIRE: 9 13:49:25 -797.295332* 0.0042 FIRE: 10 13:49:25 -797.295398* 0.0034 FIRE: 11 13:49:25 -797.295469* 0.0033 FIRE: 12 13:49:25 -797.295545* 0.0032 FIRE: 13 13:49:25 -797.295626* 0.0030 FIRE: 14 13:49:25 -797.295709* 0.0026 FIRE: 15 13:49:25 -797.295789* 0.0022 FIRE: 16 13:49:25 -797.295861* 0.0030 FIRE: 17 13:49:25 -797.295922* 0.0033 FIRE: 18 13:49:25 -797.295970* 0.0027 FIRE: 19 13:49:25 -797.295998* 0.0016 FIRE: 20 13:49:25 -797.296006* 0.0012 FIRE: 21 13:49:25 -797.296008* 0.0012 FIRE: 22 13:49:25 -797.296013* 0.0011 FIRE: 23 13:49:25 -797.296020* 0.0010 FIRE: 24 13:49:25 -797.296028* 0.0010 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.404739 Iterations: 170 Function evaluations: 385 Current VFE: 1.4047391916469678 Energy of Supercell: -800.3013908252259 Unrelaxed Cell Volume: 28740.26752849681 Current Relaxed Cell Volume: 28755.78598624689 Current Relaxation Volume: -15.518457750080415 Current Cell: [[3.05673527e+01 0.00000000e+00 0.00000000e+00] [4.63297627e-05 3.07758151e+01 0.00000000e+00] [4.68860208e-05 4.57085183e-05 3.05673543e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:33 -797.296049* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.404739 Iterations: 319 Function evaluations: 594 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:45 -797.296049* 0.0009 FIRE: 1 13:49:45 -797.296049* 0.0009 FIRE: 2 13:49:45 -797.296050* 0.0009 FIRE: 3 13:49:45 -797.296052* 0.0009 FIRE: 4 13:49:45 -797.296054* 0.0009 FIRE: 5 13:49:45 -797.296056* 0.0009 FIRE: 6 13:49:45 -797.296058* 0.0009 FIRE: 7 13:49:45 -797.296061* 0.0009 FIRE: 8 13:49:45 -797.296065* 0.0009 FIRE: 9 13:49:45 -797.296069* 0.0008 FIRE: 10 13:49:45 -797.296073* 0.0008 FIRE: 11 13:49:45 -797.296079* 0.0008 FIRE: 12 13:49:45 -797.296085* 0.0007 FIRE: 13 13:49:45 -797.296091* 0.0007 FIRE: 14 13:49:45 -797.296098* 0.0006 FIRE: 15 13:49:45 -797.296106* 0.0005 FIRE: 16 13:49:45 -797.296113* 0.0004 FIRE: 17 13:49:45 -797.296120* 0.0005 FIRE: 18 13:49:45 -797.296127* 0.0006 FIRE: 19 13:49:45 -797.296135* 0.0007 FIRE: 20 13:49:45 -797.296142* 0.0007 Optimization terminated successfully. Current function value: 1.404646 Iterations: 190 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4046459948982601 Vacancy Formation Energy (unrelaxed): 1.6006027816475807 Unrelaxed Cell Volume: 28740.26752849681 Relaxed Cell Volume: 28755.78598624689 Relaxation Volume: -15.518457750080415 Relaxed Cell Vector: [30.567143603850656, 4.6839818771797205e-05, 30.776180474485137, 4.684941452199897e-05, 4.5788836432920806e-05, 30.56714326476176] Unrelaxed Cell Vector: [30.63117116689682, 0.0, 30.63117116689682, 0.0, 0.0, 30.63117116689682] Relaxed Cell: [[3.05671436e+01 0.00000000e+00 0.00000000e+00] [4.68398188e-05 3.07761805e+01 0.00000000e+00] [4.68494145e-05 4.57888364e-05 3.05671433e+01]] Unrelaxed Cell: [[30.63117117 0. 0. ] [ 0. 30.63117117 0. ] [ 0. 0. 30.63117117]] Supercell Size: 6 Unrelaxed Cell: [[36.7574054 0. 0. ] [ 0. 36.7574054 0. ] [ 0. 0. 36.7574054]] Unrelaxed Cell Vector: [36.757405400276184, 0.0, 36.757405400276184, 0.0, 0.0, 36.757405400276184] Unrelaxed Cell Energy: -1382.9208033462346 Energy of Unrelaxed Cell With Vacancy: -1382.9208033462346 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:53 -1379.719598* 0.2255 FIRE: 1 13:49:53 -1379.726055* 0.2209 FIRE: 2 13:49:53 -1379.738405* 0.2116 FIRE: 3 13:49:53 -1379.755576* 0.1979 FIRE: 4 13:49:53 -1379.776174* 0.1817 FIRE: 5 13:49:53 -1379.798550* 0.1602 FIRE: 6 13:49:53 -1379.820820* 0.1356 FIRE: 7 13:49:53 -1379.841283* 0.1085 FIRE: 8 13:49:53 -1379.860120* 0.0764 FIRE: 9 13:49:53 -1379.874923* 0.0399 FIRE: 10 13:49:53 -1379.883626* 0.0398 FIRE: 11 13:49:53 -1379.885807* 0.0393 FIRE: 12 13:49:53 -1379.886164* 0.0388 FIRE: 13 13:49:53 -1379.886860* 0.0379 FIRE: 14 13:49:53 -1379.887856* 0.0366 FIRE: 15 13:49:53 -1379.889101* 0.0349 FIRE: 16 13:49:53 -1379.890528* 0.0328 FIRE: 17 13:49:53 -1379.892066* 0.0303 FIRE: 18 13:49:53 -1379.893638* 0.0275 FIRE: 19 13:49:53 -1379.895328* 0.0241 FIRE: 20 13:49:53 -1379.897066* 0.0216 FIRE: 21 13:49:53 -1379.898694* 0.0169 FIRE: 22 13:49:53 -1379.900063* 0.0116 FIRE: 23 13:49:53 -1379.901078* 0.0146 FIRE: 24 13:49:53 -1379.901780* 0.0205 FIRE: 25 13:49:53 -1379.902362* 0.0244 FIRE: 26 13:49:53 -1379.903061* 0.0256 FIRE: 27 13:49:53 -1379.904054* 0.0233 FIRE: 28 13:49:53 -1379.905243* 0.0174 FIRE: 29 13:49:53 -1379.906247* 0.0078 FIRE: 30 13:49:53 -1379.906602* 0.0049 FIRE: 31 13:49:53 -1379.906646* 0.0048 FIRE: 32 13:49:53 -1379.906729* 0.0046 FIRE: 33 13:49:53 -1379.906845* 0.0043 FIRE: 34 13:49:53 -1379.906982* 0.0039 FIRE: 35 13:49:53 -1379.907131* 0.0035 FIRE: 36 13:49:53 -1379.907279* 0.0030 FIRE: 37 13:49:53 -1379.907420* 0.0029 FIRE: 38 13:49:53 -1379.907561* 0.0027 FIRE: 39 13:49:53 -1379.907696* 0.0024 FIRE: 40 13:49:53 -1379.907824* 0.0025 FIRE: 41 13:49:53 -1379.907943* 0.0024 FIRE: 42 13:49:53 -1379.908048* 0.0020 FIRE: 43 13:49:53 -1379.908133* 0.0016 FIRE: 44 13:49:53 -1379.908190* 0.0028 FIRE: 45 13:49:53 -1379.908227* 0.0035 FIRE: 46 13:49:53 -1379.908268* 0.0035 FIRE: 47 13:49:53 -1379.908327* 0.0028 FIRE: 48 13:49:53 -1379.908388* 0.0028 FIRE: 49 13:49:53 -1379.908436* 0.0027 FIRE: 50 13:49:53 -1379.908473* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.398589 Iterations: 192 Function evaluations: 425 Current VFE: 1.3985890643236871 Energy of Supercell: -1382.9208033462346 Unrelaxed Cell Volume: 49663.18228924244 Current Relaxed Cell Volume: 49698.64944603262 Current Relaxation Volume: -35.467156790182344 Current Cell: [[ 3.66845142e+01 0.00000000e+00 0.00000000e+00] [ 4.57464550e-05 3.66845115e+01 0.00000000e+00] [-1.98462002e-04 3.13801015e-05 3.69299802e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:12 -1379.921612* 0.0091 FIRE: 1 13:50:12 -1379.921621* 0.0090 FIRE: 2 13:50:12 -1379.921640* 0.0087 FIRE: 3 13:50:12 -1379.921666* 0.0083 FIRE: 4 13:50:12 -1379.921699* 0.0078 FIRE: 5 13:50:12 -1379.921736* 0.0072 FIRE: 6 13:50:12 -1379.921776* 0.0065 FIRE: 7 13:50:12 -1379.921817* 0.0058 FIRE: 8 13:50:12 -1379.921862* 0.0050 FIRE: 9 13:50:12 -1379.921910* 0.0041 FIRE: 10 13:50:12 -1379.921962* 0.0035 FIRE: 11 13:50:12 -1379.922016* 0.0035 FIRE: 12 13:50:12 -1379.922074* 0.0033 FIRE: 13 13:50:12 -1379.922135* 0.0029 FIRE: 14 13:50:12 -1379.922196* 0.0023 FIRE: 15 13:50:12 -1379.922254* 0.0016 FIRE: 16 13:50:12 -1379.922306* 0.0020 FIRE: 17 13:50:12 -1379.922354* 0.0027 FIRE: 18 13:50:12 -1379.922399* 0.0038 FIRE: 19 13:50:12 -1379.922439* 0.0028 FIRE: 20 13:50:13 -1379.922468* 0.0013 FIRE: 21 13:50:13 -1379.922484* 0.0013 FIRE: 22 13:50:13 -1379.922487* 0.0013 FIRE: 23 13:50:13 -1379.922492* 0.0011 FIRE: 24 13:50:13 -1379.922499* 0.0010 FIRE: 25 13:50:13 -1379.922506* 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.397684 Iterations: 158 Function evaluations: 367 Current VFE: 1.3976838816333839 Energy of Supercell: -1382.9208033462346 Unrelaxed Cell Volume: 49663.18228924244 Current Relaxed Cell Volume: 49699.12473598843 Current Relaxation Volume: -35.94244674599031 Current Cell: [[ 3.66829742e+01 0.00000000e+00 0.00000000e+00] [ 4.57030186e-05 3.66829746e+01 0.00000000e+00] [-1.97834920e-04 3.18204260e-05 3.69334310e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:28 -1379.922517* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.397684 Iterations: 238 Function evaluations: 482 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:44 -1379.922517* 0.0008 FIRE: 1 13:50:44 -1379.922517* 0.0008 FIRE: 2 13:50:44 -1379.922518* 0.0008 FIRE: 3 13:50:44 -1379.922519* 0.0008 FIRE: 4 13:50:44 -1379.922521* 0.0008 FIRE: 5 13:50:44 -1379.922522* 0.0008 FIRE: 6 13:50:44 -1379.922525* 0.0008 FIRE: 7 13:50:44 -1379.922527* 0.0008 FIRE: 8 13:50:44 -1379.922530* 0.0007 FIRE: 9 13:50:44 -1379.922533* 0.0007 FIRE: 10 13:50:44 -1379.922537* 0.0007 FIRE: 11 13:50:44 -1379.922542* 0.0006 FIRE: 12 13:50:44 -1379.922548* 0.0006 FIRE: 13 13:50:44 -1379.922553* 0.0006 FIRE: 14 13:50:44 -1379.922560* 0.0006 FIRE: 15 13:50:44 -1379.922566* 0.0005 FIRE: 16 13:50:44 -1379.922573* 0.0004 FIRE: 17 13:50:44 -1379.922580* 0.0005 FIRE: 18 13:50:44 -1379.922586* 0.0006 FIRE: 19 13:50:44 -1379.922592* 0.0006 FIRE: 20 13:50:44 -1379.922598* 0.0006 Optimization terminated successfully. Current function value: 1.397602 Iterations: 255 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.3976022593149082 Vacancy Formation Energy (unrelaxed): 1.6006027816506503 Unrelaxed Cell Volume: 49663.18228924244 Relaxed Cell Volume: 49699.12473598843 Relaxation Volume: -35.94244674599031 Relaxed Cell Vector: [36.682895062321776, 8.356082497929247e-05, 36.68289130050496, -2.263414027147037e-05, 3.654945705299794e-05, 36.93358195561184] Unrelaxed Cell Vector: [36.757405400276184, 0.0, 36.757405400276184, 0.0, 0.0, 36.757405400276184] Relaxed Cell: [[ 3.66828951e+01 0.00000000e+00 0.00000000e+00] [ 8.35608250e-05 3.66828913e+01 0.00000000e+00] [-2.26341403e-05 3.65494571e-05 3.69335820e+01]] Unrelaxed Cell: [[36.7574054 0. 0. ] [ 0. 36.7574054 0. ] [ 0. 0. 36.7574054]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6006027816499682, 1.6006027816475807, 1.6006027816506503] Formation Energy By Size: [1.4097818991722306, 1.4046459948982601, 1.3976022593149082] Relaxation Volume By Size: [-3.0022789601462136, -15.518457750080415, -35.94244674599031] [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: [1.60060278 1.60060278] Fitting Results: (array([1.60060278e+00, 3.13071284e-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: [1.4097819 1.40464599] Fitting Results: (array([1.39925751, 0.67356122]), 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: [ -3.00227896 -15.51845775] Fitting Results: (array([ -28.65018632, 1641.46607081]), 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: [1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -9.10833064e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.40464599 1.39760226] Fitting Results: (array([1.3879268 , 2.08989957]), 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: [-15.51845775 -35.94244675] Fitting Results: (array([ -63.99737669, 6059.86486692]), 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: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([1.60060278e+00, 1.88157976e-12]), array([5.19549258e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4097819 1.40464599 1.39760226] Fitting Results: (array([1.39427414, 1.03373314]), array([6.95834833e-06]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -3.00227896 -15.51845775 -35.94244675] Fitting Results: (array([ -44.19626999, 2765.05576387]), array([67.71766246]), 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: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -6.21864346e-09, 2.15954777e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.4097819 1.40464599 1.39760226] Fitting Results: (array([ 1.37877219, 8.23264342, -24.99208751]), 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: [ -3.00227896 -15.51845775 -35.94244675] Fitting Results: (array([ -92.5560338 , 25222.72379391, -77965.13393544]), 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: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -3.28134518e-09, 4.17441920e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.4097819 1.40464599 1.39760226] Fitting Results: (array([ 1.38143829, 4.83335693, -48.30985978]), 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: [ -3.00227896 -15.51845775 -35.94244675] Fitting Results: (array([-8.42388657e+01, 1.46183344e+04, -1.50707086e+05]), 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: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -2.31649388e-09, 1.11305708e-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: [1.4097819 1.40464599 1.39760226] Fitting Results: (array([ 1.38315597, 3.71675053, -128.81224595]), 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: [ -3.00227896 -15.51845775 -35.94244675] Fitting Results: (array([-7.88804042e+01, 1.11349773e+04, -4.01841743e+05]), 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: [[1.6006027816450754, 1.6006027816548674], [1.600602781649382], [1.600602781662778], [1.6006027816604742], [1.600602781658989]] Formation Energy Fits By Size: [[1.399257505168192, 1.3879267983487655], [1.3942741355013315], [1.378772187541017], [1.3814382945929857], [1.3831559744247954]] Relaxation Volume Fits By Size: [[-28.65018631656874, -63.997376685426964], [-44.196269989910405], [-92.55603380463666], [-84.23886568692359], [-78.88040420915681]] [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" 1.6006027816548674 "source-unit" "eV" "source-std-uncert-value" 8.162231847563855e-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" 6.126234233379364 "source-unit" "angstrom" } "host-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "host-c" { "source-value" 6.126234233379364 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.600602781651304 "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" 6.126234233379364 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.126234233379364 "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" [ "Sr" ] } } { "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" 1.3879267983487655 "source-unit" "eV" "source-std-uncert-value" 0.009154974671959434 } "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" 6.126234233379364 "source-unit" "angstrom" } "host-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "host-c" { "source-value" 6.126234233379364 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.600602781651304 "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" 6.126234233379364 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.126234233379364 "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" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -63.997376685426964 "source-unit" "angstrom^3" "source-std-uncert-value" 28.558662195749626 } "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" 6.126234233379364 "source-unit" "angstrom" } "host-b" { "source-value" 6.126234233379364 "source-unit" "angstrom" } "host-c" { "source-value" 6.126234233379364 "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" [ "Sr" ] } } ]