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: Co hcp EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 [2.48884522211, 4.16059852319] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.44422611 0. 0. ] [-6.22211306 10.77701594 0. ] [ 0. 0. 20.80299262]] Unrelaxed Cell Vector: [12.444226110550002, -6.222113055275001, 10.777015942173918, 0.0, 0.0, 20.80299261595] Unrelaxed Cell Energy: -1096.00700973 Energy of Unrelaxed Cell With Vacancy: -1096.00700973 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:41:30 -1090.168085 0.1153 FIRE: 1 11:41:30 -1090.169985 0.1016 FIRE: 2 11:41:30 -1090.172881 0.0759 FIRE: 3 11:41:30 -1090.175476 0.0437 FIRE: 4 11:41:30 -1090.176823 0.0260 FIRE: 5 11:41:30 -1090.176904 0.0336 FIRE: 6 11:41:30 -1090.176986 0.0328 FIRE: 7 11:41:30 -1090.177137 0.0314 FIRE: 8 11:41:30 -1090.177336 0.0292 FIRE: 9 11:41:30 -1090.177553 0.0263 FIRE: 10 11:41:30 -1090.177757 0.0227 FIRE: 11 11:41:30 -1090.177922 0.0185 FIRE: 12 11:41:30 -1090.178034 0.0139 FIRE: 13 11:41:30 -1090.178097 0.0103 FIRE: 14 11:41:30 -1090.178116 0.0146 FIRE: 15 11:41:30 -1090.178120 0.0144 FIRE: 16 11:41:30 -1090.178128 0.0141 FIRE: 17 11:41:30 -1090.178139 0.0136 FIRE: 18 11:41:30 -1090.178153 0.0130 FIRE: 19 11:41:30 -1090.178169 0.0123 FIRE: 20 11:41:30 -1090.178187 0.0115 FIRE: 21 11:41:30 -1090.178205 0.0106 FIRE: 22 11:41:30 -1090.178225 0.0095 FIRE: 23 11:41:30 -1090.178247 0.0084 FIRE: 24 11:41:30 -1090.178269 0.0073 FIRE: 25 11:41:30 -1090.178290 0.0063 FIRE: 26 11:41:30 -1090.178309 0.0057 FIRE: 27 11:41:30 -1090.178326 0.0058 FIRE: 28 11:41:30 -1090.178345 0.0059 FIRE: 29 11:41:30 -1090.178365 0.0059 FIRE: 30 11:41:30 -1090.178388 0.0055 FIRE: 31 11:41:30 -1090.178412 0.0047 FIRE: 32 11:41:30 -1090.178429 0.0033 FIRE: 33 11:41:30 -1090.178433 0.0026 FIRE: 34 11:41:30 -1090.178434 0.0025 FIRE: 35 11:41:30 -1090.178434 0.0023 FIRE: 36 11:41:30 -1090.178435 0.0020 FIRE: 37 11:41:30 -1090.178436 0.0017 FIRE: 38 11:41:30 -1090.178437 0.0013 FIRE: 39 11:41:30 -1090.178438 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.016487 Iterations: 200 Function evaluations: 417 Current VFE: -0.0164867842905 Energy of Supercell: -1096.00700973 Unrelaxed Cell Volume: 2789.92310676 Current Relaxed Cell Volume: 2770.80560298 Current Relaxation Volume: 19.1175037783 Current Cell: [[ 1.25380175e+01 0.00000000e+00 0.00000000e+00] [-6.26900922e+00 1.08582419e+01 0.00000000e+00] [-1.02363366e-04 1.74922072e-04 2.03524957e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:41:35 -1091.639468 0.0874 FIRE: 1 11:41:35 -1091.640050 0.0798 FIRE: 2 11:41:35 -1091.641024 0.0658 FIRE: 3 11:41:35 -1091.642094 0.0473 FIRE: 4 11:41:35 -1091.642981 0.0271 FIRE: 5 11:41:35 -1091.643540 0.0287 FIRE: 6 11:41:35 -1091.643792 0.0310 FIRE: 7 11:41:35 -1091.643856 0.0274 FIRE: 8 11:41:35 -1091.643879 0.0268 FIRE: 9 11:41:35 -1091.643923 0.0255 FIRE: 10 11:41:35 -1091.643984 0.0236 FIRE: 11 11:41:35 -1091.644054 0.0212 FIRE: 12 11:41:35 -1091.644127 0.0182 FIRE: 13 11:41:35 -1091.644195 0.0148 FIRE: 14 11:41:35 -1091.644253 0.0111 FIRE: 15 11:41:35 -1091.644300 0.0066 FIRE: 16 11:41:35 -1091.644331 0.0056 FIRE: 17 11:41:35 -1091.644344 0.0066 FIRE: 18 11:41:35 -1091.644344 0.0096 FIRE: 19 11:41:35 -1091.644346 0.0095 FIRE: 20 11:41:35 -1091.644349 0.0092 FIRE: 21 11:41:35 -1091.644353 0.0088 FIRE: 22 11:41:35 -1091.644359 0.0083 FIRE: 23 11:41:35 -1091.644365 0.0076 FIRE: 24 11:41:35 -1091.644372 0.0069 FIRE: 25 11:41:35 -1091.644378 0.0061 FIRE: 26 11:41:35 -1091.644385 0.0051 FIRE: 27 11:41:35 -1091.644392 0.0040 FIRE: 28 11:41:35 -1091.644399 0.0027 FIRE: 29 11:41:35 -1091.644404 0.0026 FIRE: 30 11:41:35 -1091.644407 0.0037 FIRE: 31 11:41:35 -1091.644410 0.0044 FIRE: 32 11:41:35 -1091.644412 0.0047 FIRE: 33 11:41:35 -1091.644414 0.0044 FIRE: 34 11:41:35 -1091.644418 0.0035 FIRE: 35 11:41:35 -1091.644421 0.0026 FIRE: 36 11:41:35 -1091.644424 0.0016 FIRE: 37 11:41:35 -1091.644424 0.0013 FIRE: 38 11:41:35 -1091.644424 0.0012 FIRE: 39 11:41:35 -1091.644425 0.0011 FIRE: 40 11:41:35 -1091.644425 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.021459 Iterations: 323 Function evaluations: 611 Current VFE: -0.0214585388383 Energy of Supercell: -1096.00700973 Unrelaxed Cell Volume: 2789.92310676 Current Relaxed Cell Volume: 2770.81980037 Current Relaxation Volume: 19.1033063886 Current Cell: [[ 1.25384574e+01 0.00000000e+00 0.00000000e+00] [-6.26922902e+00 1.08586234e+01 0.00000000e+00] [-1.54601531e-04 9.09146624e-05 2.03511709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:41:42 -1091.644440 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.021459 Iterations: 300 Function evaluations: 570 Step Time Energy fmax FIRE: 0 11:41:48 -1091.644440 0.0009 FIRE: 1 11:41:48 -1091.644441 0.0008 FIRE: 2 11:41:48 -1091.644441 0.0006 FIRE: 3 11:41:48 -1091.644441 0.0004 FIRE: 4 11:41:48 -1091.644442 0.0004 FIRE: 5 11:41:48 -1091.644442 0.0004 FIRE: 6 11:41:48 -1091.644442 0.0004 FIRE: 7 11:41:48 -1091.644442 0.0004 FIRE: 8 11:41:48 -1091.644442 0.0003 FIRE: 9 11:41:48 -1091.644442 0.0003 FIRE: 10 11:41:48 -1091.644442 0.0003 FIRE: 11 11:41:48 -1091.644442 0.0002 FIRE: 12 11:41:48 -1091.644442 0.0002 FIRE: 13 11:41:48 -1091.644442 0.0002 FIRE: 14 11:41:48 -1091.644442 0.0003 FIRE: 15 11:41:48 -1091.644442 0.0003 FIRE: 16 11:41:48 -1091.644442 0.0003 FIRE: 17 11:41:48 -1091.644442 0.0003 FIRE: 18 11:41:48 -1091.644442 0.0003 FIRE: 19 11:41:48 -1091.644442 0.0002 Optimization terminated successfully. Current function value: -0.021461 Iterations: 341 Function evaluations: 673 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.0214607089708 Vacancy Formation Energy (unrelaxed): 1.4548966731 Unrelaxed Cell Volume: 2789.92310676 Relaxed Cell Volume: 2770.81980037 Relaxation Volume: 19.1033063886 Relaxed Cell Vector: [12.538453743064299, -6.26922686515776, 10.858619047117385, -6.31972409835533e-08, -4.5993046478179066e-07, 20.35118320632479] Unrelaxed Cell Vector: [12.444226110550002, -6.222113055275001, 10.777015942173918, 0.0, 0.0, 20.80299261595] Relaxed Cell: [[ 1.25384537e+01 0.00000000e+00 0.00000000e+00] [-6.26922687e+00 1.08586190e+01 0.00000000e+00] [-6.31972410e-08 -4.59930465e-07 2.03511832e+01]] Unrelaxed Cell: [[12.44422611 0. 0. ] [-6.22211306 10.77701594 0. ] [ 0. 0. 20.80299262]] Supercell Size: 6 Unrelaxed Cell: [[14.93307133 0. 0. ] [-7.46653567 12.93241913 0. ] [ 0. 0. 24.96359114]] Unrelaxed Cell Vector: [14.93307133266, -7.46653566633, 12.9324191306087, 0.0, 0.0, 24.96359113914] Unrelaxed Cell Energy: -1893.90011281 Energy of Unrelaxed Cell With Vacancy: -1893.90011281 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:41:55 -1888.061188 0.1153 FIRE: 1 11:41:55 -1888.063090 0.1016 FIRE: 2 11:41:55 -1888.065992 0.0759 FIRE: 3 11:41:55 -1888.068608 0.0437 FIRE: 4 11:41:55 -1888.070005 0.0264 FIRE: 5 11:41:55 -1888.070176 0.0336 FIRE: 6 11:41:55 -1888.070260 0.0328 FIRE: 7 11:41:55 -1888.070417 0.0314 FIRE: 8 11:41:55 -1888.070623 0.0293 FIRE: 9 11:41:55 -1888.070849 0.0264 FIRE: 10 11:41:55 -1888.071064 0.0228 FIRE: 11 11:41:55 -1888.071242 0.0186 FIRE: 12 11:41:55 -1888.071367 0.0141 FIRE: 13 11:41:55 -1888.071447 0.0101 FIRE: 14 11:41:55 -1888.071486 0.0144 FIRE: 15 11:41:55 -1888.071510 0.0174 FIRE: 16 11:41:55 -1888.071517 0.0171 FIRE: 17 11:41:56 -1888.071530 0.0166 FIRE: 18 11:41:56 -1888.071550 0.0159 FIRE: 19 11:41:56 -1888.071574 0.0149 FIRE: 20 11:41:56 -1888.071600 0.0138 FIRE: 21 11:41:56 -1888.071629 0.0125 FIRE: 22 11:41:56 -1888.071657 0.0111 FIRE: 23 11:41:56 -1888.071685 0.0094 FIRE: 24 11:41:56 -1888.071713 0.0077 FIRE: 25 11:41:56 -1888.071737 0.0063 FIRE: 26 11:41:56 -1888.071755 0.0056 FIRE: 27 11:41:56 -1888.071769 0.0059 FIRE: 28 11:41:56 -1888.071781 0.0066 FIRE: 29 11:41:56 -1888.071796 0.0072 FIRE: 30 11:41:56 -1888.071817 0.0073 FIRE: 31 11:41:56 -1888.071844 0.0068 FIRE: 32 11:41:56 -1888.071871 0.0054 FIRE: 33 11:41:56 -1888.071886 0.0029 FIRE: 34 11:41:56 -1888.071886 0.0041 FIRE: 35 11:41:56 -1888.071887 0.0039 FIRE: 36 11:41:56 -1888.071889 0.0035 FIRE: 37 11:41:56 -1888.071892 0.0029 FIRE: 38 11:41:56 -1888.071895 0.0022 FIRE: 39 11:41:56 -1888.071897 0.0013 FIRE: 40 11:41:56 -1888.071899 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.091069 Iterations: 207 Function evaluations: 434 Current VFE: -1.09106911589 Energy of Supercell: -1893.90011281 Unrelaxed Cell Volume: 4820.98712847 Current Relaxed Cell Volume: 4788.46043616 Current Relaxation Volume: 32.5266923106 Current Cell: [[ 1.50462839e+01 0.00000000e+00 0.00000000e+00] [-7.52314208e+00 1.30304639e+01 0.00000000e+00] [ 1.70705192e-04 -9.58150446e-05 2.44234366e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:42:03 -1890.607154 0.0870 FIRE: 1 11:42:03 -1890.607734 0.0795 FIRE: 2 11:42:03 -1890.608706 0.0655 FIRE: 3 11:42:03 -1890.609779 0.0472 FIRE: 4 11:42:03 -1890.610676 0.0273 FIRE: 5 11:42:03 -1890.611252 0.0286 FIRE: 6 11:42:03 -1890.611528 0.0309 FIRE: 7 11:42:03 -1890.611617 0.0274 FIRE: 8 11:42:03 -1890.611641 0.0267 FIRE: 9 11:42:03 -1890.611685 0.0255 FIRE: 10 11:42:03 -1890.611746 0.0236 FIRE: 11 11:42:03 -1890.611818 0.0212 FIRE: 12 11:42:03 -1890.611892 0.0183 FIRE: 13 11:42:03 -1890.611962 0.0149 FIRE: 14 11:42:03 -1890.612021 0.0112 FIRE: 15 11:42:03 -1890.612071 0.0068 FIRE: 16 11:42:03 -1890.612105 0.0056 FIRE: 17 11:42:03 -1890.612122 0.0068 FIRE: 18 11:42:03 -1890.612128 0.0097 FIRE: 19 11:42:03 -1890.612130 0.0095 FIRE: 20 11:42:03 -1890.612133 0.0093 FIRE: 21 11:42:03 -1890.612138 0.0089 FIRE: 22 11:42:03 -1890.612144 0.0083 FIRE: 23 11:42:03 -1890.612151 0.0077 FIRE: 24 11:42:03 -1890.612158 0.0070 FIRE: 25 11:42:03 -1890.612166 0.0062 FIRE: 26 11:42:03 -1890.612174 0.0052 FIRE: 27 11:42:03 -1890.612183 0.0041 FIRE: 28 11:42:03 -1890.612191 0.0029 FIRE: 29 11:42:03 -1890.612198 0.0028 FIRE: 30 11:42:03 -1890.612204 0.0039 FIRE: 31 11:42:03 -1890.612209 0.0048 FIRE: 32 11:42:03 -1890.612215 0.0051 FIRE: 33 11:42:03 -1890.612222 0.0048 FIRE: 34 11:42:03 -1890.612229 0.0040 FIRE: 35 11:42:03 -1890.612237 0.0025 FIRE: 36 11:42:03 -1890.612244 0.0013 FIRE: 37 11:42:03 -1890.612247 0.0011 FIRE: 38 11:42:03 -1890.612247 0.0010 FIRE: 39 11:42:03 -1890.612247 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.096171 Iterations: 176 Function evaluations: 385 Current VFE: -1.09617090508 Energy of Supercell: -1893.90011281 Unrelaxed Cell Volume: 4820.98712847 Current Relaxed Cell Volume: 4788.4693454 Current Relaxation Volume: 32.5177830755 Current Cell: [[ 1.50465792e+01 0.00000000e+00 0.00000000e+00] [-7.52328988e+00 1.30307194e+01 0.00000000e+00] [ 1.68529531e-04 -9.83891839e-05 2.44225239e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:42:10 -1890.612256 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.096171 Iterations: 286 Function evaluations: 548 Step Time Energy fmax FIRE: 0 11:42:19 -1890.612256 0.0009 FIRE: 1 11:42:19 -1890.612256 0.0007 FIRE: 2 11:42:19 -1890.612257 0.0005 FIRE: 3 11:42:19 -1890.612257 0.0002 FIRE: 4 11:42:19 -1890.612257 0.0003 FIRE: 5 11:42:19 -1890.612257 0.0005 FIRE: 6 11:42:19 -1890.612257 0.0005 FIRE: 7 11:42:19 -1890.612257 0.0004 FIRE: 8 11:42:19 -1890.612257 0.0004 FIRE: 9 11:42:19 -1890.612258 0.0003 FIRE: 10 11:42:19 -1890.612258 0.0002 FIRE: 11 11:42:19 -1890.612258 0.0001 FIRE: 12 11:42:19 -1890.612258 0.0001 FIRE: 13 11:42:19 -1890.612258 0.0001 FIRE: 14 11:42:19 -1890.612258 0.0002 FIRE: 15 11:42:19 -1890.612258 0.0002 FIRE: 16 11:42:19 -1890.612258 0.0002 FIRE: 17 11:42:19 -1890.612258 0.0002 FIRE: 18 11:42:19 -1890.612258 0.0001 FIRE: 19 11:42:19 -1890.612258 0.0001 Optimization terminated successfully. Current function value: -1.096173 Iterations: 297 Function evaluations: 605 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.09617309153 Vacancy Formation Energy (unrelaxed): 1.45489667311 Unrelaxed Cell Volume: 4820.98712847 Relaxed Cell Volume: 4788.4693454 Relaxation Volume: 32.5177830755 Relaxed Cell Vector: [15.046578401871285, -7.523289555259254, 13.03071924688484, 2.6263522146905996e-07, 4.971403406415223e-07, 24.422528146511688] Unrelaxed Cell Vector: [14.93307133266, -7.46653566633, 12.9324191306087, 0.0, 0.0, 24.96359113914] Relaxed Cell: [[ 1.50465784e+01 0.00000000e+00 0.00000000e+00] [-7.52328956e+00 1.30307192e+01 0.00000000e+00] [ 2.62635221e-07 4.97140341e-07 2.44225281e+01]] Unrelaxed Cell: [[14.93307133 0. 0. ] [-7.46653567 12.93241913 0. ] [ 0. 0. 24.96359114]] Supercell Size: 7 Unrelaxed Cell: [[17.42191655 0. 0. ] [-8.71095828 15.08782232 0. ] [ 0. 0. 29.12418966]] Unrelaxed Cell Vector: [17.42191655477, -8.710958277385, 15.087822319043484, 0.0, 0.0, 29.12418966233] Unrelaxed Cell Energy: -3007.44323469 Energy of Unrelaxed Cell With Vacancy: -3007.44323469 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:42:29 -3001.604310 0.1153 FIRE: 1 11:42:29 -3001.606212 0.1016 FIRE: 2 11:42:29 -3001.609114 0.0759 FIRE: 3 11:42:29 -3001.611732 0.0437 FIRE: 4 11:42:29 -3001.613137 0.0265 FIRE: 5 11:42:29 -3001.613326 0.0336 FIRE: 6 11:42:29 -3001.613413 0.0328 FIRE: 7 11:42:29 -3001.613573 0.0314 FIRE: 8 11:42:29 -3001.613784 0.0293 FIRE: 9 11:42:29 -3001.614016 0.0264 FIRE: 10 11:42:29 -3001.614238 0.0228 FIRE: 11 11:42:29 -3001.614425 0.0187 FIRE: 12 11:42:29 -3001.614560 0.0142 FIRE: 13 11:42:29 -3001.614650 0.0101 FIRE: 14 11:42:29 -3001.614702 0.0143 FIRE: 15 11:42:29 -3001.614740 0.0173 FIRE: 16 11:42:29 -3001.614794 0.0182 FIRE: 17 11:42:29 -3001.614882 0.0165 FIRE: 18 11:42:29 -3001.614992 0.0120 FIRE: 19 11:42:29 -3001.615075 0.0067 FIRE: 20 11:42:29 -3001.615082 0.0064 FIRE: 21 11:42:29 -3001.615088 0.0060 FIRE: 22 11:42:29 -3001.615098 0.0055 FIRE: 23 11:42:29 -3001.615112 0.0047 FIRE: 24 11:42:29 -3001.615126 0.0039 FIRE: 25 11:42:29 -3001.615140 0.0034 FIRE: 26 11:42:29 -3001.615152 0.0029 FIRE: 27 11:42:29 -3001.615160 0.0024 FIRE: 28 11:42:29 -3001.615167 0.0031 FIRE: 29 11:42:30 -3001.615173 0.0036 FIRE: 30 11:42:30 -3001.615179 0.0035 FIRE: 31 11:42:30 -3001.615185 0.0027 FIRE: 32 11:42:30 -3001.615191 0.0015 FIRE: 33 11:42:30 -3001.615194 0.0014 FIRE: 34 11:42:30 -3001.615195 0.0014 FIRE: 35 11:42:30 -3001.615195 0.0013 FIRE: 36 11:42:30 -3001.615196 0.0012 FIRE: 37 11:42:30 -3001.615197 0.0011 FIRE: 38 11:42:30 -3001.615198 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.590974 Iterations: 209 Function evaluations: 437 Current VFE: -2.59097365452 Energy of Supercell: -3007.44323469 Unrelaxed Cell Volume: 7655.54900494 Current Relaxed Cell Volume: 7604.31962122 Current Relaxation Volume: 51.2293837202 Current Cell: [[ 1.75544029e+01 0.00000000e+00 0.00000000e+00] [-8.77720251e+00 1.52025581e+01 0.00000000e+00] [-9.62958875e-05 1.71722971e-04 2.84942762e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:42:40 -3005.650180 0.0864 FIRE: 1 11:42:40 -3005.650746 0.0789 FIRE: 2 11:42:40 -3005.651692 0.0648 FIRE: 3 11:42:40 -3005.652728 0.0464 FIRE: 4 11:42:40 -3005.653583 0.0265 FIRE: 5 11:42:40 -3005.654120 0.0283 FIRE: 6 11:42:40 -3005.654369 0.0308 FIRE: 7 11:42:40 -3005.654449 0.0275 FIRE: 8 11:42:40 -3005.654473 0.0269 FIRE: 9 11:42:40 -3005.654518 0.0256 FIRE: 10 11:42:40 -3005.654580 0.0237 FIRE: 11 11:42:40 -3005.654653 0.0212 FIRE: 12 11:42:40 -3005.654729 0.0183 FIRE: 13 11:42:40 -3005.654800 0.0149 FIRE: 14 11:42:41 -3005.654861 0.0111 FIRE: 15 11:42:41 -3005.654911 0.0067 FIRE: 16 11:42:41 -3005.654946 0.0055 FIRE: 17 11:42:41 -3005.654964 0.0069 FIRE: 18 11:42:41 -3005.654971 0.0098 FIRE: 19 11:42:41 -3005.654973 0.0097 FIRE: 20 11:42:41 -3005.654977 0.0094 FIRE: 21 11:42:41 -3005.654982 0.0090 FIRE: 22 11:42:41 -3005.654988 0.0085 FIRE: 23 11:42:41 -3005.654996 0.0078 FIRE: 24 11:42:41 -3005.655003 0.0071 FIRE: 25 11:42:41 -3005.655011 0.0063 FIRE: 26 11:42:41 -3005.655020 0.0053 FIRE: 27 11:42:41 -3005.655029 0.0042 FIRE: 28 11:42:41 -3005.655038 0.0030 FIRE: 29 11:42:41 -3005.655046 0.0028 FIRE: 30 11:42:41 -3005.655053 0.0040 FIRE: 31 11:42:41 -3005.655059 0.0048 FIRE: 32 11:42:41 -3005.655066 0.0052 FIRE: 33 11:42:41 -3005.655074 0.0050 FIRE: 34 11:42:41 -3005.655084 0.0041 FIRE: 35 11:42:41 -3005.655095 0.0027 FIRE: 36 11:42:41 -3005.655104 0.0014 FIRE: 37 11:42:41 -3005.655109 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.595908 Iterations: 190 Function evaluations: 407 Current VFE: -2.59590759169 Energy of Supercell: -3007.44323469 Unrelaxed Cell Volume: 7655.54900494 Current Relaxed Cell Volume: 7604.31824259 Current Relaxation Volume: 51.2307623529 Current Cell: [[ 1.75546040e+01 0.00000000e+00 0.00000000e+00] [-8.77730100e+00 1.52027327e+01 0.00000000e+00] [-9.84754130e-05 1.71360454e-04 2.84936173e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:42:52 -3005.655114 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.595908 Iterations: 251 Function evaluations: 495 Step Time Energy fmax FIRE: 0 11:43:03 -3005.655114 0.0010 FIRE: 1 11:43:03 -3005.655115 0.0008 FIRE: 2 11:43:03 -3005.655116 0.0006 FIRE: 3 11:43:03 -3005.655117 0.0005 FIRE: 4 11:43:03 -3005.655117 0.0004 FIRE: 5 11:43:03 -3005.655118 0.0007 FIRE: 6 11:43:03 -3005.655118 0.0008 FIRE: 7 11:43:03 -3005.655119 0.0006 FIRE: 8 11:43:03 -3005.655119 0.0005 FIRE: 9 11:43:03 -3005.655120 0.0003 FIRE: 10 11:43:03 -3005.655120 0.0006 FIRE: 11 11:43:03 -3005.655120 0.0006 FIRE: 12 11:43:03 -3005.655121 0.0006 FIRE: 13 11:43:03 -3005.655121 0.0005 FIRE: 14 11:43:03 -3005.655121 0.0004 FIRE: 15 11:43:03 -3005.655121 0.0003 FIRE: 16 11:43:03 -3005.655121 0.0001 FIRE: 17 11:43:03 -3005.655121 0.0002 FIRE: 18 11:43:03 -3005.655121 0.0002 FIRE: 19 11:43:03 -3005.655121 0.0002 Optimization terminated successfully. Current function value: -2.595914 Iterations: 295 Function evaluations: 627 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.59591418762 Vacancy Formation Energy (unrelaxed): 1.45489667311 Unrelaxed Cell Volume: 7655.54900494 Relaxed Cell Volume: 7604.31824259 Relaxation Volume: 51.2307623529 Relaxed Cell Vector: [17.554602387400177, -8.77730217754222, 15.202732793251508, -3.8740349852332e-06, 1.6301652417077349e-06, 28.49362017484559] Unrelaxed Cell Vector: [17.42191655477, -8.710958277385, 15.087822319043484, 0.0, 0.0, 29.12418966233] Relaxed Cell: [[ 1.75546024e+01 0.00000000e+00 0.00000000e+00] [-8.77730218e+00 1.52027328e+01 0.00000000e+00] [-3.87403499e-06 1.63016524e-06 2.84936202e+01]] Unrelaxed Cell: [[17.42191655 0. 0. ] [-8.71095828 15.08782232 0. ] [ 0. 0. 29.12418966]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4548966731026667, 1.454896673107669, 1.4548966731131259] Formation Energy By Size: [-0.021460708970835185, -1.0961730915303178, -2.595914187618291] Relaxation Volume By Size: [19.10330638862024, 32.517783075543775, 51.230762352899546] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -1.48420322e-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: [-0.02146071 -1.09617309] Fitting Results: (array([ -2.57242636, 318.87070691]), 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: [19.10330639 32.51778308] Fitting Results: (array([ 50.94426204, -3980.11945656]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -3.18345831e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.09617309 -2.59591419] Fitting Results: (array([ -5.14665495, 874.90408131]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [32.51778308 51.23076235] Fitting Results: (array([ 83.05756175, -10916.59219449]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.45489667 1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -1.97748721e-09]), array([2.40014729e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.02146071 -1.09617309 -2.59591419] Fitting Results: (array([ -3.72644679, 480.26717421]), array([0.25702683]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [19.10330639 32.51778308 51.23076235] Fitting Results: (array([ 65.34057632, -5993.52772828]), array([39.9994583]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.45489667 1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -1.22964194e-08, 4.39897509e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-0.02146071 -1.09617309 -2.59591419] Fitting Results: (array([-7.84544298e+00, 3.85706486e+03, -1.43953354e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [19.10330639 32.51778308 51.23076235] Fitting Results: (array([ 1.16724731e+02, -4.81188140e+04, 1.79580680e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.45489667 1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -7.34052892e-09, 1.03123255e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-0.02146071 -1.09617309 -2.59591419] Fitting Results: (array([-7.10490410e+00, 2.23528470e+03, -3.37463569e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [19.10330639 32.51778308 51.23076235] Fitting Results: (array([ 1.07486566e+02, -2.78872337e+04, 4.20983156e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.45489667 1.45489667 1.45489667] Fitting Results: (array([ 1.45489667e+00, -5.70483431e-09, 3.34178277e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-0.02146071 -1.09617309 -2.59591419] Fitting Results: (array([-6.62270345e+00, 1.70001519e+03, -1.09357481e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [19.10330639 32.51778308 51.23076235] Fitting Results: (array([ 1.01471151e+02, -2.12097886e+04, 1.36422600e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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([1.4548966731145403, 1.454896673122407]) list([1.4548966731180675]) list([1.4548966731306539]) list([1.454896673128391]) list([1.454896673126918])] Formation Energy Fits By Size: [list([-2.5724263642768594, -5.146654949468703]) list([-3.726446788257665]) list([-7.845442982331112]) list([-7.1049040982687615]) list([-6.622703450152092])] Relaxation Volume Fits By Size: [list([50.94426204109806, 83.05756175375662]) list([65.34057632453342]) list([116.72473080735016]) list([107.48656630650814]) list([101.47115103853778])] [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" 1.454896673122407 "source-unit" "eV" "source-std-uncert-value" 6.595927516178261e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.48884522211 "source-unit" "angstrom" } "host-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "host-c" { "source-value" 4.16059852319 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.384028038908827 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.48884522211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.16059852319 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" -5.146654949468703 "source-unit" "eV" "source-std-uncert-value" 2.69878803287047 } "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" [ "hcp" ] } "host-a" { "source-value" 2.48884522211 "source-unit" "angstrom" } "host-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "host-c" { "source-value" 4.16059852319 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.384028038908827 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.48884522211 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.16059852319 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 83.05756175375662 "source-unit" "angstrom^3" "source-std-uncert-value" 33.66716905377464 } "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" [ "hcp" ] } "host-a" { "source-value" 2.48884522211 "source-unit" "angstrom" } "host-b" { "source-value" 2.4888452221099997 "source-unit" "angstrom" } "host-c" { "source-value" 4.16059852319 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]