Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Sr fcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Sr__MO_801083489225_001 [6.12623418868] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[24.50493675 0. 0. ] [ 0. 24.50493675 0. ] [ 0. 0. 24.50493675]] Unrelaxed Cell Vector: [24.50493675472, 0.0, 24.50493675472, 0.0, 0.0, 24.50493675472] Unrelaxed Cell Energy: -409.754312103 Energy of Unrelaxed Cell With Vacancy: -409.754312103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:22 -406.553107 0.2255 FIRE: 1 22:28:22 -406.559564 0.2209 FIRE: 2 22:28:22 -406.571914 0.2116 FIRE: 3 22:28:22 -406.589085 0.1979 FIRE: 4 22:28:22 -406.609667 0.1817 FIRE: 5 22:28:22 -406.632032 0.1602 FIRE: 6 22:28:22 -406.654287 0.1356 FIRE: 7 22:28:22 -406.674730 0.1084 FIRE: 8 22:28:22 -406.693535 0.0763 FIRE: 9 22:28:22 -406.708288 0.0399 FIRE: 10 22:28:22 -406.716915 0.0397 FIRE: 11 22:28:22 -406.719010 0.0406 FIRE: 12 22:28:22 -406.719372 0.0402 FIRE: 13 22:28:22 -406.720076 0.0393 FIRE: 14 22:28:22 -406.721086 0.0379 FIRE: 15 22:28:22 -406.722347 0.0361 FIRE: 16 22:28:22 -406.723794 0.0339 FIRE: 17 22:28:22 -406.725353 0.0314 FIRE: 18 22:28:22 -406.726947 0.0285 FIRE: 19 22:28:22 -406.728661 0.0251 FIRE: 20 22:28:22 -406.730394 0.0209 FIRE: 21 22:28:22 -406.732009 0.0162 FIRE: 22 22:28:22 -406.733404 0.0109 FIRE: 23 22:28:22 -406.734447 0.0148 FIRE: 24 22:28:22 -406.735178 0.0207 FIRE: 25 22:28:22 -406.735778 0.0246 FIRE: 26 22:28:22 -406.736589 0.0258 FIRE: 27 22:28:22 -406.737677 0.0235 FIRE: 28 22:28:22 -406.738869 0.0175 FIRE: 29 22:28:22 -406.739739 0.0077 FIRE: 30 22:28:22 -406.739832 0.0048 FIRE: 31 22:28:22 -406.739874 0.0047 FIRE: 32 22:28:22 -406.739953 0.0045 FIRE: 33 22:28:22 -406.740062 0.0043 FIRE: 34 22:28:22 -406.740188 0.0039 FIRE: 35 22:28:22 -406.740320 0.0035 FIRE: 36 22:28:22 -406.740446 0.0030 FIRE: 37 22:28:22 -406.740559 0.0030 FIRE: 38 22:28:22 -406.740663 0.0031 FIRE: 39 22:28:22 -406.740751 0.0029 FIRE: 40 22:28:22 -406.740822 0.0025 FIRE: 41 22:28:22 -406.740874 0.0019 FIRE: 42 22:28:22 -406.740905 0.0017 FIRE: 43 22:28:22 -406.740907 0.0019 FIRE: 44 22:28:23 -406.740909 0.0019 FIRE: 45 22:28:23 -406.740913 0.0018 FIRE: 46 22:28:23 -406.740918 0.0017 FIRE: 47 22:28:23 -406.740925 0.0016 FIRE: 48 22:28:23 -406.740932 0.0014 FIRE: 49 22:28:23 -406.740940 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.410604 Iterations: 333 Function evaluations: 635 Current VFE: 1.41060395794 Energy of Supercell: -409.754312103 Unrelaxed Cell Volume: 14715.0166525 Current Relaxed Cell Volume: 14717.6031071 Current Relaxation Volume: -2.58645456284 Current Cell: [[ 2.46072894e+01 0.00000000e+00 0.00000000e+00] [ 5.04265592e-05 2.44560687e+01 0.00000000e+00] [-5.89685268e-05 8.18757084e-05 2.44560698e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:41 -406.743105 0.0077 FIRE: 1 22:28:41 -406.743111 0.0076 FIRE: 2 22:28:42 -406.743121 0.0074 FIRE: 3 22:28:42 -406.743135 0.0072 FIRE: 4 22:28:42 -406.743154 0.0069 FIRE: 5 22:28:42 -406.743176 0.0065 FIRE: 6 22:28:42 -406.743200 0.0061 FIRE: 7 22:28:42 -406.743225 0.0056 FIRE: 8 22:28:42 -406.743254 0.0051 FIRE: 9 22:28:42 -406.743287 0.0045 FIRE: 10 22:28:42 -406.743322 0.0038 FIRE: 11 22:28:42 -406.743360 0.0031 FIRE: 12 22:28:42 -406.743399 0.0025 FIRE: 13 22:28:42 -406.743438 0.0023 FIRE: 14 22:28:42 -406.743477 0.0021 FIRE: 15 22:28:42 -406.743513 0.0018 FIRE: 16 22:28:42 -406.743548 0.0025 FIRE: 17 22:28:42 -406.743581 0.0028 FIRE: 18 22:28:42 -406.743613 0.0027 FIRE: 19 22:28:42 -406.743644 0.0021 FIRE: 20 22:28:42 -406.743672 0.0013 FIRE: 21 22:28:42 -406.743698 0.0013 FIRE: 22 22:28:42 -406.743724 0.0014 FIRE: 23 22:28:42 -406.743760 0.0012 FIRE: 24 22:28:42 -406.743802 0.0010 FIRE: 25 22:28:42 -406.743836 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.409820 Iterations: 186 Function evaluations: 399 Current VFE: 1.40982034213 Energy of Supercell: -409.754312103 Unrelaxed Cell Volume: 14715.0166525 Current Relaxed Cell Volume: 14718.0186066 Current Relaxation Volume: -3.00195408183 Current Cell: [[ 2.46168044e+01 0.00000000e+00 0.00000000e+00] [ 5.14539978e-05 2.44516861e+01 0.00000000e+00] [-5.97167182e-05 8.12807425e-05 2.44516888e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:55 -406.743889 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.409820 Iterations: 223 Function evaluations: 444 Step Time Energy fmax FIRE: 0 22:29:09 -406.743889 0.0010 FIRE: 1 22:29:09 -406.743889 0.0010 FIRE: 2 22:29:09 -406.743890 0.0009 FIRE: 3 22:29:09 -406.743891 0.0009 FIRE: 4 22:29:09 -406.743892 0.0008 FIRE: 5 22:29:09 -406.743894 0.0008 FIRE: 6 22:29:09 -406.743896 0.0007 FIRE: 7 22:29:09 -406.743897 0.0006 FIRE: 8 22:29:09 -406.743899 0.0006 FIRE: 9 22:29:10 -406.743901 0.0005 FIRE: 10 22:29:10 -406.743904 0.0005 FIRE: 11 22:29:10 -406.743906 0.0005 FIRE: 12 22:29:10 -406.743908 0.0004 FIRE: 13 22:29:10 -406.743911 0.0004 FIRE: 14 22:29:10 -406.743914 0.0003 FIRE: 15 22:29:10 -406.743917 0.0003 FIRE: 16 22:29:10 -406.743919 0.0003 FIRE: 17 22:29:10 -406.743921 0.0003 FIRE: 18 22:29:10 -406.743923 0.0004 FIRE: 19 22:29:10 -406.743925 0.0005 Optimization terminated successfully. Current function value: 1.409782 Iterations: 296 Function evaluations: 609 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.40978190706 Vacancy Formation Energy (unrelaxed): 1.60060278165 Unrelaxed Cell Volume: 14715.0166525 Relaxed Cell Volume: 14718.0186066 Relaxation Volume: -3.00195408183 Relaxed Cell Vector: [24.617049868584033, 5.59160207480072e-05, 24.45156019368608, -7.824703977687571e-05, 3.352774406689403e-05, 24.451558323990717] Unrelaxed Cell Vector: [24.50493675472, 0.0, 24.50493675472, 0.0, 0.0, 24.50493675472] Relaxed Cell: [[ 2.46170499e+01 0.00000000e+00 0.00000000e+00] [ 5.59160207e-05 2.44515602e+01 0.00000000e+00] [-7.82470398e-05 3.35277441e-05 2.44515583e+01]] Unrelaxed Cell: [[24.50493675 0. 0. ] [ 0. 24.50493675 0. ] [ 0. 0. 24.50493675]] Supercell Size: 5 Unrelaxed Cell: [[30.63117094 0. 0. ] [ 0. 30.63117094 0. ] [ 0. 0. 30.63117094]] Unrelaxed Cell Vector: [30.6311709434, 0.0, 30.6311709434, 0.0, 0.0, 30.6311709434] Unrelaxed Cell Energy: -800.301390826 Energy of Unrelaxed Cell With Vacancy: -800.301390826 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:30 -797.100185 0.2255 FIRE: 1 22:29:30 -797.106642 0.2209 FIRE: 2 22:29:30 -797.118992 0.2116 FIRE: 3 22:29:30 -797.136164 0.1979 FIRE: 4 22:29:30 -797.156762 0.1817 FIRE: 5 22:29:30 -797.179138 0.1602 FIRE: 6 22:29:30 -797.201407 0.1356 FIRE: 7 22:29:30 -797.221869 0.1085 FIRE: 8 22:29:30 -797.240706 0.0764 FIRE: 9 22:29:30 -797.255507 0.0399 FIRE: 10 22:29:30 -797.264209 0.0398 FIRE: 11 22:29:30 -797.266388 0.0393 FIRE: 12 22:29:31 -797.266745 0.0388 FIRE: 13 22:29:31 -797.267441 0.0379 FIRE: 14 22:29:31 -797.268437 0.0366 FIRE: 15 22:29:31 -797.269681 0.0349 FIRE: 16 22:29:31 -797.271108 0.0327 FIRE: 17 22:29:31 -797.272645 0.0303 FIRE: 18 22:29:31 -797.274215 0.0275 FIRE: 19 22:29:31 -797.275903 0.0241 FIRE: 20 22:29:31 -797.277606 0.0201 FIRE: 21 22:29:31 -797.279215 0.0169 FIRE: 22 22:29:31 -797.280568 0.0117 FIRE: 23 22:29:31 -797.281565 0.0146 FIRE: 24 22:29:31 -797.282246 0.0205 FIRE: 25 22:29:31 -797.282796 0.0244 FIRE: 26 22:29:31 -797.283454 0.0255 FIRE: 27 22:29:31 -797.284401 0.0233 FIRE: 28 22:29:31 -797.285619 0.0173 FIRE: 29 22:29:31 -797.286722 0.0077 FIRE: 30 22:29:31 -797.287156 0.0050 FIRE: 31 22:29:31 -797.287196 0.0049 FIRE: 32 22:29:31 -797.287272 0.0047 FIRE: 33 22:29:31 -797.287375 0.0044 FIRE: 34 22:29:31 -797.287498 0.0040 FIRE: 35 22:29:31 -797.287629 0.0036 FIRE: 36 22:29:32 -797.287759 0.0031 FIRE: 37 22:29:32 -797.287881 0.0027 FIRE: 38 22:29:32 -797.288001 0.0025 FIRE: 39 22:29:32 -797.288114 0.0024 FIRE: 40 22:29:32 -797.288220 0.0027 FIRE: 41 22:29:32 -797.288317 0.0026 FIRE: 42 22:29:32 -797.288403 0.0023 FIRE: 43 22:29:32 -797.288470 0.0033 FIRE: 44 22:29:32 -797.288520 0.0028 FIRE: 45 22:29:32 -797.288550 0.0034 FIRE: 46 22:29:32 -797.288581 0.0033 FIRE: 47 22:29:32 -797.288629 0.0024 FIRE: 48 22:29:32 -797.288721 0.0025 FIRE: 49 22:29:32 -797.288798 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.405815 Iterations: 201 Function evaluations: 431 Current VFE: 1.40581494275 Energy of Supercell: -800.301390826 Unrelaxed Cell Volume: 28740.2668994 Current Relaxed Cell Volume: 28755.6734526 Current Relaxation Volume: -15.406553158 Current Cell: [[3.05699395e+01 0.00000000e+00 0.00000000e+00] [4.67270556e-05 3.05699411e+01 0.00000000e+00] [4.51882127e-05 4.64596467e-05 3.07704865e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:58 -797.294973 0.0089 FIRE: 1 22:29:58 -797.294984 0.0088 FIRE: 2 22:29:58 -797.295006 0.0086 FIRE: 3 22:29:59 -797.295036 0.0082 FIRE: 4 22:29:59 -797.295074 0.0077 FIRE: 5 22:29:59 -797.295118 0.0072 FIRE: 6 22:29:59 -797.295166 0.0066 FIRE: 7 22:29:59 -797.295215 0.0059 FIRE: 8 22:29:59 -797.295271 0.0051 FIRE: 9 22:29:59 -797.295332 0.0042 FIRE: 10 22:29:59 -797.295398 0.0034 FIRE: 11 22:29:59 -797.295469 0.0033 FIRE: 12 22:29:59 -797.295545 0.0032 FIRE: 13 22:29:59 -797.295626 0.0030 FIRE: 14 22:29:59 -797.295709 0.0026 FIRE: 15 22:29:59 -797.295789 0.0022 FIRE: 16 22:29:59 -797.295861 0.0030 FIRE: 17 22:29:59 -797.295922 0.0033 FIRE: 18 22:29:59 -797.295970 0.0027 FIRE: 19 22:29:59 -797.295998 0.0016 FIRE: 20 22:29:59 -797.296006 0.0012 FIRE: 21 22:29:59 -797.296008 0.0012 FIRE: 22 22:29:59 -797.296013 0.0011 FIRE: 23 22:29:59 -797.296020 0.0010 FIRE: 24 22:29:59 -797.296028 0.0010 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.404739 Iterations: 174 Function evaluations: 398 Current VFE: 1.40473919271 Energy of Supercell: -800.301390826 Unrelaxed Cell Volume: 28740.2668994 Current Relaxed Cell Volume: 28755.7861342 Current Relaxation Volume: -15.5192347705 Current Cell: [[3.05673523e+01 0.00000000e+00 0.00000000e+00] [4.66815332e-05 3.05673528e+01 0.00000000e+00] [4.52223996e-05 4.70223107e-05 3.07758171e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:21 -797.296049 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.404739 Iterations: 227 Function evaluations: 463 Step Time Energy fmax FIRE: 0 22:30:48 -797.296049 0.0009 FIRE: 1 22:30:48 -797.296049 0.0009 FIRE: 2 22:30:48 -797.296050 0.0009 FIRE: 3 22:30:48 -797.296052 0.0009 FIRE: 4 22:30:48 -797.296054 0.0009 FIRE: 5 22:30:48 -797.296056 0.0009 FIRE: 6 22:30:48 -797.296058 0.0009 FIRE: 7 22:30:48 -797.296061 0.0009 FIRE: 8 22:30:48 -797.296065 0.0009 FIRE: 9 22:30:48 -797.296069 0.0008 FIRE: 10 22:30:48 -797.296073 0.0008 FIRE: 11 22:30:48 -797.296079 0.0008 FIRE: 12 22:30:48 -797.296085 0.0007 FIRE: 13 22:30:48 -797.296091 0.0007 FIRE: 14 22:30:48 -797.296098 0.0006 FIRE: 15 22:30:49 -797.296106 0.0005 FIRE: 16 22:30:49 -797.296113 0.0004 FIRE: 17 22:30:49 -797.296120 0.0005 FIRE: 18 22:30:49 -797.296127 0.0006 FIRE: 19 22:30:49 -797.296135 0.0007 Optimization terminated successfully. Current function value: 1.404646 Iterations: 205 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.40464599899 Vacancy Formation Energy (unrelaxed): 1.60060278165 Unrelaxed Cell Volume: 28740.2668994 Relaxed Cell Volume: 28755.7861342 Relaxation Volume: -15.5192347705 Relaxed Cell Vector: [30.567142338210928, 4.6880214962320844e-05, 30.56714159895514, 4.5057794429091e-05, 4.75203035383529e-05, 30.77618203744919] Unrelaxed Cell Vector: [30.6311709434, 0.0, 30.6311709434, 0.0, 0.0, 30.6311709434] Relaxed Cell: [[3.05671423e+01 0.00000000e+00 0.00000000e+00] [4.68802150e-05 3.05671416e+01 0.00000000e+00] [4.50577944e-05 4.75203035e-05 3.07761820e+01]] Unrelaxed Cell: [[30.63117094 0. 0. ] [ 0. 30.63117094 0. ] [ 0. 0. 30.63117094]] Supercell Size: 6 Unrelaxed Cell: [[36.75740513 0. 0. ] [ 0. 36.75740513 0. ] [ 0. 0. 36.75740513]] Unrelaxed Cell Vector: [36.757405132079995, 0.0, 36.757405132079995, 0.0, 0.0, 36.757405132079995] Unrelaxed Cell Energy: -1382.92080335 Energy of Unrelaxed Cell With Vacancy: -1382.92080335 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:17 -1379.719598 0.2255 FIRE: 1 22:31:17 -1379.726055 0.2209 FIRE: 2 22:31:17 -1379.738405 0.2116 FIRE: 3 22:31:17 -1379.755576 0.1979 FIRE: 4 22:31:17 -1379.776174 0.1817 FIRE: 5 22:31:17 -1379.798550 0.1602 FIRE: 6 22:31:17 -1379.820820 0.1356 FIRE: 7 22:31:18 -1379.841283 0.1085 FIRE: 8 22:31:18 -1379.860120 0.0764 FIRE: 9 22:31:18 -1379.874923 0.0399 FIRE: 10 22:31:18 -1379.883626 0.0398 FIRE: 11 22:31:18 -1379.885807 0.0393 FIRE: 12 22:31:18 -1379.886164 0.0388 FIRE: 13 22:31:18 -1379.886860 0.0379 FIRE: 14 22:31:18 -1379.887856 0.0366 FIRE: 15 22:31:18 -1379.889101 0.0349 FIRE: 16 22:31:18 -1379.890528 0.0328 FIRE: 17 22:31:18 -1379.892066 0.0303 FIRE: 18 22:31:18 -1379.893638 0.0275 FIRE: 19 22:31:18 -1379.895328 0.0241 FIRE: 20 22:31:18 -1379.897066 0.0216 FIRE: 21 22:31:18 -1379.898694 0.0169 FIRE: 22 22:31:18 -1379.900063 0.0116 FIRE: 23 22:31:18 -1379.901078 0.0146 FIRE: 24 22:31:18 -1379.901780 0.0205 FIRE: 25 22:31:18 -1379.902362 0.0244 FIRE: 26 22:31:18 -1379.903061 0.0256 FIRE: 27 22:31:19 -1379.904054 0.0233 FIRE: 28 22:31:19 -1379.905243 0.0174 FIRE: 29 22:31:19 -1379.906247 0.0078 FIRE: 30 22:31:19 -1379.906602 0.0049 FIRE: 31 22:31:19 -1379.906646 0.0048 FIRE: 32 22:31:19 -1379.906729 0.0046 FIRE: 33 22:31:19 -1379.906845 0.0043 FIRE: 34 22:31:19 -1379.906982 0.0039 FIRE: 35 22:31:19 -1379.907131 0.0035 FIRE: 36 22:31:19 -1379.907279 0.0030 FIRE: 37 22:31:19 -1379.907420 0.0029 FIRE: 38 22:31:19 -1379.907561 0.0027 FIRE: 39 22:31:19 -1379.907696 0.0024 FIRE: 40 22:31:19 -1379.907824 0.0025 FIRE: 41 22:31:19 -1379.907943 0.0024 FIRE: 42 22:31:19 -1379.908048 0.0020 FIRE: 43 22:31:19 -1379.908133 0.0016 FIRE: 44 22:31:19 -1379.908190 0.0028 FIRE: 45 22:31:19 -1379.908227 0.0035 FIRE: 46 22:31:19 -1379.908268 0.0035 FIRE: 47 22:31:19 -1379.908327 0.0028 FIRE: 48 22:31:19 -1379.908388 0.0028 FIRE: 49 22:31:19 -1379.908436 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: 1.398589 Iterations: 197 Function evaluations: 429 Current VFE: 1.39858906614 Energy of Supercell: -1382.92080335 Unrelaxed Cell Volume: 49663.1812022 Current Relaxed Cell Volume: 49698.6520582 Current Relaxation Volume: -35.4708560297 Current Cell: [[ 3.66845160e+01 0.00000000e+00 0.00000000e+00] [ 4.57084694e-05 3.66845142e+01 0.00000000e+00] [ 3.11982323e-05 -1.98523307e-04 3.69299776e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:04 -1379.921612 0.0091 FIRE: 1 22:32:05 -1379.921621 0.0090 FIRE: 2 22:32:05 -1379.921640 0.0087 FIRE: 3 22:32:05 -1379.921666 0.0083 FIRE: 4 22:32:05 -1379.921699 0.0078 FIRE: 5 22:32:05 -1379.921736 0.0072 FIRE: 6 22:32:05 -1379.921776 0.0065 FIRE: 7 22:32:05 -1379.921817 0.0058 FIRE: 8 22:32:05 -1379.921862 0.0050 FIRE: 9 22:32:05 -1379.921910 0.0041 FIRE: 10 22:32:05 -1379.921962 0.0035 FIRE: 11 22:32:05 -1379.922016 0.0035 FIRE: 12 22:32:05 -1379.922074 0.0033 FIRE: 13 22:32:05 -1379.922135 0.0029 FIRE: 14 22:32:05 -1379.922196 0.0023 FIRE: 15 22:32:05 -1379.922254 0.0016 FIRE: 16 22:32:05 -1379.922306 0.0020 FIRE: 17 22:32:05 -1379.922354 0.0027 FIRE: 18 22:32:05 -1379.922399 0.0038 FIRE: 19 22:32:05 -1379.922439 0.0028 FIRE: 20 22:32:06 -1379.922468 0.0013 FIRE: 21 22:32:06 -1379.922484 0.0013 FIRE: 22 22:32:06 -1379.922487 0.0013 FIRE: 23 22:32:06 -1379.922492 0.0011 FIRE: 24 22:32:06 -1379.922499 0.0010 FIRE: 25 22:32:06 -1379.922506 0.0008 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.397684 Iterations: 171 Function evaluations: 394 Current VFE: 1.39768388509 Energy of Supercell: -1382.92080335 Unrelaxed Cell Volume: 49663.1812022 Current Relaxed Cell Volume: 49699.1249991 Current Relaxation Volume: -35.943796898 Current Cell: [[ 3.66829751e+01 0.00000000e+00 0.00000000e+00] [ 4.56721275e-05 3.66829739e+01 0.00000000e+00] [ 3.16362749e-05 -1.97869550e-04 3.69334311e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:45 -1379.922517 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.397684 Iterations: 192 Function evaluations: 410 Step Time Energy fmax FIRE: 0 22:33:26 -1379.922517 0.0008 FIRE: 1 22:33:27 -1379.922517 0.0008 FIRE: 2 22:33:27 -1379.922518 0.0008 FIRE: 3 22:33:27 -1379.922519 0.0008 FIRE: 4 22:33:27 -1379.922521 0.0008 FIRE: 5 22:33:27 -1379.922522 0.0008 FIRE: 6 22:33:27 -1379.922525 0.0008 FIRE: 7 22:33:27 -1379.922527 0.0008 FIRE: 8 22:33:27 -1379.922530 0.0007 FIRE: 9 22:33:27 -1379.922533 0.0007 FIRE: 10 22:33:27 -1379.922537 0.0007 FIRE: 11 22:33:27 -1379.922542 0.0006 FIRE: 12 22:33:27 -1379.922547 0.0006 FIRE: 13 22:33:27 -1379.922553 0.0006 FIRE: 14 22:33:27 -1379.922560 0.0006 FIRE: 15 22:33:27 -1379.922566 0.0005 FIRE: 16 22:33:27 -1379.922573 0.0004 FIRE: 17 22:33:27 -1379.922580 0.0005 FIRE: 18 22:33:27 -1379.922586 0.0006 FIRE: 19 22:33:27 -1379.922592 0.0006 Optimization terminated successfully. Current function value: 1.397602 Iterations: 381 Function evaluations: 734 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.39760225091 Vacancy Formation Energy (unrelaxed): 1.60060278166 Unrelaxed Cell Volume: 49663.1812022 Relaxed Cell Volume: 49699.1249991 Relaxation Volume: -35.943796898 Relaxed Cell Vector: [36.682891635805674, -1.0996977198107803e-06, 36.68289228885129, 1.9663484788724424e-05, 4.036680535440861e-07, 36.933583852762865] Unrelaxed Cell Vector: [36.757405132079995, 0.0, 36.757405132079995, 0.0, 0.0, 36.757405132079995] Relaxed Cell: [[ 3.66828916e+01 0.00000000e+00 0.00000000e+00] [-1.09969772e-06 3.66828923e+01 0.00000000e+00] [ 1.96634848e-05 4.03668054e-07 3.69335839e+01]] Unrelaxed Cell: [[36.75740513 0. 0. ] [ 0. 36.75740513 0. ] [ 0. 0. 36.75740513]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.600602781651503, 1.600602781654061, 1.6006027816574715] Formation Energy By Size: [1.4097819070565833, 1.4046459989908726, 1.3976022509091308] Relaxation Volume By Size: [-3.001954081832082, -15.51923477049786, -35.943796897998254] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -3.35515894e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.40978191 1.404646 ] Fitting Results: (array([1.39925751, 0.67356171]), 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: [ -3.00195408 -15.51923477] Fitting Results: (array([ -28.65211943, 1641.61058212]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -1.01192286e-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: [1.404646 1.39760225] Fitting Results: (array([1.38792677, 2.08990328]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-15.51923477 -35.9437969 ] Fitting Results: (array([ -63.99951411, 6060.03491695]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -5.07489177e-10]), array([1.58735954e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.40978191 1.404646 1.39760225] Fitting Results: (array([1.39427412, 1.03373445]), array([6.95837988e-06]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -3.00195408 -15.51923477 -35.9437969 ] Fitting Results: (array([ -44.19829296, 2765.20676963]), array([67.71844529]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -3.94584906e-09, 1.19367776e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.40978191 1.404646 1.39760225] Fitting Results: (array([ 1.37877214, 8.23266106, -24.99214417]), 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: [ -3.00195408 -15.51923477 -35.9437969 ] Fitting Results: (array([ -92.5583363 , 25223.00460691, -77965.58458059]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -2.32227411e-09, 2.30738650e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.40978191 1.404646 1.39760225] Fitting Results: (array([ 1.38143825, 4.83336686, -48.30996931]), 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: [ -3.00195408 -15.51923477 -35.9437969 ] Fitting Results: (array([-8.42411201e+01, 1.46185540e+04, -1.50707957e+05]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.60060278 1.60060278 1.60060278] Fitting Results: (array([ 1.60060278e+00, -1.78895804e-09, 6.15235976e-08]), 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: [1.40978191 1.404646 1.39760225] Fitting Results: (array([ 1.38315594, 3.71675792, -128.81253798]), 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: [ -3.00195408 -15.51923477 -35.9437969 ] Fitting Results: (array([-7.88826277e+01, 1.11351766e+04, -4.01844066e+05]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.6006027816567439, 1.6006027816621566]) list([1.6006027816591248]) list([1.6006027816665298]) list([1.6006027816652566]) list([1.600602781664435])] Formation Energy Fits By Size: [list([1.399257505282585, 1.38792677277487]) list([1.3942741243177323]) list([1.3787721412123457]) list([1.3814382543087502]) list([1.3831559380347793])] Relaxation Volume Fits By Size: [list([-28.65211942745866, -63.999514106103184]) list([-44.19829295849481]) list([-92.55833629679584]) list([-84.24112010513905]) list([-78.88262765500617])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.6006027816621566 "source-unit" "eV" "source-std-uncert-value" 8.163417987816514e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-c" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6006027816512987 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.38792677277487 "source-unit" "eV" "source-std-uncert-value" 0.009154995531669692 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-c" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.6006027816512987 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.12623418868 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -63.999514106103184 "source-unit" "angstrom^3" "source-std-uncert-value" 28.558827889486093 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-b" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-c" { "source-value" 6.12623418868 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } } ]