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 MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 [5.658032611012459] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.97409783 0. 0. ] [ 0. 16.97409783 0. ] [ 0. 0. 16.97409783]] Unrelaxed Cell Vector: [16.974097833037376, 0.0, 16.974097833037376, 0.0, 0.0, 16.974097833037376] Unrelaxed Cell Energy: -831.6000000052691 Energy of Unrelaxed Cell With Vacancy: -831.6000000052691 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:13 -825.125136* 0.6913 FIRE: 1 18:34:13 -825.154069* 0.6411 FIRE: 2 18:34:13 -825.199738* 0.5466 FIRE: 3 18:34:13 -825.244966* 0.4195 FIRE: 4 18:34:13 -825.277509* 0.2765 FIRE: 5 18:34:13 -825.296415* 0.1911 FIRE: 6 18:34:13 -825.309155* 0.2251 FIRE: 7 18:34:13 -825.322004* 0.2062 FIRE: 8 18:34:13 -825.336632* 0.1368 FIRE: 9 18:34:13 -825.349477* 0.1632 FIRE: 10 18:34:13 -825.361042* 0.1690 FIRE: 11 18:34:13 -825.375312* 0.1071 FIRE: 12 18:34:13 -825.393806* 0.4328 FIRE: 13 18:34:13 -822.373768* 5.1111 FIRE: 14 18:34:13 -825.404519* 0.7060 FIRE: 15 18:34:13 -825.409048* 0.7436 FIRE: 16 18:34:13 -825.418361* 0.6900 FIRE: 17 18:34:13 -825.426763* 0.0707 FIRE: 18 18:34:13 -825.416899* 1.7974 FIRE: 19 18:34:13 -825.422314* 1.2384 FIRE: 20 18:34:13 -825.427540* 0.4972 FIRE: 21 18:34:13 -825.429052* 0.0959 FIRE: 22 18:34:13 -825.429075* 0.0927 FIRE: 23 18:34:13 -825.429120* 0.0865 FIRE: 24 18:34:13 -825.429187* 0.0773 FIRE: 25 18:34:13 -825.429273* 0.0656 FIRE: 26 18:34:13 -825.429376* 0.0577 FIRE: 27 18:34:13 -825.429495* 0.0573 FIRE: 28 18:34:13 -825.429628* 0.0568 FIRE: 29 18:34:13 -825.429790* 0.0562 FIRE: 30 18:34:13 -825.429988* 0.0555 FIRE: 31 18:34:13 -825.430228* 0.0545 FIRE: 32 18:34:13 -825.430520* 0.0534 FIRE: 33 18:34:13 -825.430876* 0.0520 FIRE: 34 18:34:13 -825.431304* 0.0509 FIRE: 35 18:34:13 -825.431809* 0.0495 FIRE: 36 18:34:13 -825.432388* 0.0478 FIRE: 37 18:34:13 -825.433039* 0.0458 FIRE: 38 18:34:13 -825.433761* 0.0433 FIRE: 39 18:34:13 -825.434551* 0.0403 FIRE: 40 18:34:13 -825.435381* 0.0368 FIRE: 41 18:34:13 -825.436211* 0.0325 FIRE: 42 18:34:13 -825.437020* 0.0276 FIRE: 43 18:34:13 -825.437759* 0.0219 FIRE: 44 18:34:13 -825.438400* 0.0237 FIRE: 45 18:34:13 -825.438924* 0.0277 FIRE: 46 18:34:13 -825.439330* 0.0268 FIRE: 47 18:34:13 -825.439613* 0.0352 FIRE: 48 18:34:13 -825.439792* 0.0376 FIRE: 49 18:34:13 -825.439822* 0.0207 FIRE: 50 18:34:13 -825.439872* 0.0200 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304035 Iterations: 583 Function evaluations: 984 Current VFE: 2.3040351563064405 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4899.8097280292795 Current Relaxation Volume: -9.232707129295704 Current Cell: [[ 1.69847726e+01 0.00000000e+00 0.00000000e+00] [ 1.11409158e-07 1.69847728e+01 0.00000000e+00] [-8.52352353e-08 -4.04065880e-08 1.69847727e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:17 -825.445965* 0.5698 FIRE: 1 18:34:17 -825.439469* 0.7771 FIRE: 2 18:34:17 -825.444819* 0.5584 FIRE: 3 18:34:17 -825.447011* 0.3834 FIRE: 4 18:34:17 -825.447340* 0.2847 FIRE: 5 18:34:17 -825.447696* 0.1258 FIRE: 6 18:34:17 -825.447800* 0.0419 FIRE: 7 18:34:17 -825.447803* 0.0399 FIRE: 8 18:34:17 -825.447808* 0.0358 FIRE: 9 18:34:17 -825.447816* 0.0300 FIRE: 10 18:34:17 -825.447825* 0.0228 FIRE: 11 18:34:17 -825.447835* 0.0172 FIRE: 12 18:34:17 -825.447846* 0.0172 FIRE: 13 18:34:17 -825.447858* 0.0171 FIRE: 14 18:34:17 -825.447873* 0.0169 FIRE: 15 18:34:17 -825.447890* 0.0167 FIRE: 16 18:34:17 -825.447912* 0.0205 FIRE: 17 18:34:17 -825.447939* 0.0203 FIRE: 18 18:34:17 -825.447972* 0.0155 FIRE: 19 18:34:17 -825.448012* 0.0148 FIRE: 20 18:34:17 -825.448056* 0.0140 FIRE: 21 18:34:17 -825.448106* 0.0149 FIRE: 22 18:34:17 -825.448162* 0.0161 FIRE: 23 18:34:17 -825.448225* 0.0109 FIRE: 24 18:34:17 -825.448290* 0.0097 FIRE: 25 18:34:17 -825.448354* 0.0141 FIRE: 26 18:34:17 -825.448416* 0.0064 FIRE: 27 18:34:17 -825.448467* 0.0143 FIRE: 28 18:34:17 -825.448507* 0.0036 FIRE: 29 18:34:17 -825.448528* 0.0132 FIRE: 30 18:34:17 -825.448534* 0.0133 FIRE: 31 18:34:17 -825.448536* 0.0089 FIRE: 32 18:34:17 -825.448539* 0.0051 FIRE: 33 18:34:17 -825.448542* 0.0056 FIRE: 34 18:34:17 -825.448546* 0.0097 FIRE: 35 18:34:17 -825.448551* 0.0089 FIRE: 36 18:34:17 -825.448557* 0.0045 FIRE: 37 18:34:17 -825.448563* 0.0042 FIRE: 38 18:34:17 -825.448569* 0.0075 FIRE: 39 18:34:17 -825.448577* 0.0058 FIRE: 40 18:34:17 -825.448585* 0.0032 FIRE: 41 18:34:17 -825.448593* 0.0069 FIRE: 42 18:34:17 -825.448602* 0.0022 FIRE: 43 18:34:17 -825.448609* 0.0071 FIRE: 44 18:34:17 -825.448615* 0.0025 FIRE: 45 18:34:17 -825.448620* 0.0035 FIRE: 46 18:34:17 -825.448623* 0.0086 FIRE: 47 18:34:17 -825.448626* 0.0097 FIRE: 48 18:34:17 -825.448629* 0.0107 FIRE: 49 18:34:17 -825.448630* 0.0035 FIRE: 50 18:34:17 -825.448631* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300875 Iterations: 174 Function evaluations: 389 Current VFE: 2.3008750034638297 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4902.501493709183 Current Relaxation Volume: -11.92447280919896 Current Cell: [[ 1.69878823e+01 0.00000000e+00 0.00000000e+00] [ 1.09401409e-07 1.69878824e+01 0.00000000e+00] [-8.71165373e-08 -4.11969183e-08 1.69878824e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:21 -825.449125* 0.1600 FIRE: 1 18:34:21 -825.448442* 0.3381 FIRE: 2 18:34:21 -825.449203* 0.1015 FIRE: 3 18:34:21 -825.448814* 0.2965 FIRE: 4 18:34:21 -825.449007* 0.2216 FIRE: 5 18:34:21 -825.449213* 0.0985 FIRE: 6 18:34:21 -825.449260* 0.0356 FIRE: 7 18:34:21 -825.449261* 0.0338 FIRE: 8 18:34:21 -825.449263* 0.0302 FIRE: 9 18:34:21 -825.449264* 0.0250 FIRE: 10 18:34:21 -825.449266* 0.0185 FIRE: 11 18:34:21 -825.449268* 0.0110 FIRE: 12 18:34:21 -825.449268* 0.0030 FIRE: 13 18:34:21 -825.449268* 0.0049 FIRE: 14 18:34:21 -825.449268* 0.0048 FIRE: 15 18:34:21 -825.449268* 0.0047 FIRE: 16 18:34:21 -825.449268* 0.0045 FIRE: 17 18:34:21 -825.449268* 0.0043 FIRE: 18 18:34:21 -825.449269* 0.0040 FIRE: 19 18:34:21 -825.449269* 0.0036 FIRE: 20 18:34:21 -825.449269* 0.0032 FIRE: 21 18:34:21 -825.449269* 0.0027 FIRE: 22 18:34:21 -825.449269* 0.0021 FIRE: 23 18:34:21 -825.449269* 0.0018 FIRE: 24 18:34:21 -825.449269* 0.0018 FIRE: 25 18:34:21 -825.449269* 0.0017 FIRE: 26 18:34:21 -825.449269* 0.0017 FIRE: 27 18:34:21 -825.449269* 0.0017 FIRE: 28 18:34:21 -825.449269* 0.0021 FIRE: 29 18:34:22 -825.449270* 0.0023 FIRE: 30 18:34:22 -825.449270* 0.0022 FIRE: 31 18:34:22 -825.449270* 0.0017 FIRE: 32 18:34:22 -825.449270* 0.0014 FIRE: 33 18:34:22 -825.449271* 0.0013 FIRE: 34 18:34:22 -825.449271* 0.0014 FIRE: 35 18:34:22 -825.449271* 0.0018 FIRE: 36 18:34:22 -825.449272* 0.0012 FIRE: 37 18:34:22 -825.449272* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300688 Iterations: 169 Function evaluations: 364 Current VFE: 2.3006876658031388 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4903.2740074840785 Current Relaxation Volume: -12.696986584094702 Current Cell: [[ 1.69887746e+01 0.00000000e+00 0.00000000e+00] [ 1.08582401e-07 1.69887746e+01 0.00000000e+00] [-8.89980657e-08 -4.21103529e-08 1.69887746e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:26 -825.449312* 0.0423 FIRE: 1 18:34:26 -825.449262* 0.0991 FIRE: 2 18:34:26 -825.449321* 0.0182 FIRE: 3 18:34:26 -825.449283* 0.0844 FIRE: 4 18:34:26 -825.449299* 0.0653 FIRE: 5 18:34:26 -825.449317* 0.0322 FIRE: 6 18:34:26 -825.449323* 0.0070 FIRE: 7 18:34:26 -825.449323* 0.0067 FIRE: 8 18:34:26 -825.449323* 0.0059 FIRE: 9 18:34:26 -825.449323* 0.0049 FIRE: 10 18:34:26 -825.449323* 0.0036 FIRE: 11 18:34:26 -825.449323* 0.0021 FIRE: 12 18:34:26 -825.449323* 0.0007 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300674 Iterations: 170 Function evaluations: 370 Current VFE: 2.300673905873964 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4903.479916161542 Current Relaxation Volume: -12.902895261558115 Current Cell: [[ 1.69890123e+01 0.00000000e+00 0.00000000e+00] [ 1.08080053e-07 1.69890126e+01 0.00000000e+00] [-9.17062205e-08 -4.25618628e-08 1.69890124e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:29 -825.449326* 0.0107 FIRE: 1 18:34:29 -825.449323* 0.0257 FIRE: 2 18:34:29 -825.449327* 0.0040 FIRE: 3 18:34:29 -825.449324* 0.0213 FIRE: 4 18:34:29 -825.449325* 0.0167 FIRE: 5 18:34:29 -825.449327* 0.0085 FIRE: 6 18:34:29 -825.449327* 0.0015 FIRE: 7 18:34:29 -825.449327* 0.0014 FIRE: 8 18:34:29 -825.449327* 0.0012 FIRE: 9 18:34:29 -825.449327* 0.0010 FIRE: 10 18:34:29 -825.449327* 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300673 Iterations: 143 Function evaluations: 333 Current VFE: 2.3006726288900836 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4903.535166697985 Current Relaxation Volume: -12.95814579800117 Current Cell: [[ 1.69890762e+01 0.00000000e+00 0.00000000e+00] [ 1.07818907e-07 1.69890762e+01 0.00000000e+00] [-9.22363366e-08 -4.36272992e-08 1.69890763e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:33 -825.449327* 0.0022 FIRE: 1 18:34:33 -825.449327* 0.0055 FIRE: 2 18:34:33 -825.449328* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300672 Iterations: 161 Function evaluations: 341 Current VFE: 2.3006724312683673 Energy of Supercell: -831.6000000052691 Unrelaxed Cell Volume: 4890.577020899984 Current Relaxed Cell Volume: 4903.5501076902965 Current Relaxation Volume: -12.973086790312664 Current Cell: [[ 1.69890934e+01 0.00000000e+00 0.00000000e+00] [ 1.08075404e-07 1.69890935e+01 0.00000000e+00] [-9.49436043e-08 -4.47182213e-08 1.69890936e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:36 -825.449328* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.300672 Iterations: 123 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:39 -825.449328* 0.0005 FIRE: 1 18:34:39 -825.449328* 0.0005 FIRE: 2 18:34:39 -825.449328* 0.0004 FIRE: 3 18:34:39 -825.449328* 0.0003 FIRE: 4 18:34:39 -825.449328* 0.0003 FIRE: 5 18:34:39 -825.449328* 0.0009 FIRE: 6 18:34:39 -825.449328* 0.0028 FIRE: 7 18:34:39 -825.449328* 0.0004 FIRE: 8 18:34:39 -825.449328* 0.0023 FIRE: 9 18:34:39 -825.449328* 0.0018 FIRE: 10 18:34:39 -825.449328* 0.0009 FIRE: 11 18:34:39 -825.449328* 0.0002 FIRE: 12 18:34:39 -825.449328* 0.0010 FIRE: 13 18:34:39 -825.449328* 0.0010 FIRE: 14 18:34:39 -825.449328* 0.0009 FIRE: 15 18:34:39 -825.449328* 0.0007 FIRE: 16 18:34:39 -825.449328* 0.0005 FIRE: 17 18:34:39 -825.449328* 0.0003 FIRE: 18 18:34:39 -825.449328* 0.0002 FIRE: 19 18:34:39 -825.449328* 0.0002 FIRE: 20 18:34:39 -825.449328* 0.0003 Optimization terminated successfully. Current function value: 2.300672 Iterations: 173 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.3006715903304666 Vacancy Formation Energy (unrelaxed): 2.62486381115275 Unrelaxed Cell Volume: 4890.577020899984 Relaxed Cell Volume: 4903.5501076902965 Relaxation Volume: -12.973086790312664 Relaxed Cell Vector: [16.989097179647878, 1.0856575476507171e-07, 16.98909742998194, -9.755177755634202e-08, -4.594032530706665e-08, 16.989097458516525] Unrelaxed Cell Vector: [16.974097833037376, 0.0, 16.974097833037376, 0.0, 0.0, 16.974097833037376] Relaxed Cell: [[ 1.69890972e+01 0.00000000e+00 0.00000000e+00] [ 1.08565755e-07 1.69890974e+01 0.00000000e+00] [-9.75517776e-08 -4.59403253e-08 1.69890975e+01]] Unrelaxed Cell: [[16.97409783 0. 0. ] [ 0. 16.97409783 0. ] [ 0. 0. 16.97409783]] Supercell Size: 4 Unrelaxed Cell: [[22.63213044 0. 0. ] [ 0. 22.63213044 0. ] [ 0. 0. 22.63213044]] Unrelaxed Cell Vector: [22.632130444049835, 0.0, 22.632130444049835, 0.0, 0.0, 22.632130444049835] Unrelaxed Cell Energy: -1971.2000000125074 Energy of Unrelaxed Cell With Vacancy: -1971.2000000125074 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:44 -1964.725136* 0.6913 FIRE: 1 18:34:44 -1964.754069* 0.6411 FIRE: 2 18:34:44 -1964.799738* 0.5466 FIRE: 3 18:34:44 -1964.844966* 0.4195 FIRE: 4 18:34:44 -1964.877509* 0.2765 FIRE: 5 18:34:44 -1964.896415* 0.1911 FIRE: 6 18:34:44 -1964.909156* 0.2251 FIRE: 7 18:34:44 -1964.922006* 0.2062 FIRE: 8 18:34:44 -1964.936641* 0.1368 FIRE: 9 18:34:44 -1964.949499* 0.1631 FIRE: 10 18:34:44 -1964.961073* 0.1689 FIRE: 11 18:34:44 -1964.975284* 0.1069 FIRE: 12 18:34:44 -1964.993531* 0.4328 FIRE: 13 18:34:44 -1961.973041* 5.0160 FIRE: 14 18:34:44 -1965.006104* 0.7299 FIRE: 15 18:34:44 -1965.010871* 0.7497 FIRE: 16 18:34:44 -1965.020077* 0.6219 FIRE: 17 18:34:44 -1965.025850* 0.2701 FIRE: 18 18:34:44 -1965.026085* 0.2220 FIRE: 19 18:34:44 -1965.026464* 0.1387 FIRE: 20 18:34:44 -1965.026879* 0.0679 FIRE: 21 18:34:44 -1965.027278* 0.0656 FIRE: 22 18:34:44 -1965.027690* 0.1152 FIRE: 23 18:34:44 -1965.028181* 0.1492 FIRE: 24 18:34:44 -1965.028787* 0.1502 FIRE: 25 18:34:44 -1965.029574* 0.1144 FIRE: 26 18:34:44 -1965.030488* 0.0515 FIRE: 27 18:34:44 -1965.031429* 0.0603 FIRE: 28 18:34:44 -1965.032413* 0.1278 FIRE: 29 18:34:44 -1965.033570* 0.1022 FIRE: 30 18:34:44 -1965.034779* 0.0384 FIRE: 31 18:34:44 -1965.035844* 0.1038 FIRE: 32 18:34:44 -1965.036934* 0.0688 FIRE: 33 18:34:44 -1965.037842* 0.0871 FIRE: 34 18:34:44 -1965.038626* 0.0743 FIRE: 35 18:34:44 -1965.039215* 0.1059 FIRE: 36 18:34:44 -1965.039789* 0.0346 FIRE: 37 18:34:44 -1965.040077* 0.1658 FIRE: 38 18:34:44 -1965.040238* 0.0830 FIRE: 39 18:34:44 -1965.040353* 0.0307 FIRE: 40 18:34:44 -1965.040397* 0.1074 FIRE: 41 18:34:44 -1965.040518* 0.1195 FIRE: 42 18:34:44 -1965.040740* 0.0695 FIRE: 43 18:34:44 -1965.040934* 0.0219 FIRE: 44 18:34:44 -1965.041059* 0.0918 FIRE: 45 18:34:44 -1965.041253* 0.0846 FIRE: 46 18:34:44 -1965.041489* 0.0126 FIRE: 47 18:34:44 -1965.041644* 0.0820 FIRE: 48 18:34:44 -1965.041863* 0.0451 FIRE: 49 18:34:44 -1965.042006* 0.0842 FIRE: 50 18:34:44 -1965.042196* 0.0382 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304854 Iterations: 451 Function evaluations: 779 Current VFE: 2.304854289758623 Energy of Supercell: -1971.2000000125074 Unrelaxed Cell Volume: 11592.478864355524 Current Relaxed Cell Volume: 11603.51207855863 Current Relaxation Volume: -11.033214203105672 Current Cell: [[ 2.26393081e+01 0.00000000e+00 0.00000000e+00] [-2.49784031e-07 2.26393083e+01 0.00000000e+00] [-1.66663211e-07 -4.29972784e-08 2.26393084e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:54 -1965.045146* 0.3078 FIRE: 1 18:34:54 -1965.043056* 0.5346 FIRE: 2 18:34:54 -1965.045236* 0.2570 FIRE: 3 18:34:54 -1965.044898* 0.4032 FIRE: 4 18:34:54 -1965.045255* 0.2997 FIRE: 5 18:34:54 -1965.045640* 0.1336 FIRE: 6 18:34:54 -1965.045741* 0.0415 FIRE: 7 18:34:54 -1965.045743* 0.0395 FIRE: 8 18:34:54 -1965.045746* 0.0355 FIRE: 9 18:34:54 -1965.045750* 0.0299 FIRE: 10 18:34:54 -1965.045755* 0.0228 FIRE: 11 18:34:54 -1965.045760* 0.0147 FIRE: 12 18:34:54 -1965.045766* 0.0080 FIRE: 13 18:34:54 -1965.045770* 0.0079 FIRE: 14 18:34:54 -1965.045776* 0.0101 FIRE: 15 18:34:54 -1965.045782* 0.0167 FIRE: 16 18:34:54 -1965.045790* 0.0206 FIRE: 17 18:34:54 -1965.045801* 0.0207 FIRE: 18 18:34:54 -1965.045816* 0.0162 FIRE: 19 18:34:54 -1965.045833* 0.0073 FIRE: 20 18:34:54 -1965.045853* 0.0069 FIRE: 21 18:34:54 -1965.045875* 0.0138 FIRE: 22 18:34:54 -1965.045903* 0.0168 FIRE: 23 18:34:54 -1965.045936* 0.0102 FIRE: 24 18:34:54 -1965.045975* 0.0057 FIRE: 25 18:34:54 -1965.046019* 0.0143 FIRE: 26 18:34:54 -1965.046072* 0.0091 FIRE: 27 18:34:54 -1965.046132* 0.0085 FIRE: 28 18:34:54 -1965.046201* 0.0124 FIRE: 29 18:34:54 -1965.046279* 0.0076 FIRE: 30 18:34:54 -1965.046366* 0.0089 FIRE: 31 18:34:54 -1965.046460* 0.0166 FIRE: 32 18:34:54 -1965.046561* 0.0137 FIRE: 33 18:34:54 -1965.046663* 0.0148 FIRE: 34 18:34:54 -1965.046754* 0.0333 FIRE: 35 18:34:54 -1965.046799* 0.0832 FIRE: 36 18:34:54 -1965.046842* 0.0148 FIRE: 37 18:34:54 -1965.046817* 0.0696 FIRE: 38 18:34:54 -1965.046829* 0.0540 FIRE: 39 18:34:54 -1965.046842* 0.0267 FIRE: 40 18:34:55 -1965.046847* 0.0057 FIRE: 41 18:34:55 -1965.046847* 0.0054 FIRE: 42 18:34:55 -1965.046847* 0.0048 FIRE: 43 18:34:55 -1965.046847* 0.0040 FIRE: 44 18:34:55 -1965.046848* 0.0030 FIRE: 45 18:34:55 -1965.046848* 0.0018 FIRE: 46 18:34:55 -1965.046848* 0.0018 FIRE: 47 18:34:55 -1965.046849* 0.0018 FIRE: 48 18:34:55 -1965.046849* 0.0018 FIRE: 49 18:34:55 -1965.046850* 0.0023 FIRE: 50 18:34:55 -1965.046850* 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303081 Iterations: 165 Function evaluations: 367 Current VFE: 2.3030809986425993 Energy of Supercell: -1971.2000000125074 Unrelaxed Cell Volume: 11592.478864355524 Current Relaxed Cell Volume: 11605.212469211498 Current Relaxation Volume: -12.733604855973681 Current Cell: [[ 2.26404140e+01 0.00000000e+00 0.00000000e+00] [-2.50955155e-07 2.26404139e+01 0.00000000e+00] [-1.68296825e-07 -4.36452956e-08 2.26404143e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:00 -1965.046919* 0.0411 FIRE: 1 18:35:00 -1965.046877* 0.0929 FIRE: 2 18:35:00 -1965.046931* 0.0192 FIRE: 3 18:35:00 -1965.046902* 0.0752 FIRE: 4 18:35:00 -1965.046914* 0.0588 FIRE: 5 18:35:00 -1965.046930* 0.0300 FIRE: 6 18:35:00 -1965.046935* 0.0044 FIRE: 7 18:35:00 -1965.046935* 0.0042 FIRE: 8 18:35:00 -1965.046936* 0.0037 FIRE: 9 18:35:00 -1965.046936* 0.0031 FIRE: 10 18:35:00 -1965.046936* 0.0023 FIRE: 11 18:35:00 -1965.046936* 0.0016 FIRE: 12 18:35:00 -1965.046936* 0.0016 FIRE: 13 18:35:00 -1965.046937* 0.0016 FIRE: 14 18:35:00 -1965.046937* 0.0016 FIRE: 15 18:35:00 -1965.046938* 0.0017 FIRE: 16 18:35:00 -1965.046938* 0.0021 FIRE: 17 18:35:00 -1965.046939* 0.0020 FIRE: 18 18:35:00 -1965.046940* 0.0015 FIRE: 19 18:35:00 -1965.046941* 0.0015 FIRE: 20 18:35:00 -1965.046942* 0.0015 FIRE: 21 18:35:00 -1965.046944* 0.0015 FIRE: 22 18:35:00 -1965.046946* 0.0017 FIRE: 23 18:35:00 -1965.046948* 0.0014 FIRE: 24 18:35:00 -1965.046951* 0.0013 FIRE: 25 18:35:00 -1965.046955* 0.0015 FIRE: 26 18:35:00 -1965.046959* 0.0012 FIRE: 27 18:35:00 -1965.046963* 0.0012 FIRE: 28 18:35:00 -1965.046969* 0.0011 FIRE: 29 18:35:00 -1965.046975* 0.0012 FIRE: 30 18:35:00 -1965.046982* 0.0009 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303017 Iterations: 155 Function evaluations: 355 Current VFE: 2.3030168342611432 Energy of Supercell: -1971.2000000125074 Unrelaxed Cell Volume: 11592.478864355524 Current Relaxed Cell Volume: 11605.443242994645 Current Relaxation Volume: -12.964378639120696 Current Cell: [[ 2.26405642e+01 0.00000000e+00 0.00000000e+00] [-2.58403533e-07 2.26405638e+01 0.00000000e+00] [-1.69847902e-07 -4.48220788e-08 2.26405644e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:03 -1965.046983* 0.0054 FIRE: 1 18:35:03 -1965.046984* 0.0126 FIRE: 2 18:35:03 -1965.046985* 0.0022 FIRE: 3 18:35:03 -1965.046985* 0.0095 FIRE: 4 18:35:03 -1965.046985* 0.0075 FIRE: 5 18:35:03 -1965.046986* 0.0039 FIRE: 6 18:35:03 -1965.046986* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303014 Iterations: 149 Function evaluations: 331 Current VFE: 2.3030138987398914 Energy of Supercell: -1971.2000000125074 Unrelaxed Cell Volume: 11592.478864355524 Current Relaxed Cell Volume: 11605.47532918481 Current Relaxation Volume: -12.996464829286197 Current Cell: [[ 2.26405849e+01 0.00000000e+00 0.00000000e+00] [-2.69204394e-07 2.26405849e+01 0.00000000e+00] [-1.73342130e-07 -4.40512285e-08 2.26405852e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:06 -1965.046986* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.303014 Iterations: 118 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:10 -1965.046986* 0.0009 FIRE: 1 18:35:10 -1965.046987* 0.0010 FIRE: 2 18:35:10 -1965.046990* 0.0013 FIRE: 3 18:35:10 -1965.046993* 0.0020 FIRE: 4 18:35:10 -1965.046997* 0.0036 FIRE: 5 18:35:10 -1965.047001* 0.0077 FIRE: 6 18:35:10 -1965.047005* 0.0151 FIRE: 7 18:35:10 -1965.047008* 0.0243 FIRE: 8 18:35:10 -1965.047011* 0.0043 FIRE: 9 18:35:10 -1965.047009* 0.0192 FIRE: 10 18:35:10 -1965.047010* 0.0152 FIRE: 11 18:35:10 -1965.047011* 0.0079 FIRE: 12 18:35:10 -1965.047012* 0.0009 FIRE: 13 18:35:10 -1965.047011* 0.0084 FIRE: 14 18:35:10 -1965.047012* 0.0079 FIRE: 15 18:35:10 -1965.047012* 0.0071 FIRE: 16 18:35:10 -1965.047012* 0.0059 FIRE: 17 18:35:10 -1965.047012* 0.0044 FIRE: 18 18:35:10 -1965.047012* 0.0027 FIRE: 19 18:35:10 -1965.047012* 0.0009 FIRE: 20 18:35:10 -1965.047012* 0.0009 Optimization terminated successfully. Current function value: 2.302988 Iterations: 185 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.3029878842187372 Vacancy Formation Energy (unrelaxed): 2.624863811153773 Unrelaxed Cell Volume: 11592.478864355524 Relaxed Cell Volume: 11605.47532918481 Relaxation Volume: -12.996464829286197 Relaxed Cell Vector: [22.640581471934695, -2.6846000513814e-07, 22.64058203407951, -1.723302645155748e-07, -4.5284968983080654e-08, 22.64058145663423] Unrelaxed Cell Vector: [22.632130444049835, 0.0, 22.632130444049835, 0.0, 0.0, 22.632130444049835] Relaxed Cell: [[ 2.26405815e+01 0.00000000e+00 0.00000000e+00] [-2.68460005e-07 2.26405820e+01 0.00000000e+00] [-1.72330265e-07 -4.52849690e-08 2.26405815e+01]] Unrelaxed Cell: [[22.63213044 0. 0. ] [ 0. 22.63213044 0. ] [ 0. 0. 22.63213044]] Supercell Size: 5 Unrelaxed Cell: [[28.29016306 0. 0. ] [ 0. 28.29016306 0. ] [ 0. 0. 28.29016306]] Unrelaxed Cell Vector: [28.290163055062294, 0.0, 28.290163055062294, 0.0, 0.0, 28.290163055062294] Unrelaxed Cell Energy: -3850.0000000245427 Energy of Unrelaxed Cell With Vacancy: -3850.0000000245427 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:16 -3843.525136* 0.6913 FIRE: 1 18:35:16 -3843.554069* 0.6411 FIRE: 2 18:35:16 -3843.599738* 0.5466 FIRE: 3 18:35:16 -3843.644966* 0.4195 FIRE: 4 18:35:16 -3843.677509* 0.2765 FIRE: 5 18:35:16 -3843.696415* 0.1911 FIRE: 6 18:35:16 -3843.709156* 0.2251 FIRE: 7 18:35:16 -3843.722006* 0.2062 FIRE: 8 18:35:16 -3843.736641* 0.1368 FIRE: 9 18:35:16 -3843.749499* 0.1631 FIRE: 10 18:35:16 -3843.761073* 0.1689 FIRE: 11 18:35:16 -3843.775286* 0.1069 FIRE: 12 18:35:16 -3843.793540* 0.4328 FIRE: 13 18:35:16 -3840.773069* 5.0231 FIRE: 14 18:35:16 -3843.805958* 0.7284 FIRE: 15 18:35:16 -3843.810711* 0.7497 FIRE: 16 18:35:16 -3843.819937* 0.6278 FIRE: 17 18:35:16 -3843.825916* 0.2509 FIRE: 18 18:35:16 -3843.826132* 0.2068 FIRE: 19 18:35:16 -3843.826488* 0.1300 FIRE: 20 18:35:16 -3843.826889* 0.0679 FIRE: 21 18:35:16 -3843.827287* 0.0657 FIRE: 22 18:35:16 -3843.827706* 0.1072 FIRE: 23 18:35:16 -3843.828202* 0.1396 FIRE: 24 18:35:16 -3843.828806* 0.1405 FIRE: 25 18:35:16 -3843.829584* 0.1066 FIRE: 26 18:35:16 -3843.830486* 0.0514 FIRE: 27 18:35:16 -3843.831426* 0.0573 FIRE: 28 18:35:16 -3843.832418* 0.1192 FIRE: 29 18:35:16 -3843.833571* 0.0935 FIRE: 30 18:35:16 -3843.834767* 0.0383 FIRE: 31 18:35:16 -3843.835835* 0.0980 FIRE: 32 18:35:17 -3843.836916* 0.0600 FIRE: 33 18:35:17 -3843.837807* 0.0873 FIRE: 34 18:35:17 -3843.838587* 0.0640 FIRE: 35 18:35:17 -3843.839159* 0.1063 FIRE: 36 18:35:17 -3843.839732* 0.0344 FIRE: 37 18:35:17 -3843.840048* 0.1538 FIRE: 38 18:35:17 -3843.840193* 0.0774 FIRE: 39 18:35:17 -3843.840306* 0.0295 FIRE: 40 18:35:17 -3843.840363* 0.1001 FIRE: 41 18:35:17 -3843.840492* 0.1115 FIRE: 42 18:35:17 -3843.840712* 0.0638 FIRE: 43 18:35:17 -3843.840910* 0.0222 FIRE: 44 18:35:17 -3843.841050* 0.0863 FIRE: 45 18:35:17 -3843.841257* 0.0770 FIRE: 46 18:35:17 -3843.841500* 0.0125 FIRE: 47 18:35:17 -3843.841677* 0.0772 FIRE: 48 18:35:17 -3843.841915* 0.0360 FIRE: 49 18:35:17 -3843.842078* 0.0838 FIRE: 50 18:35:17 -3843.842297* 0.0266 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.306059 Iterations: 398 Function evaluations: 723 Current VFE: 2.3060586227397835 Energy of Supercell: -3850.0000000245427 Unrelaxed Cell Volume: 22641.56028194436 Current Relaxed Cell Volume: 22653.54958435553 Current Relaxation Volume: -11.989302411169774 Current Cell: [[2.82951557e+01 0.00000000e+00 0.00000000e+00] [1.49425112e-08 2.82951558e+01 0.00000000e+00] [1.69159832e-07 4.60915681e-08 2.82951553e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:32 -3843.843941* 0.1673 FIRE: 1 18:35:32 -3843.843348* 0.3239 FIRE: 2 18:35:32 -3843.844083* 0.1146 FIRE: 3 18:35:32 -3843.843847* 0.2510 FIRE: 4 18:35:32 -3843.843989* 0.1920 FIRE: 5 18:35:32 -3843.844153* 0.0933 FIRE: 6 18:35:32 -3843.844214* 0.0169 FIRE: 7 18:35:32 -3843.844214* 0.0161 FIRE: 8 18:35:32 -3843.844216* 0.0145 FIRE: 9 18:35:32 -3843.844219* 0.0122 FIRE: 10 18:35:32 -3843.844222* 0.0094 FIRE: 11 18:35:32 -3843.844226* 0.0079 FIRE: 12 18:35:32 -3843.844230* 0.0079 FIRE: 13 18:35:32 -3843.844236* 0.0078 FIRE: 14 18:35:32 -3843.844242* 0.0077 FIRE: 15 18:35:32 -3843.844250* 0.0076 FIRE: 16 18:35:32 -3843.844260* 0.0078 FIRE: 17 18:35:32 -3843.844272* 0.0079 FIRE: 18 18:35:32 -3843.844288* 0.0072 FIRE: 19 18:35:32 -3843.844306* 0.0071 FIRE: 20 18:35:32 -3843.844329* 0.0068 FIRE: 21 18:35:32 -3843.844356* 0.0065 FIRE: 22 18:35:32 -3843.844389* 0.0067 FIRE: 23 18:35:33 -3843.844428* 0.0060 FIRE: 24 18:35:33 -3843.844475* 0.0058 FIRE: 25 18:35:33 -3843.844530* 0.0056 FIRE: 26 18:35:33 -3843.844594* 0.0051 FIRE: 27 18:35:33 -3843.844669* 0.0048 FIRE: 28 18:35:33 -3843.844756* 0.0049 FIRE: 29 18:35:33 -3843.844856* 0.0049 FIRE: 30 18:35:33 -3843.844970* 0.0048 FIRE: 31 18:35:33 -3843.845097* 0.0069 FIRE: 32 18:35:33 -3843.845236* 0.0085 FIRE: 33 18:35:33 -3843.845383* 0.0151 FIRE: 34 18:35:33 -3843.845523* 0.0399 FIRE: 35 18:35:33 -3843.845608* 0.0987 FIRE: 36 18:35:33 -3843.845670* 0.0191 FIRE: 37 18:35:33 -3843.845638* 0.0814 FIRE: 38 18:35:33 -3843.845654* 0.0631 FIRE: 39 18:35:33 -3843.845672* 0.0314 FIRE: 40 18:35:33 -3843.845680* 0.0061 FIRE: 41 18:35:33 -3843.845680* 0.0058 FIRE: 42 18:35:33 -3843.845680* 0.0052 FIRE: 43 18:35:33 -3843.845680* 0.0043 FIRE: 44 18:35:33 -3843.845681* 0.0032 FIRE: 45 18:35:33 -3843.845681* 0.0022 FIRE: 46 18:35:33 -3843.845682* 0.0022 FIRE: 47 18:35:33 -3843.845683* 0.0022 FIRE: 48 18:35:33 -3843.845684* 0.0022 FIRE: 49 18:35:33 -3843.845685* 0.0024 FIRE: 50 18:35:33 -3843.845687* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304303 Iterations: 159 Function evaluations: 358 Current VFE: 2.304303036483816 Energy of Supercell: -3850.0000000245427 Unrelaxed Cell Volume: 22641.56028194436 Current Relaxed Cell Volume: 22654.494098185725 Current Relaxation Volume: -12.933816241366003 Current Cell: [[2.82955491e+01 0.00000000e+00 0.00000000e+00] [1.47772313e-08 2.82955487e+01 0.00000000e+00] [1.73549897e-07 4.65852126e-08 2.82955489e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:38 -3843.845697* 0.0136 FIRE: 1 18:35:38 -3843.845699* 0.0309 FIRE: 2 18:35:38 -3843.845706* 0.0060 FIRE: 3 18:35:38 -3843.845707* 0.0229 FIRE: 4 18:35:38 -3843.845709* 0.0181 FIRE: 5 18:35:38 -3843.845711* 0.0096 FIRE: 6 18:35:38 -3843.845713* 0.0020 FIRE: 7 18:35:38 -3843.845714* 0.0095 FIRE: 8 18:35:38 -3843.845715* 0.0148 FIRE: 9 18:35:38 -3843.845718* 0.0154 FIRE: 10 18:35:38 -3843.845721* 0.0116 FIRE: 11 18:35:38 -3843.845725* 0.0036 FIRE: 12 18:35:38 -3843.845729* 0.0061 FIRE: 13 18:35:38 -3843.845734* 0.0121 FIRE: 14 18:35:38 -3843.845741* 0.0100 FIRE: 15 18:35:38 -3843.845749* 0.0017 FIRE: 16 18:35:38 -3843.845758* 0.0103 FIRE: 17 18:35:38 -3843.845770* 0.0076 FIRE: 18 18:35:38 -3843.845784* 0.0068 FIRE: 19 18:35:38 -3843.845800* 0.0082 FIRE: 20 18:35:38 -3843.845818* 0.0090 FIRE: 21 18:35:38 -3843.845840* 0.0019 FIRE: 22 18:35:38 -3843.845865* 0.0121 FIRE: 23 18:35:38 -3843.845890* 0.0198 FIRE: 24 18:35:38 -3843.845917* 0.0289 FIRE: 25 18:35:38 -3843.845934* 0.0520 FIRE: 26 18:35:38 -3843.845952* 0.0064 FIRE: 27 18:35:38 -3843.845941* 0.0453 FIRE: 28 18:35:38 -3843.845946* 0.0348 FIRE: 29 18:35:38 -3843.845952* 0.0164 FIRE: 30 18:35:38 -3843.845954* 0.0053 FIRE: 31 18:35:38 -3843.845954* 0.0050 FIRE: 32 18:35:39 -3843.845954* 0.0044 FIRE: 33 18:35:39 -3843.845954* 0.0036 FIRE: 34 18:35:39 -3843.845954* 0.0026 FIRE: 35 18:35:39 -3843.845955* 0.0015 FIRE: 36 18:35:39 -3843.845955* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304045 Iterations: 150 Function evaluations: 340 Current VFE: 2.304045115163717 Energy of Supercell: -3850.0000000245427 Unrelaxed Cell Volume: 22641.56028194436 Current Relaxed Cell Volume: 22654.568341922193 Current Relaxation Volume: -13.00805997783391 Current Cell: [[2.82955796e+01 0.00000000e+00 0.00000000e+00] [1.45845369e-08 2.82955799e+01 0.00000000e+00] [1.78637354e-07 4.73782655e-08 2.82955799e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:44 -3843.845955* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.304045 Iterations: 127 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:49 -3843.845955* 0.0008 FIRE: 1 18:35:49 -3843.845957* 0.0012 FIRE: 2 18:35:49 -3843.845961* 0.0015 FIRE: 3 18:35:49 -3843.845966* 0.0021 FIRE: 4 18:35:49 -3843.845974* 0.0036 FIRE: 5 18:35:49 -3843.845982* 0.0077 FIRE: 6 18:35:49 -3843.845990* 0.0162 FIRE: 7 18:35:49 -3843.845996* 0.0279 FIRE: 8 18:35:49 -3843.846001* 0.0052 FIRE: 9 18:35:49 -3843.845999* 0.0216 FIRE: 10 18:35:49 -3843.846000* 0.0171 FIRE: 11 18:35:49 -3843.846001* 0.0090 FIRE: 12 18:35:49 -3843.846002* 0.0008 FIRE: 13 18:35:49 -3843.846002* 0.0092 FIRE: 14 18:35:49 -3843.846002* 0.0088 FIRE: 15 18:35:49 -3843.846002* 0.0078 FIRE: 16 18:35:49 -3843.846002* 0.0065 FIRE: 17 18:35:49 -3843.846002* 0.0049 FIRE: 18 18:35:49 -3843.846002* 0.0030 FIRE: 19 18:35:49 -3843.846003* 0.0011 FIRE: 20 18:35:49 -3843.846003* 0.0008 Optimization terminated successfully. Current function value: 2.303997 Iterations: 163 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.3039973339864446 Vacancy Formation Energy (unrelaxed): 2.624863811151954 Unrelaxed Cell Volume: 22641.56028194436 Relaxed Cell Volume: 22654.568341922193 Relaxation Volume: -13.00805997783391 Relaxed Cell Vector: [28.295577943922442, 1.4791253643221133e-08, 28.295578192300766, 1.8350085166462963e-07, 4.821382905580012e-08, 28.29557769754775] Unrelaxed Cell Vector: [28.290163055062294, 0.0, 28.290163055062294, 0.0, 0.0, 28.290163055062294] Relaxed Cell: [[2.82955779e+01 0.00000000e+00 0.00000000e+00] [1.47912536e-08 2.82955782e+01 0.00000000e+00] [1.83500852e-07 4.82138291e-08 2.82955777e+01]] Unrelaxed Cell: [[28.29016306 0. 0. ] [ 0. 28.29016306 0. ] [ 0. 0. 28.29016306]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.62486381115275, 2.624863811153773, 2.624863811151954] Formation Energy By Size: [2.3006715903304666, 2.3029878842187372, 2.3039973339864446] Relaxation Volume By Size: [-12.973086790312664, -12.996464829286197, -13.00805997783391] [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: [2.62486381 2.62486381] Fitting Results: (array([ 2.62486381e+00, -4.78096290e-11]), 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: [2.30067159 2.30298788] Fitting Results: (array([ 2.30467815, -0.10817718]), 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: [-12.97308679 -12.99646483] Fitting Results: (array([-13.01352448, 1.0918176 ]), 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: [2.62486381 2.62486381] Fitting Results: (array([2.62486381e+00, 2.38530490e-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: [2.30298788 2.30399733] Fitting Results: (array([ 2.30505643, -0.13238685]), 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: [-12.99646483 -13.00805998] Fitting Results: (array([-13.02022538, 1.52067522]), 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: [2.62486381 2.62486381 2.62486381] Fitting Results: (array([2.62486381e+00, 1.10766359e-11]), array([1.60739031e-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: [2.30067159 2.30298788 2.30399733] Fitting Results: (array([ 2.30484033, -0.11315434]), array([1.14897187e-08]), 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: [-12.97308679 -12.99646483 -13.00805998] Fitting Results: (array([-13.01639729, 1.1799845 ]), array([3.605437e-06]), 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: [2.62486381 2.62486381 2.62486381] Fitting Results: (array([ 2.62486381e+00, 1.18318765e-09, -3.12317233e-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: [2.30067159 2.30298788 2.30399733] Fitting Results: (array([ 2.30527287, -0.21225186, 0.26405231]), 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: [-12.97308679 -12.99646483 -13.00805998] Fitting Results: (array([-13.0240594 , 2.93542869, -4.67750469]), 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: [2.62486381 2.62486381 2.62486381] Fitting Results: (array([ 2.62486381e+00, 6.46252542e-10, -4.73479110e-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: [2.30067159 2.30298788 2.30399733] Fitting Results: (array([ 2.30520408, -0.16685604, 0.40030853]), 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: [-12.97308679 -12.99646483 -13.00805998] Fitting Results: (array([-13.02284098, 2.13127315, -7.09118972]), 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: [2.62486381 2.62486381 2.62486381] Fitting Results: (array([ 2.62486381e+00, 4.71533692e-10, -9.86149017e-09]), 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: [2.30067159 2.30298788 2.30399733] Fitting Results: (array([ 2.30516065, -0.15208423, 0.83375139]), 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: [-12.97308679 -12.99646483 -13.00805998] Fitting Results: (array([-13.02207155, 1.86960067, -14.76933114]), 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: [[2.624863811154518, 2.624863811150044], [2.6248638111526033], [2.624863811147485], [2.6248638111482983], [2.624863811148812]] Formation Energy Fits By Size: [[2.3046781527317983, 2.305056428824693], [2.304840327127282], [2.3052728651458874], [2.30520408361115], [2.3051606477482474]] Relaxation Volume Fits By Size: [[-13.013524479347954, -13.02022537958888], [-13.016397286977549], [-13.024059399829833], [-13.022840982352891], [-13.022071545981794]] [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" 2.624863811150044 "source-unit" "eV" "source-std-uncert-value" 4.7781177272554555e-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" 5.658032611012459 "source-unit" "angstrom" } "host-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "host-c" { "source-value" 5.658032611012459 "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" 3.850000000024421 "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" 5.658032611012459 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.658032611012459 "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" 2.305056428824693 "source-unit" "eV" "source-std-uncert-value" 0.00022164774312783962 } "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" 5.658032611012459 "source-unit" "angstrom" } "host-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "host-c" { "source-value" 5.658032611012459 "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" 3.850000000024421 "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" 5.658032611012459 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.658032611012459 "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" -13.02022537958888 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005852444877797065 } "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" 5.658032611012459 "source-unit" "angstrom" } "host-b" { "source-value" 5.658032611012459 "source-unit" "angstrom" } "host-c" { "source-value" 5.658032611012459 "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" ] } } ]