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: Ge diamond Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 [5.656747281551361] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.97024184 0. 0. ] [ 0. 16.97024184 0. ] [ 0. 0. 16.97024184]] Unrelaxed Cell Vector: [16.970241844654083, 0.0, 16.970241844654083, 0.0, 0.0, 16.970241844654083] Unrelaxed Cell Energy: -831.729508088914 Energy of Unrelaxed Cell With Vacancy: -831.729508088914 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:34 -824.159761* 0.4969 FIRE: 1 11:12:34 -824.172431* 0.4627 FIRE: 2 11:12:34 -824.192965* 0.3982 FIRE: 3 11:12:34 -824.214654* 0.3114 FIRE: 4 11:12:34 -824.232707* 0.2139 FIRE: 5 11:12:34 -824.246146* 0.1306 FIRE: 6 11:12:34 -824.256059* 0.1339 FIRE: 7 11:12:34 -824.262809* 0.1019 FIRE: 8 11:12:34 -824.266124* 0.0943 FIRE: 9 11:12:34 -824.266589* 0.0908 FIRE: 10 11:12:34 -824.267462* 0.0840 FIRE: 11 11:12:34 -824.268639* 0.0743 FIRE: 12 11:12:34 -824.269986* 0.0623 FIRE: 13 11:12:34 -824.271360* 0.0488 FIRE: 14 11:12:34 -824.272635* 0.0347 FIRE: 15 11:12:34 -824.273717* 0.0292 FIRE: 16 11:12:34 -824.274627* 0.0219 FIRE: 17 11:12:34 -824.275272* 0.0214 FIRE: 18 11:12:34 -824.275599* 0.0266 FIRE: 19 11:12:34 -824.275631* 0.0370 FIRE: 20 11:12:34 -824.275659* 0.0366 FIRE: 21 11:12:34 -824.275712* 0.0358 FIRE: 22 11:12:34 -824.275789* 0.0346 FIRE: 23 11:12:34 -824.275883* 0.0331 FIRE: 24 11:12:34 -824.275990* 0.0312 FIRE: 25 11:12:34 -824.276103* 0.0290 FIRE: 26 11:12:34 -824.276217* 0.0265 FIRE: 27 11:12:34 -824.276337* 0.0235 FIRE: 28 11:12:34 -824.276453* 0.0199 FIRE: 29 11:12:34 -824.276557* 0.0157 FIRE: 30 11:12:34 -824.276638* 0.0112 FIRE: 31 11:12:34 -824.276694* 0.0075 FIRE: 32 11:12:34 -824.276731* 0.0092 FIRE: 33 11:12:34 -824.276766* 0.0101 FIRE: 34 11:12:34 -824.276810* 0.0099 FIRE: 35 11:12:34 -824.276869* 0.0083 FIRE: 36 11:12:34 -824.276930* 0.0063 FIRE: 37 11:12:34 -824.276964* 0.0052 FIRE: 38 11:12:34 -824.276966* 0.0051 FIRE: 39 11:12:34 -824.276971* 0.0049 FIRE: 40 11:12:34 -824.276977* 0.0047 FIRE: 41 11:12:34 -824.276985* 0.0044 FIRE: 42 11:12:34 -824.276992* 0.0040 FIRE: 43 11:12:34 -824.276999* 0.0035 FIRE: 44 11:12:34 -824.277005* 0.0030 FIRE: 45 11:12:34 -824.277010* 0.0023 FIRE: 46 11:12:34 -824.277012* 0.0014 FIRE: 47 11:12:34 -824.277013* 0.0010 FIRE: 48 11:12:34 -824.277013* 0.0010 FIRE: 49 11:12:34 -824.277013* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600397 Iterations: 640 Function evaluations: 1064 Current VFE: 3.600397212840221 Energy of Supercell: -831.729508088914 Unrelaxed Cell Volume: 4887.244815901109 Current Relaxed Cell Volume: 4892.836248377006 Current Relaxation Volume: -5.591432475896909 Current Cell: [[ 1.69767113e+01 0.00000000e+00 0.00000000e+00] [ 3.43679557e-08 1.69767113e+01 0.00000000e+00] [ 9.91346557e-08 -2.50165681e-08 1.69767110e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:36 -824.278511* 0.0062 FIRE: 1 11:12:36 -824.278513* 0.0059 FIRE: 2 11:12:36 -824.278516* 0.0052 FIRE: 3 11:12:36 -824.278520* 0.0043 FIRE: 4 11:12:36 -824.278524* 0.0033 FIRE: 5 11:12:36 -824.278527* 0.0022 FIRE: 6 11:12:36 -824.278529* 0.0012 FIRE: 7 11:12:36 -824.278531* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600378 Iterations: 165 Function evaluations: 355 Current VFE: 3.600377771185549 Energy of Supercell: -831.729508088914 Unrelaxed Cell Volume: 4887.244815901109 Current Relaxed Cell Volume: 4892.902863784577 Current Relaxation Volume: -5.658047883467589 Current Cell: [[ 1.69767882e+01 0.00000000e+00 0.00000000e+00] [ 3.33664746e-08 1.69767883e+01 0.00000000e+00] [ 1.02598875e-07 -2.56874489e-08 1.69767883e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:36 -824.278531* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600378 Iterations: 108 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:37 -824.278531* 0.0008 FIRE: 1 11:12:37 -824.278531* 0.0007 FIRE: 2 11:12:37 -824.278531* 0.0006 FIRE: 3 11:12:37 -824.278532* 0.0005 FIRE: 4 11:12:37 -824.278532* 0.0006 FIRE: 5 11:12:37 -824.278532* 0.0007 FIRE: 6 11:12:37 -824.278533* 0.0007 FIRE: 7 11:12:37 -824.278533* 0.0007 FIRE: 8 11:12:37 -824.278533* 0.0005 FIRE: 9 11:12:37 -824.278533* 0.0003 FIRE: 10 11:12:37 -824.278533* 0.0002 FIRE: 11 11:12:37 -824.278533* 0.0002 FIRE: 12 11:12:37 -824.278533* 0.0002 FIRE: 13 11:12:37 -824.278533* 0.0001 FIRE: 14 11:12:37 -824.278533* 0.0001 FIRE: 15 11:12:37 -824.278533* 0.0001 FIRE: 16 11:12:37 -824.278533* 0.0001 FIRE: 17 11:12:37 -824.278533* 0.0001 FIRE: 18 11:12:37 -824.278533* 0.0001 FIRE: 19 11:12:37 -824.278533* 0.0001 FIRE: 20 11:12:37 -824.278533* 0.0001 Optimization terminated successfully. Current function value: 3.600375 Iterations: 189 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.600375319845284 Vacancy Formation Energy (unrelaxed): 3.719147729188421 Unrelaxed Cell Volume: 4887.244815901109 Relaxed Cell Volume: 4892.902863784577 Relaxation Volume: -5.658047883467589 Relaxed Cell Vector: [16.976809474893024, 3.2920074721226906e-08, 16.9768092640173, 1.0355866838003565e-07, -2.6452492325053806e-08, 16.97680926931108] Unrelaxed Cell Vector: [16.970241844654083, 0.0, 16.970241844654083, 0.0, 0.0, 16.970241844654083] Relaxed Cell: [[ 1.69768095e+01 0.00000000e+00 0.00000000e+00] [ 3.29200747e-08 1.69768093e+01 0.00000000e+00] [ 1.03558668e-07 -2.64524923e-08 1.69768093e+01]] Unrelaxed Cell: [[16.97024184 0. 0. ] [ 0. 16.97024184 0. ] [ 0. 0. 16.97024184]] Supercell Size: 4 Unrelaxed Cell: [[22.62698913 0. 0. ] [ 0. 22.62698913 0. ] [ 0. 0. 22.62698913]] Unrelaxed Cell Vector: [22.626989126205444, 0.0, 22.626989126205444, 0.0, 0.0, 22.626989126205444] Unrelaxed Cell Energy: -1971.5069821366276 Energy of Unrelaxed Cell With Vacancy: -1971.5069821366276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:37 -1963.937235* 0.4969 FIRE: 1 11:12:37 -1963.949905* 0.4627 FIRE: 2 11:12:37 -1963.970439* 0.3982 FIRE: 3 11:12:37 -1963.992128* 0.3114 FIRE: 4 11:12:37 -1964.010181* 0.2139 FIRE: 5 11:12:37 -1964.023620* 0.1306 FIRE: 6 11:12:37 -1964.033533* 0.1339 FIRE: 7 11:12:37 -1964.040283* 0.1019 FIRE: 8 11:12:37 -1964.043598* 0.0943 FIRE: 9 11:12:37 -1964.044063* 0.0908 FIRE: 10 11:12:37 -1964.044936* 0.0840 FIRE: 11 11:12:37 -1964.046112* 0.0743 FIRE: 12 11:12:37 -1964.047457* 0.0623 FIRE: 13 11:12:37 -1964.048828* 0.0487 FIRE: 14 11:12:37 -1964.050099* 0.0346 FIRE: 15 11:12:37 -1964.051176* 0.0292 FIRE: 16 11:12:37 -1964.052078* 0.0219 FIRE: 17 11:12:37 -1964.052714* 0.0214 FIRE: 18 11:12:37 -1964.053039* 0.0266 FIRE: 19 11:12:37 -1964.053089* 0.0370 FIRE: 20 11:12:37 -1964.053119* 0.0366 FIRE: 21 11:12:37 -1964.053177* 0.0358 FIRE: 22 11:12:37 -1964.053260* 0.0346 FIRE: 23 11:12:37 -1964.053364* 0.0331 FIRE: 24 11:12:37 -1964.053481* 0.0312 FIRE: 25 11:12:37 -1964.053608* 0.0290 FIRE: 26 11:12:37 -1964.053735* 0.0265 FIRE: 27 11:12:37 -1964.053872* 0.0235 FIRE: 28 11:12:37 -1964.054009* 0.0199 FIRE: 29 11:12:38 -1964.054136* 0.0158 FIRE: 30 11:12:38 -1964.054243* 0.0112 FIRE: 31 11:12:38 -1964.054327* 0.0075 FIRE: 32 11:12:38 -1964.054394* 0.0093 FIRE: 33 11:12:38 -1964.054458* 0.0103 FIRE: 34 11:12:38 -1964.054535* 0.0102 FIRE: 35 11:12:38 -1964.054633* 0.0087 FIRE: 36 11:12:38 -1964.054740* 0.0065 FIRE: 37 11:12:38 -1964.054829* 0.0040 FIRE: 38 11:12:38 -1964.054864* 0.0032 FIRE: 39 11:12:38 -1964.054867* 0.0030 FIRE: 40 11:12:38 -1964.054873* 0.0027 FIRE: 41 11:12:38 -1964.054881* 0.0022 FIRE: 42 11:12:38 -1964.054889* 0.0021 FIRE: 43 11:12:38 -1964.054897* 0.0023 FIRE: 44 11:12:38 -1964.054903* 0.0024 FIRE: 45 11:12:38 -1964.054908* 0.0024 FIRE: 46 11:12:38 -1964.054911* 0.0023 FIRE: 47 11:12:38 -1964.054912* 0.0020 FIRE: 48 11:12:38 -1964.054914* 0.0016 FIRE: 49 11:12:38 -1964.054916* 0.0016 FIRE: 50 11:12:38 -1964.054918* 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: 3.600830 Iterations: 448 Function evaluations: 794 Current VFE: 3.6008302430780077 Energy of Supercell: -1971.5069821366276 Unrelaxed Cell Volume: 11584.580304358191 Current Relaxed Cell Volume: 11590.165806632565 Current Relaxation Volume: -5.5855022743744485 Current Cell: [[ 2.26306253e+01 0.00000000e+00 0.00000000e+00] [ 3.83106125e-07 2.26306247e+01 0.00000000e+00] [ 7.26899427e-08 -2.67055872e-07 2.26306253e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:40 -1964.055552* 0.0028 FIRE: 1 11:12:40 -1964.055554* 0.0027 FIRE: 2 11:12:40 -1964.055556* 0.0024 FIRE: 3 11:12:40 -1964.055558* 0.0021 FIRE: 4 11:12:40 -1964.055560* 0.0016 FIRE: 5 11:12:40 -1964.055561* 0.0011 FIRE: 6 11:12:40 -1964.055561* 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600821 Iterations: 147 Function evaluations: 337 Current VFE: 3.6008212171011564 Energy of Supercell: -1971.5069821366276 Unrelaxed Cell Volume: 11584.580304358191 Current Relaxed Cell Volume: 11590.191442374931 Current Relaxation Volume: -5.6111380167403695 Current Cell: [[ 2.26306417e+01 0.00000000e+00 0.00000000e+00] [ 3.79363286e-07 2.26306418e+01 0.00000000e+00] [ 7.47495229e-08 -2.69381332e-07 2.26306419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:41 -1964.055561* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.600821 Iterations: 131 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:42 -1964.055561* 0.0006 FIRE: 1 11:12:42 -1964.055562* 0.0006 FIRE: 2 11:12:42 -1964.055562* 0.0006 FIRE: 3 11:12:42 -1964.055562* 0.0006 FIRE: 4 11:12:42 -1964.055562* 0.0005 FIRE: 5 11:12:42 -1964.055563* 0.0004 FIRE: 6 11:12:42 -1964.055563* 0.0003 FIRE: 7 11:12:42 -1964.055563* 0.0003 FIRE: 8 11:12:42 -1964.055563* 0.0003 FIRE: 9 11:12:42 -1964.055563* 0.0002 FIRE: 10 11:12:42 -1964.055563* 0.0001 FIRE: 11 11:12:42 -1964.055563* 0.0002 FIRE: 12 11:12:42 -1964.055563* 0.0002 FIRE: 13 11:12:42 -1964.055563* 0.0001 FIRE: 14 11:12:42 -1964.055563* 0.0001 FIRE: 15 11:12:42 -1964.055563* 0.0001 FIRE: 16 11:12:42 -1964.055563* 0.0001 FIRE: 17 11:12:42 -1964.055563* 0.0001 FIRE: 18 11:12:42 -1964.055563* 0.0001 FIRE: 19 11:12:42 -1964.055563* 0.0001 FIRE: 20 11:12:42 -1964.055563* 0.0001 Optimization terminated successfully. Current function value: 3.600819 Iterations: 199 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.6008190667230338 Vacancy Formation Energy (unrelaxed): 3.719147729186261 Unrelaxed Cell Volume: 11584.580304358191 Relaxed Cell Volume: 11590.191442374931 Relaxation Volume: -5.6111380167403695 Relaxed Cell Vector: [22.630652993947926, 3.8567986345139146e-07, 22.630652613353433, 7.252668754637482e-08, -2.763519849863981e-07, 22.63065298426129] Unrelaxed Cell Vector: [22.626989126205444, 0.0, 22.626989126205444, 0.0, 0.0, 22.626989126205444] Relaxed Cell: [[ 2.26306530e+01 0.00000000e+00 0.00000000e+00] [ 3.85679863e-07 2.26306526e+01 0.00000000e+00] [ 7.25266875e-08 -2.76351985e-07 2.26306530e+01]] Unrelaxed Cell: [[22.62698913 0. 0. ] [ 0. 22.62698913 0. ] [ 0. 0. 22.62698913]] Supercell Size: 5 Unrelaxed Cell: [[28.28373641 0. 0. ] [ 0. 28.28373641 0. ] [ 0. 0. 28.28373641]] Unrelaxed Cell Vector: [28.283736407756805, 0.0, 28.283736407756805, 0.0, 0.0, 28.283736407756805] Unrelaxed Cell Energy: -3850.5995744858183 Energy of Unrelaxed Cell With Vacancy: -3850.5995744858183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:43 -3843.029827* 0.4969 FIRE: 1 11:12:43 -3843.042497* 0.4627 FIRE: 2 11:12:43 -3843.063032* 0.3982 FIRE: 3 11:12:43 -3843.084720* 0.3114 FIRE: 4 11:12:43 -3843.102773* 0.2139 FIRE: 5 11:12:43 -3843.116213* 0.1306 FIRE: 6 11:12:43 -3843.126125* 0.1339 FIRE: 7 11:12:43 -3843.132876* 0.1019 FIRE: 8 11:12:43 -3843.136190* 0.0943 FIRE: 9 11:12:43 -3843.136655* 0.0908 FIRE: 10 11:12:43 -3843.137528* 0.0840 FIRE: 11 11:12:43 -3843.138704* 0.0743 FIRE: 12 11:12:43 -3843.140049* 0.0623 FIRE: 13 11:12:43 -3843.141421* 0.0487 FIRE: 14 11:12:43 -3843.142692* 0.0346 FIRE: 15 11:12:43 -3843.143768* 0.0292 FIRE: 16 11:12:43 -3843.144671* 0.0219 FIRE: 17 11:12:43 -3843.145307* 0.0214 FIRE: 18 11:12:43 -3843.145632* 0.0266 FIRE: 19 11:12:43 -3843.145681* 0.0370 FIRE: 20 11:12:43 -3843.145711* 0.0366 FIRE: 21 11:12:43 -3843.145769* 0.0358 FIRE: 22 11:12:43 -3843.145852* 0.0346 FIRE: 23 11:12:43 -3843.145955* 0.0331 FIRE: 24 11:12:43 -3843.146073* 0.0312 FIRE: 25 11:12:43 -3843.146198* 0.0290 FIRE: 26 11:12:43 -3843.146326* 0.0265 FIRE: 27 11:12:43 -3843.146462* 0.0235 FIRE: 28 11:12:43 -3843.146598* 0.0199 FIRE: 29 11:12:43 -3843.146724* 0.0158 FIRE: 30 11:12:43 -3843.146831* 0.0112 FIRE: 31 11:12:43 -3843.146916* 0.0075 FIRE: 32 11:12:43 -3843.146985* 0.0093 FIRE: 33 11:12:43 -3843.147055* 0.0104 FIRE: 34 11:12:43 -3843.147142* 0.0103 FIRE: 35 11:12:43 -3843.147254* 0.0088 FIRE: 36 11:12:43 -3843.147381* 0.0065 FIRE: 37 11:12:43 -3843.147491* 0.0041 FIRE: 38 11:12:43 -3843.147546* 0.0033 FIRE: 39 11:12:43 -3843.147532* 0.0058 FIRE: 40 11:12:43 -3843.147538* 0.0055 FIRE: 41 11:12:43 -3843.147549* 0.0050 FIRE: 42 11:12:43 -3843.147564* 0.0042 FIRE: 43 11:12:43 -3843.147578* 0.0032 FIRE: 44 11:12:43 -3843.147592* 0.0022 FIRE: 45 11:12:43 -3843.147602* 0.0027 FIRE: 46 11:12:43 -3843.147609* 0.0032 FIRE: 47 11:12:43 -3843.147614* 0.0035 FIRE: 48 11:12:43 -3843.147617* 0.0035 FIRE: 49 11:12:43 -3843.147622* 0.0032 FIRE: 50 11:12:43 -3843.147629* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601018 Iterations: 448 Function evaluations: 795 Current VFE: 3.6010177970929362 Energy of Supercell: -3850.5995744858183 Unrelaxed Cell Volume: 22626.133406949568 Current Relaxed Cell Volume: 22631.738267785226 Current Relaxation Volume: -5.604860835657746 Current Cell: [[ 2.82860716e+01 0.00000000e+00 0.00000000e+00] [-5.45686272e-09 2.82860718e+01 0.00000000e+00] [ 6.37467293e-07 8.45807055e-08 2.82860716e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:47 -3843.147957* 0.0017 FIRE: 1 11:12:47 -3843.147959* 0.0015 FIRE: 2 11:12:47 -3843.147963* 0.0012 FIRE: 3 11:12:47 -3843.147967* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601008 Iterations: 121 Function evaluations: 287 Current VFE: 3.601008161524078 Energy of Supercell: -3850.5995744858183 Unrelaxed Cell Volume: 22626.133406949568 Current Relaxed Cell Volume: 22631.736673921656 Current Relaxation Volume: -5.603266972088022 Current Cell: [[ 2.82860713e+01 0.00000000e+00 0.00000000e+00] [-5.44676755e-09 2.82860708e+01 0.00000000e+00] [ 6.43589615e-07 8.67674955e-08 2.82860709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:52 -3843.147967* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.601008 Iterations: 115 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:12:58 -3843.147967* 0.0008 FIRE: 1 11:12:58 -3843.147967* 0.0007 FIRE: 2 11:12:59 -3843.147968* 0.0006 FIRE: 3 11:12:59 -3843.147970* 0.0004 FIRE: 4 11:12:59 -3843.147971* 0.0003 FIRE: 5 11:12:59 -3843.147972* 0.0003 FIRE: 6 11:12:59 -3843.147973* 0.0004 FIRE: 7 11:12:59 -3843.147974* 0.0004 FIRE: 8 11:12:59 -3843.147975* 0.0004 FIRE: 9 11:12:59 -3843.147976* 0.0004 FIRE: 10 11:12:59 -3843.147978* 0.0002 FIRE: 11 11:12:59 -3843.147979* 0.0002 FIRE: 12 11:12:59 -3843.147979* 0.0003 FIRE: 13 11:12:59 -3843.147979* 0.0003 FIRE: 14 11:12:59 -3843.147979* 0.0003 FIRE: 15 11:12:59 -3843.147979* 0.0002 FIRE: 16 11:12:59 -3843.147979* 0.0002 FIRE: 17 11:12:59 -3843.147980* 0.0001 FIRE: 18 11:12:59 -3843.147980* 0.0000 FIRE: 19 11:12:59 -3843.147980* 0.0001 FIRE: 20 11:12:59 -3843.147980* 0.0001 Optimization terminated successfully. Current function value: 3.600995 Iterations: 175 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.6009952792364857 Vacancy Formation Energy (unrelaxed): 3.719147729189899 Unrelaxed Cell Volume: 22626.133406949568 Relaxed Cell Volume: 22631.736673921656 Relaxation Volume: -5.603266972088022 Relaxed Cell Vector: [28.28607259477527, -5.357754925560075e-09, 28.286072823411214, 6.511056626026053e-07, 8.881620387808921e-08, 28.28607205856679] Unrelaxed Cell Vector: [28.283736407756805, 0.0, 28.283736407756805, 0.0, 0.0, 28.283736407756805] Relaxed Cell: [[ 2.82860726e+01 0.00000000e+00 0.00000000e+00] [-5.35775493e-09 2.82860728e+01 0.00000000e+00] [ 6.51105663e-07 8.88162039e-08 2.82860721e+01]] Unrelaxed Cell: [[28.28373641 0. 0. ] [ 0. 28.28373641 0. ] [ 0. 0. 28.28373641]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.719147729188421, 3.719147729186261, 3.719147729189899] Formation Energy By Size: [3.600375319845284, 3.6008190667230338, 3.6009952792364857] Relaxation Volume By Size: [-5.658047883467589, -5.6111380167403695, -5.603266972088022] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.71914773 3.71914773] Fitting Results: (array([3.71914773e+00, 1.00839988e-10]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.60037532 3.60081907] Fitting Results: (array([ 3.60114288, -0.02072418]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-5.65804788 -5.61113802] Fitting Results: (array([-5.57690649, -2.19081756]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -4.77061036e-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: [3.60081907 3.60099528] Fitting Results: (array([ 3.60118016, -0.02310984]), 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: [-5.61113802 -5.60326697] Fitting Results: (array([-5.59500883, -1.03226815]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -1.79581594e-11]), array([6.54867842e-24]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60115886, -0.02121464]), array([1.11570276e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-5.65804788 -5.61113802 -5.60326697] Fitting Results: (array([-5.58466732, -1.95263663]), array([2.63124191e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -2.38379558e-09, 6.30394057e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60120149, -0.03097986, 0.02602013]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-5.65804788 -5.61113802 -5.60326697] Fitting Results: (array([ -5.60536635, 2.7896572 , -12.63617597]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -1.30002360e-09, 9.55689868e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60119471, -0.02650649, 0.03944704]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-5.65804788 -5.61113802 -5.60326697] Fitting Results: (array([ -5.60207482, 0.61724873, -19.15669293]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.71914773 3.71914773 3.71914773] Fitting Results: (array([ 3.71914773e+00, -9.47363824e-10, 1.99048406e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.60037532 3.60081907 3.60099528] Fitting Results: (array([ 3.60119043, -0.02505085, 0.08215919]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-5.65804788 -5.61113802 -5.60326697] Fitting Results: (array([ -5.5999962 , -0.08965373, -39.899023 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.719147729184683, 3.719147729193713], [3.719147729188559], [3.719147729198884], [3.719147729197241], [3.7191477291962034]] Formation Energy Fits By Size: [[3.6011428820122, 3.601180157939122], [3.6011588629346787], [3.6012014859179287], [3.601194708076265], [3.601190427837356]] Relaxation Volume Fits By Size: [[-5.5769064923718545, -5.595008826879], [-5.584667318949711], [-5.6053663481691745], [-5.6020748201738595], [-5.599996204753418]] [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" 3.719147729193713 "source-unit" "eV" "source-std-uncert-value" 1.2882287592220691e-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" [ "diamond" ] } "host-a" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-b" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-c" { "source-value" 5.656747281551361 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8505995744856354 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.656747281551361 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 3.601180157939122 "source-unit" "eV" "source-std-uncert-value" 2.4916581097408273e-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" [ "diamond" ] } "host-a" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-b" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-c" { "source-value" 5.656747281551361 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8505995744856354 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.656747281551361 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -5.595008826879 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01096101041746196 } "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" [ "diamond" ] } "host-a" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-b" { "source-value" 5.656747281551361 "source-unit" "angstrom" } "host-c" { "source-value" 5.656747281551361 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } ]