Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cu fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 [3.653344042599202] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.61337617 0. 0. ] [ 0. 14.61337617 0. ] [ 0. 0. 14.61337617]] Unrelaxed Cell Vector: [14.613376170396808, 0.0, 14.613376170396808, 0.0, 0.0, 14.613376170396808] Unrelaxed Cell Energy: -838.1924020743998 Energy of Unrelaxed Cell With Vacancy: -838.1924020743998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:09 -831.644024* 0.6408 FIRE: 1 19:09:09 -831.694607* 0.5590 FIRE: 2 19:09:09 -831.769720* 0.4068 FIRE: 3 19:09:09 -831.832843* 0.2058 FIRE: 4 19:09:09 -831.859251* 0.1275 FIRE: 5 19:09:09 -831.853326* 0.1893 FIRE: 6 19:09:09 -831.855962* 0.1804 FIRE: 7 19:09:09 -831.860794* 0.1629 FIRE: 8 19:09:09 -831.867017* 0.1377 FIRE: 9 19:09:09 -831.873618* 0.1059 FIRE: 10 19:09:09 -831.879553* 0.0690 FIRE: 11 19:09:09 -831.883966* 0.0422 FIRE: 12 19:09:09 -831.886396* 0.0301 FIRE: 13 19:09:09 -831.886994* 0.0512 FIRE: 14 19:09:09 -831.887060* 0.0506 FIRE: 15 19:09:09 -831.887191* 0.0495 FIRE: 16 19:09:09 -831.887380* 0.0478 FIRE: 17 19:09:09 -831.887619* 0.0456 FIRE: 18 19:09:09 -831.887900* 0.0430 FIRE: 19 19:09:09 -831.888210* 0.0399 FIRE: 20 19:09:09 -831.888540* 0.0364 FIRE: 21 19:09:09 -831.888912* 0.0322 FIRE: 22 19:09:09 -831.889318* 0.0272 FIRE: 23 19:09:09 -831.889741* 0.0215 FIRE: 24 19:09:09 -831.890165* 0.0160 FIRE: 25 19:09:09 -831.890573* 0.0172 FIRE: 26 19:09:09 -831.890965* 0.0191 FIRE: 27 19:09:09 -831.891357* 0.0201 FIRE: 28 19:09:09 -831.891773* 0.0203 FIRE: 29 19:09:09 -831.892226* 0.0182 FIRE: 30 19:09:09 -831.892682* 0.0136 FIRE: 31 19:09:09 -831.893041* 0.0066 FIRE: 32 19:09:09 -831.893161* 0.0044 FIRE: 33 19:09:09 -831.893166* 0.0043 FIRE: 34 19:09:09 -831.893173* 0.0041 FIRE: 35 19:09:09 -831.893185* 0.0038 FIRE: 36 19:09:09 -831.893198* 0.0035 FIRE: 37 19:09:09 -831.893212* 0.0031 FIRE: 38 19:09:09 -831.893226* 0.0027 FIRE: 39 19:09:09 -831.893240* 0.0024 FIRE: 40 19:09:09 -831.893254* 0.0024 FIRE: 41 19:09:09 -831.893267* 0.0024 FIRE: 42 19:09:09 -831.893280* 0.0023 FIRE: 43 19:09:09 -831.893293* 0.0024 FIRE: 44 19:09:09 -831.893305* 0.0023 FIRE: 45 19:09:09 -831.893316* 0.0019 FIRE: 46 19:09:09 -831.893321* 0.0014 FIRE: 47 19:09:09 -831.893320* 0.0017 FIRE: 48 19:09:09 -831.893321* 0.0017 FIRE: 49 19:09:09 -831.893321* 0.0016 FIRE: 50 19:09:09 -831.893322* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024400 Iterations: 379 Function evaluations: 690 Current VFE: 3.024400228618788 Energy of Supercell: -838.1924020743998 Unrelaxed Cell Volume: 3120.6976326193717 Current Relaxed Cell Volume: 3118.789545506774 Current Relaxation Volume: 1.9080871125975136 Current Cell: [[ 1.46103971e+01 0.00000000e+00 0.00000000e+00] [ 3.69709830e-06 1.46103974e+01 0.00000000e+00] [-3.26120554e-06 8.57180917e-06 1.46103971e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:14 -831.893813* 0.0020 FIRE: 1 19:09:14 -831.893814* 0.0018 FIRE: 2 19:09:14 -831.893817* 0.0013 FIRE: 3 19:09:14 -831.893819* 0.0011 FIRE: 4 19:09:14 -831.893821* 0.0010 FIRE: 5 19:09:14 -831.893822* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024391 Iterations: 204 Function evaluations: 408 Current VFE: 3.02439071735796 Energy of Supercell: -838.1924020743998 Unrelaxed Cell Volume: 3120.6976326193717 Current Relaxed Cell Volume: 3118.7846709669166 Current Relaxation Volume: 1.9129616524551238 Current Cell: [[ 1.46103898e+01 0.00000000e+00 0.00000000e+00] [ 4.82348508e-06 1.46103895e+01 0.00000000e+00] [-4.12189707e-06 1.41039550e-06 1.46103895e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:17 -831.893822* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024391 Iterations: 124 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:22 -831.893822* 0.0008 FIRE: 1 19:09:22 -831.893823* 0.0007 FIRE: 2 19:09:22 -831.893823* 0.0005 FIRE: 3 19:09:22 -831.893823* 0.0003 FIRE: 4 19:09:22 -831.893823* 0.0004 FIRE: 5 19:09:22 -831.893823* 0.0005 FIRE: 6 19:09:23 -831.893824* 0.0004 FIRE: 7 19:09:23 -831.893824* 0.0002 FIRE: 8 19:09:23 -831.893824* 0.0001 FIRE: 9 19:09:23 -831.893824* 0.0003 FIRE: 10 19:09:23 -831.893824* 0.0003 FIRE: 11 19:09:23 -831.893824* 0.0002 FIRE: 12 19:09:23 -831.893824* 0.0002 FIRE: 13 19:09:23 -831.893824* 0.0001 FIRE: 14 19:09:23 -831.893824* 0.0001 FIRE: 15 19:09:23 -831.893824* 0.0001 FIRE: 16 19:09:23 -831.893824* 0.0001 FIRE: 17 19:09:23 -831.893824* 0.0001 FIRE: 18 19:09:23 -831.893824* 0.0001 FIRE: 19 19:09:23 -831.893824* 0.0001 FIRE: 20 19:09:23 -831.893824* 0.0001 Optimization terminated successfully. Current function value: 3.024389 Iterations: 183 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.024389078616423 Vacancy Formation Energy (unrelaxed): 3.274189070603711 Unrelaxed Cell Volume: 3120.6976326193717 Relaxed Cell Volume: 3118.7846709669166 Relaxation Volume: 1.9129616524551238 Relaxed Cell Vector: [14.610387577788998, 4.789804100753526e-06, 14.610387354057314, -4.09975601121223e-06, 1.4496974611693196e-06, 14.610387236601913] Unrelaxed Cell Vector: [14.613376170396808, 0.0, 14.613376170396808, 0.0, 0.0, 14.613376170396808] Relaxed Cell: [[ 1.46103876e+01 0.00000000e+00 0.00000000e+00] [ 4.78980410e-06 1.46103874e+01 0.00000000e+00] [-4.09975601e-06 1.44969746e-06 1.46103872e+01]] Unrelaxed Cell: [[14.61337617 0. 0. ] [ 0. 14.61337617 0. ] [ 0. 0. 14.61337617]] Supercell Size: 5 Unrelaxed Cell: [[18.26672021 0. 0. ] [ 0. 18.26672021 0. ] [ 0. 0. 18.26672021]] Unrelaxed Cell Vector: [18.26672021299601, 0.0, 18.26672021299601, 0.0, 0.0, 18.26672021299601] Unrelaxed Cell Energy: -1637.0945353014438 Energy of Unrelaxed Cell With Vacancy: -1637.0945353014438 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:31 -1630.546157* 0.6408 FIRE: 1 19:09:31 -1630.596740* 0.5590 FIRE: 2 19:09:31 -1630.671849* 0.4069 FIRE: 3 19:09:31 -1630.734960* 0.2058 FIRE: 4 19:09:31 -1630.761355* 0.1276 FIRE: 5 19:09:31 -1630.755470* 0.1893 FIRE: 6 19:09:31 -1630.758118* 0.1803 FIRE: 7 19:09:31 -1630.762972* 0.1628 FIRE: 8 19:09:31 -1630.769227* 0.1376 FIRE: 9 19:09:31 -1630.775863* 0.1058 FIRE: 10 19:09:31 -1630.781831* 0.0689 FIRE: 11 19:09:31 -1630.786264* 0.0423 FIRE: 12 19:09:31 -1630.788689* 0.0301 FIRE: 13 19:09:31 -1630.789242* 0.0514 FIRE: 14 19:09:31 -1630.789307* 0.0509 FIRE: 15 19:09:31 -1630.789434* 0.0497 FIRE: 16 19:09:31 -1630.789619* 0.0481 FIRE: 17 19:09:31 -1630.789853* 0.0459 FIRE: 18 19:09:31 -1630.790127* 0.0432 FIRE: 19 19:09:31 -1630.790432* 0.0401 FIRE: 20 19:09:31 -1630.790756* 0.0366 FIRE: 21 19:09:31 -1630.791124* 0.0324 FIRE: 22 19:09:31 -1630.791528* 0.0274 FIRE: 23 19:09:31 -1630.791955* 0.0216 FIRE: 24 19:09:31 -1630.792389* 0.0157 FIRE: 25 19:09:31 -1630.792821* 0.0167 FIRE: 26 19:09:31 -1630.793252* 0.0186 FIRE: 27 19:09:31 -1630.793701* 0.0196 FIRE: 28 19:09:31 -1630.794194* 0.0199 FIRE: 29 19:09:31 -1630.794745* 0.0180 FIRE: 30 19:09:31 -1630.795326* 0.0136 FIRE: 31 19:09:31 -1630.795840* 0.0073 FIRE: 32 19:09:31 -1630.796156* 0.0066 FIRE: 33 19:09:31 -1630.796236* 0.0088 FIRE: 34 19:09:31 -1630.796250* 0.0084 FIRE: 35 19:09:31 -1630.796276* 0.0078 FIRE: 36 19:09:31 -1630.796311* 0.0069 FIRE: 37 19:09:31 -1630.796350* 0.0057 FIRE: 38 19:09:31 -1630.796388* 0.0044 FIRE: 39 19:09:31 -1630.796421* 0.0031 FIRE: 40 19:09:31 -1630.796449* 0.0032 FIRE: 41 19:09:31 -1630.796473* 0.0033 FIRE: 42 19:09:31 -1630.796494* 0.0041 FIRE: 43 19:09:31 -1630.796516* 0.0047 FIRE: 44 19:09:31 -1630.796542* 0.0045 FIRE: 45 19:09:32 -1630.796572* 0.0036 FIRE: 46 19:09:32 -1630.796598* 0.0024 FIRE: 47 19:09:32 -1630.796609* 0.0015 FIRE: 48 19:09:32 -1630.796610* 0.0015 FIRE: 49 19:09:32 -1630.796611* 0.0014 FIRE: 50 19:09:32 -1630.796613* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023481 Iterations: 380 Function evaluations: 679 Current VFE: 3.02348116727876 Energy of Supercell: -1637.0945353014438 Unrelaxed Cell Volume: 6095.112563709715 Current Relaxed Cell Volume: 6093.203906675317 Current Relaxation Volume: 1.9086570343979474 Current Cell: [[1.82648130e+01 0.00000000e+00 0.00000000e+00] [1.93990809e-07 1.82648137e+01 0.00000000e+00] [3.30410360e-07 1.39930870e-07 1.82648132e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:55 -1630.796865* 0.0018 FIRE: 1 19:09:55 -1630.796867* 0.0016 FIRE: 2 19:09:55 -1630.796872* 0.0013 FIRE: 3 19:09:55 -1630.796877* 0.0013 FIRE: 4 19:09:55 -1630.796882* 0.0012 FIRE: 5 19:09:55 -1630.796887* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023459 Iterations: 135 Function evaluations: 308 Current VFE: 3.0234590759887396 Energy of Supercell: -1637.0945353014438 Unrelaxed Cell Volume: 6095.112563709715 Current Relaxed Cell Volume: 6093.199479186097 Current Relaxation Volume: 1.9130845236177265 Current Cell: [[1.82648097e+01 0.00000000e+00 0.00000000e+00] [1.98422008e-07 1.82648079e+01 0.00000000e+00] [3.23917423e-07 1.42939328e-07 1.82648090e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:05 -1630.796887* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023459 Iterations: 116 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:16 -1630.796887* 0.0010 FIRE: 1 19:10:16 -1630.796888* 0.0009 FIRE: 2 19:10:16 -1630.796889* 0.0007 FIRE: 3 19:10:16 -1630.796891* 0.0005 FIRE: 4 19:10:16 -1630.796893* 0.0006 FIRE: 5 19:10:16 -1630.796895* 0.0005 FIRE: 6 19:10:16 -1630.796897* 0.0005 FIRE: 7 19:10:16 -1630.796900* 0.0004 FIRE: 8 19:10:16 -1630.796902* 0.0003 FIRE: 9 19:10:16 -1630.796903* 0.0003 FIRE: 10 19:10:16 -1630.796905* 0.0002 FIRE: 11 19:10:16 -1630.796905* 0.0002 FIRE: 12 19:10:16 -1630.796905* 0.0002 FIRE: 13 19:10:16 -1630.796905* 0.0002 FIRE: 14 19:10:16 -1630.796905* 0.0001 FIRE: 15 19:10:16 -1630.796905* 0.0001 FIRE: 16 19:10:16 -1630.796905* 0.0001 FIRE: 17 19:10:16 -1630.796905* 0.0001 FIRE: 18 19:10:17 -1630.796905* 0.0001 FIRE: 19 19:10:17 -1630.796905* 0.0001 FIRE: 20 19:10:17 -1630.796905* 0.0000 Optimization terminated successfully. Current function value: 3.023441 Iterations: 184 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.023441093832389 Vacancy Formation Energy (unrelaxed): 3.2741890706024606 Unrelaxed Cell Volume: 6095.112563709715 Relaxed Cell Volume: 6093.199479186097 Relaxation Volume: 1.9130845236177265 Relaxed Cell Vector: [18.26480345171906, 2.036449986370712e-07, 18.26480305573295, 3.2256085233620375e-07, 1.4324794188429664e-07, 18.264803973097678] Unrelaxed Cell Vector: [18.26672021299601, 0.0, 18.26672021299601, 0.0, 0.0, 18.26672021299601] Relaxed Cell: [[1.82648035e+01 0.00000000e+00 0.00000000e+00] [2.03644999e-07 1.82648031e+01 0.00000000e+00] [3.22560852e-07 1.43247942e-07 1.82648040e+01]] Unrelaxed Cell: [[18.26672021 0. 0. ] [ 0. 18.26672021 0. ] [ 0. 0. 18.26672021]] Supercell Size: 6 Unrelaxed Cell: [[21.92006426 0. 0. ] [ 0. 21.92006426 0. ] [ 0. 0. 21.92006426]] Unrelaxed Cell Vector: [21.920064255595214, 0.0, 21.920064255595214, 0.0, 0.0, 21.920064255595214] Unrelaxed Cell Energy: -2828.8993570006483 Energy of Unrelaxed Cell With Vacancy: -2828.8993570006483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:35 -2822.350979* 0.6408 FIRE: 1 19:10:35 -2822.401562* 0.5590 FIRE: 2 19:10:35 -2822.476671* 0.4069 FIRE: 3 19:10:35 -2822.539782* 0.2058 FIRE: 4 19:10:35 -2822.566176* 0.1276 FIRE: 5 19:10:35 -2822.560285* 0.1893 FIRE: 6 19:10:35 -2822.562933* 0.1803 FIRE: 7 19:10:35 -2822.567786* 0.1628 FIRE: 8 19:10:35 -2822.574039* 0.1376 FIRE: 9 19:10:35 -2822.580672* 0.1058 FIRE: 10 19:10:35 -2822.586638* 0.0689 FIRE: 11 19:10:35 -2822.591072* 0.0423 FIRE: 12 19:10:35 -2822.593502* 0.0301 FIRE: 13 19:10:35 -2822.594066* 0.0514 FIRE: 14 19:10:35 -2822.594131* 0.0509 FIRE: 15 19:10:35 -2822.594259* 0.0497 FIRE: 16 19:10:35 -2822.594444* 0.0481 FIRE: 17 19:10:35 -2822.594680* 0.0459 FIRE: 18 19:10:35 -2822.594956* 0.0432 FIRE: 19 19:10:35 -2822.595263* 0.0401 FIRE: 20 19:10:35 -2822.595589* 0.0366 FIRE: 21 19:10:36 -2822.595959* 0.0324 FIRE: 22 19:10:36 -2822.596365* 0.0274 FIRE: 23 19:10:36 -2822.596793* 0.0216 FIRE: 24 19:10:36 -2822.597229* 0.0157 FIRE: 25 19:10:36 -2822.597660* 0.0168 FIRE: 26 19:10:36 -2822.598087* 0.0187 FIRE: 27 19:10:36 -2822.598530* 0.0197 FIRE: 28 19:10:36 -2822.599017* 0.0199 FIRE: 29 19:10:36 -2822.599562* 0.0180 FIRE: 30 19:10:36 -2822.600139* 0.0136 FIRE: 31 19:10:36 -2822.600660* 0.0069 FIRE: 32 19:10:36 -2822.600996* 0.0052 FIRE: 33 19:10:36 -2822.601113* 0.0090 FIRE: 34 19:10:36 -2822.601128* 0.0086 FIRE: 35 19:10:36 -2822.601158* 0.0080 FIRE: 36 19:10:36 -2822.601197* 0.0071 FIRE: 37 19:10:36 -2822.601242* 0.0059 FIRE: 38 19:10:36 -2822.601288* 0.0046 FIRE: 39 19:10:36 -2822.601332* 0.0032 FIRE: 40 19:10:36 -2822.601370* 0.0034 FIRE: 41 19:10:36 -2822.601408* 0.0035 FIRE: 42 19:10:36 -2822.601446* 0.0042 FIRE: 43 19:10:36 -2822.601488* 0.0047 FIRE: 44 19:10:36 -2822.601536* 0.0045 FIRE: 45 19:10:36 -2822.601591* 0.0036 FIRE: 46 19:10:36 -2822.601643* 0.0024 FIRE: 47 19:10:36 -2822.601681* 0.0018 FIRE: 48 19:10:36 -2822.601703* 0.0042 FIRE: 49 19:10:36 -2822.601722* 0.0054 FIRE: 50 19:10:36 -2822.601746* 0.0046 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023276 Iterations: 387 Function evaluations: 680 Current VFE: 3.023276135852484 Energy of Supercell: -2828.8993570006483 Unrelaxed Cell Volume: 10532.354510090378 Current Relaxed Cell Volume: 10530.449241290133 Current Relaxation Volume: 1.9052688002448122 Current Cell: [[ 2.19187424e+01 0.00000000e+00 0.00000000e+00] [-5.06546163e-07 2.19187427e+01 0.00000000e+00] [ 7.96303029e-07 6.04456306e-07 2.19187422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:58 -2822.601892* 0.0048 FIRE: 1 19:10:58 -2822.601898* 0.0042 FIRE: 2 19:10:58 -2822.601908* 0.0030 FIRE: 3 19:10:58 -2822.601919* 0.0016 FIRE: 4 19:10:58 -2822.601927* 0.0018 FIRE: 5 19:10:58 -2822.601933* 0.0018 FIRE: 6 19:10:58 -2822.601938* 0.0016 FIRE: 7 19:10:58 -2822.601943* 0.0014 FIRE: 8 19:10:58 -2822.601945* 0.0007 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023223 Iterations: 164 Function evaluations: 353 Current VFE: 3.023223017867622 Energy of Supercell: -2828.8993570006483 Unrelaxed Cell Volume: 10532.354510090378 Current Relaxed Cell Volume: 10530.434820781269 Current Relaxation Volume: 1.9196893091084348 Current Cell: [[ 2.19187327e+01 0.00000000e+00 0.00000000e+00] [-5.18202570e-07 2.19187323e+01 0.00000000e+00] [ 8.20997034e-07 5.94665623e-07 2.19187322e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:11 -2822.601945* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023223 Iterations: 131 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:26 -2822.601945* 0.0007 FIRE: 1 19:11:26 -2822.601945* 0.0006 FIRE: 2 19:11:26 -2822.601946* 0.0005 FIRE: 3 19:11:26 -2822.601947* 0.0003 FIRE: 4 19:11:26 -2822.601948* 0.0003 FIRE: 5 19:11:26 -2822.601949* 0.0003 FIRE: 6 19:11:26 -2822.601950* 0.0002 FIRE: 7 19:11:26 -2822.601951* 0.0003 FIRE: 8 19:11:26 -2822.601951* 0.0003 FIRE: 9 19:11:26 -2822.601952* 0.0003 FIRE: 10 19:11:26 -2822.601952* 0.0003 FIRE: 11 19:11:26 -2822.601953* 0.0003 FIRE: 12 19:11:26 -2822.601954* 0.0001 FIRE: 13 19:11:26 -2822.601954* 0.0001 FIRE: 14 19:11:26 -2822.601954* 0.0001 FIRE: 15 19:11:26 -2822.601954* 0.0001 FIRE: 16 19:11:26 -2822.601954* 0.0001 FIRE: 17 19:11:26 -2822.601954* 0.0000 FIRE: 18 19:11:26 -2822.601954* 0.0000 FIRE: 19 19:11:26 -2822.601954* 0.0001 FIRE: 20 19:11:26 -2822.601954* 0.0001 Optimization terminated successfully. Current function value: 3.023214 Iterations: 164 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.0232141607443737 Vacancy Formation Energy (unrelaxed): 3.2741890705951846 Unrelaxed Cell Volume: 10532.354510090378 Relaxed Cell Volume: 10530.434820781269 Relaxation Volume: 1.9196893091084348 Relaxed Cell Vector: [21.918730463929485, -5.259396270846641e-07, 21.918733520425832, 8.332549774245128e-07, 6.035443235263708e-07, 21.91873262557684] Unrelaxed Cell Vector: [21.920064255595214, 0.0, 21.920064255595214, 0.0, 0.0, 21.920064255595214] Relaxed Cell: [[ 2.19187305e+01 0.00000000e+00 0.00000000e+00] [-5.25939627e-07 2.19187335e+01 0.00000000e+00] [ 8.33254977e-07 6.03544324e-07 2.19187326e+01]] Unrelaxed Cell: [[21.92006426 0. 0. ] [ 0. 21.92006426 0. ] [ 0. 0. 21.92006426]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.274189070603711, 3.2741890706024606, 3.2741890705951846] Formation Energy By Size: [3.024389078616423, 3.023441093832389, 3.0232141607443737] Relaxation Volume By Size: [1.9129616524551238, 1.9130845236177265, 1.9196893091084348] [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: [3.27418907 3.27418907] Fitting Results: (array([3.27418907e+00, 1.63989712e-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: [3.02438908 3.02344109] Fitting Results: (array([3.02244649, 0.12432587]), 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: [1.91296165 1.91308452] Fitting Results: (array([ 1.91321344, -0.01611425]), 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: [3.27418907 3.27418907] Fitting Results: (array([3.27418907e+00, 2.15857001e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.02344109 3.02321416] Fitting Results: (array([3.02290244, 0.0673318 ]), 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: [1.91308452 1.91968931] Fitting Results: (array([ 1.92876182, -1.95966163]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([3.27418907e+00, 6.71243591e-10]), array([1.38034831e-23]), 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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([3.02264702, 0.1098324 ]), array([1.12676046e-08]), 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: [1.91296165 1.91308452 1.91968931] Fitting Results: (array([ 1.92005179, -0.51035434]), array([1.31027483e-05]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, 1.08105448e-08, -3.52000917e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([ 3.02327083, -0.17985492, 1.00569259]), 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: [1.91296165 1.91308452 1.91968931] Fitting Results: (array([ 1.94132408, -10.38894245, 34.29498754]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, 6.02282162e-09, -6.80419950e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([ 3.02316354, -0.04306613, 1.94401 ]), 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: [1.91296165 1.91308452 1.91968931] Fitting Results: (array([ 1.93766556, -5.72432658, 66.29242311]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, 4.45013791e-09, -1.81425536e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([3.02309442e+00, 1.86659757e-03, 5.18346141e+00]), 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: [1.91296165 1.91308452 1.91968931] Fitting Results: (array([ 1.9353085 , -4.19208152, 176.76051946]), 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: [[3.2741890706011465, 3.2741890705851913], [3.2741890705941303], [3.274189070572297], [3.2741890705760532], [3.2741890705784695]] Formation Energy Fits By Size: [[3.0224464868458596, 3.0229024394696284], [3.0226470198321094], [3.023270825033202], [3.0231635397133223], [3.023094419521739]] Relaxation Volume Fits By Size: [[1.9132134376243908, 1.9287618166506169], [1.920051785985439], [1.941324083148627], [1.9376655609020332], [1.9353085025563947]] [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" 3.2741890705851913 "source-unit" "eV" "source-std-uncert-value" 8.857123248172064e-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" [ "fcc" ] } "host-a" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-c" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2741890706030383 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.0229024394696284 "source-unit" "eV" "source-std-uncert-value" 0.00036849202444768297 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-c" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2741890706030383 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9287618166506169 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01256595125346325 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-b" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-c" { "source-value" 3.653344042599202 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } ]