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: Fe bcc EAM_Dynamo_Mendelev_Han_Fe_5__MO_942420706858_004 [2.8552582859999998] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.27629143 0. 0. ] [ 0. 14.27629143 0. ] [ 0. 0. 14.27629143]] Unrelaxed Cell Vector: [14.276291429999999, 0.0, 14.276291429999999, 0.0, 0.0, 14.276291429999999] Unrelaxed Cell Energy: -1033.52508661 Energy of Unrelaxed Cell With Vacancy: -1033.52508661 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:19 -1027.545918 0.5521 FIRE: 1 00:23:19 -1027.569837 0.5073 FIRE: 2 00:23:19 -1027.609731 0.4221 FIRE: 3 00:23:19 -1027.653196 0.3060 FIRE: 4 00:23:19 -1027.689177 0.1772 FIRE: 5 00:23:19 -1027.713138 0.1520 FIRE: 6 00:23:19 -1027.726801 0.1534 FIRE: 7 00:23:19 -1027.733973 0.1253 FIRE: 8 00:23:19 -1027.736781 0.1549 FIRE: 9 00:23:19 -1027.737711 0.1505 FIRE: 10 00:23:19 -1027.739465 0.1417 FIRE: 11 00:23:19 -1027.741843 0.1289 FIRE: 12 00:23:19 -1027.744575 0.1124 FIRE: 13 00:23:19 -1027.747358 0.0928 FIRE: 14 00:23:19 -1027.749893 0.0706 FIRE: 15 00:23:19 -1027.751928 0.0468 FIRE: 16 00:23:19 -1027.753395 0.0197 FIRE: 17 00:23:19 -1027.754015 0.0255 FIRE: 18 00:23:19 -1027.753772 0.0342 FIRE: 19 00:23:19 -1027.753808 0.0337 FIRE: 20 00:23:19 -1027.753876 0.0326 FIRE: 21 00:23:19 -1027.753974 0.0310 FIRE: 22 00:23:19 -1027.754094 0.0290 FIRE: 23 00:23:19 -1027.754230 0.0266 FIRE: 24 00:23:19 -1027.754373 0.0238 FIRE: 25 00:23:19 -1027.754514 0.0207 FIRE: 26 00:23:19 -1027.754659 0.0169 FIRE: 27 00:23:19 -1027.754792 0.0125 FIRE: 28 00:23:19 -1027.754896 0.0073 FIRE: 29 00:23:19 -1027.754950 0.0045 FIRE: 30 00:23:19 -1027.754946 0.0068 FIRE: 31 00:23:19 -1027.754948 0.0067 FIRE: 32 00:23:19 -1027.754950 0.0066 FIRE: 33 00:23:19 -1027.754954 0.0065 FIRE: 34 00:23:19 -1027.754958 0.0062 FIRE: 35 00:23:19 -1027.754964 0.0060 FIRE: 36 00:23:19 -1027.754970 0.0057 FIRE: 37 00:23:19 -1027.754977 0.0053 FIRE: 38 00:23:19 -1027.754984 0.0049 FIRE: 39 00:23:19 -1027.754992 0.0044 FIRE: 40 00:23:19 -1027.755000 0.0037 FIRE: 41 00:23:19 -1027.755008 0.0030 FIRE: 42 00:23:19 -1027.755015 0.0022 FIRE: 43 00:23:19 -1027.755020 0.0015 FIRE: 44 00:23:19 -1027.755024 0.0021 FIRE: 45 00:23:19 -1027.755026 0.0029 FIRE: 46 00:23:19 -1027.755028 0.0033 FIRE: 47 00:23:19 -1027.755031 0.0033 FIRE: 48 00:23:19 -1027.755034 0.0029 FIRE: 49 00:23:19 -1027.755037 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633958 Iterations: 472 Function evaluations: 820 Current VFE: 1.63395838925 Energy of Supercell: -1033.52508661 Unrelaxed Cell Volume: 2909.68660417 Current Relaxed Cell Volume: 2906.44554075 Current Relaxation Volume: 3.24106341272 Current Cell: [[ 1.42709889e+01 0.00000000e+00 0.00000000e+00] [ 7.55819849e-07 1.42709887e+01 0.00000000e+00] [-7.59399136e-07 5.52545425e-07 1.42709886e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:27 -1027.757028 0.0039 FIRE: 1 00:23:27 -1027.757029 0.0036 FIRE: 2 00:23:27 -1027.757032 0.0031 FIRE: 3 00:23:27 -1027.757035 0.0023 FIRE: 4 00:23:27 -1027.757038 0.0014 FIRE: 5 00:23:27 -1027.757039 0.0012 FIRE: 6 00:23:27 -1027.757040 0.0013 FIRE: 7 00:23:27 -1027.757040 0.0011 FIRE: 8 00:23:27 -1027.757040 0.0010 FIRE: 9 00:23:27 -1027.757040 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633946 Iterations: 140 Function evaluations: 329 Current VFE: 1.63394606303 Energy of Supercell: -1033.52508661 Unrelaxed Cell Volume: 2909.68660417 Current Relaxed Cell Volume: 2906.42986246 Current Relaxation Volume: 3.25674170864 Current Cell: [[ 1.42709633e+01 0.00000000e+00 0.00000000e+00] [ 7.77956713e-07 1.42709635e+01 0.00000000e+00] [-7.68577558e-07 5.66354466e-07 1.42709623e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:31 -1027.757040 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.633946 Iterations: 127 Function evaluations: 295 Step Time Energy fmax FIRE: 0 00:23:34 -1027.757040 0.0010 FIRE: 1 00:23:34 -1027.757040 0.0009 FIRE: 2 00:23:34 -1027.757041 0.0007 FIRE: 3 00:23:34 -1027.757041 0.0004 FIRE: 4 00:23:34 -1027.757041 0.0001 FIRE: 5 00:23:34 -1027.757041 0.0002 FIRE: 6 00:23:34 -1027.757041 0.0002 FIRE: 7 00:23:34 -1027.757041 0.0002 FIRE: 8 00:23:34 -1027.757041 0.0002 FIRE: 9 00:23:34 -1027.757041 0.0002 FIRE: 10 00:23:34 -1027.757041 0.0002 FIRE: 11 00:23:34 -1027.757041 0.0001 FIRE: 12 00:23:34 -1027.757041 0.0001 FIRE: 13 00:23:34 -1027.757041 0.0000 FIRE: 14 00:23:34 -1027.757041 0.0000 FIRE: 15 00:23:34 -1027.757041 0.0000 FIRE: 16 00:23:34 -1027.757041 0.0000 FIRE: 17 00:23:34 -1027.757041 0.0000 FIRE: 18 00:23:34 -1027.757041 0.0000 FIRE: 19 00:23:34 -1027.757041 0.0000 Optimization terminated successfully. Current function value: 1.633945 Iterations: 175 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.63394511012 Vacancy Formation Energy (unrelaxed): 1.84506795022 Unrelaxed Cell Volume: 2909.68660417 Relaxed Cell Volume: 2906.42986246 Relaxation Volume: 3.25674170864 Relaxed Cell Vector: [14.270965940754966, 7.627274119382513e-07, 14.270966795177351, -7.869444525893473e-07, 5.82652309134454e-07, 14.270965152421649] Unrelaxed Cell Vector: [14.276291429999999, 0.0, 14.276291429999999, 0.0, 0.0, 14.276291429999999] Relaxed Cell: [[ 1.42709659e+01 0.00000000e+00 0.00000000e+00] [ 7.62727412e-07 1.42709668e+01 0.00000000e+00] [-7.86944453e-07 5.82652309e-07 1.42709652e+01]] Unrelaxed Cell: [[14.27629143 0. 0. ] [ 0. 14.27629143 0. ] [ 0. 0. 14.27629143]] Supercell Size: 6 Unrelaxed Cell: [[17.13154972 0. 0. ] [ 0. 17.13154972 0. ] [ 0. 0. 17.13154972]] Unrelaxed Cell Vector: [17.131549716, 0.0, 17.131549716, 0.0, 0.0, 17.131549716] Unrelaxed Cell Energy: -1785.93134965 Energy of Unrelaxed Cell With Vacancy: -1785.93134965 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:40 -1779.952181 0.5521 FIRE: 1 00:23:40 -1779.976100 0.5073 FIRE: 2 00:23:40 -1780.015994 0.4221 FIRE: 3 00:23:40 -1780.059460 0.3060 FIRE: 4 00:23:40 -1780.095446 0.1772 FIRE: 5 00:23:40 -1780.119414 0.1520 FIRE: 6 00:23:40 -1780.133077 0.1534 FIRE: 7 00:23:40 -1780.140225 0.1253 FIRE: 8 00:23:40 -1780.142976 0.1549 FIRE: 9 00:23:40 -1780.143906 0.1505 FIRE: 10 00:23:40 -1780.145662 0.1418 FIRE: 11 00:23:40 -1780.148043 0.1290 FIRE: 12 00:23:40 -1780.150783 0.1125 FIRE: 13 00:23:40 -1780.153580 0.0929 FIRE: 14 00:23:40 -1780.156137 0.0708 FIRE: 15 00:23:40 -1780.158205 0.0469 FIRE: 16 00:23:40 -1780.159722 0.0199 FIRE: 17 00:23:40 -1780.160420 0.0256 FIRE: 18 00:23:40 -1780.160285 0.0344 FIRE: 19 00:23:40 -1780.160322 0.0338 FIRE: 20 00:23:40 -1780.160396 0.0328 FIRE: 21 00:23:40 -1780.160500 0.0313 FIRE: 22 00:23:40 -1780.160629 0.0294 FIRE: 23 00:23:40 -1780.160777 0.0270 FIRE: 24 00:23:40 -1780.160933 0.0242 FIRE: 25 00:23:40 -1780.161090 0.0211 FIRE: 26 00:23:40 -1780.161255 0.0174 FIRE: 27 00:23:40 -1780.161415 0.0129 FIRE: 28 00:23:40 -1780.161553 0.0079 FIRE: 29 00:23:40 -1780.161651 0.0051 FIRE: 30 00:23:40 -1780.161700 0.0075 FIRE: 31 00:23:40 -1780.161711 0.0096 FIRE: 32 00:23:40 -1780.161714 0.0095 FIRE: 33 00:23:40 -1780.161722 0.0092 FIRE: 34 00:23:40 -1780.161732 0.0088 FIRE: 35 00:23:40 -1780.161745 0.0084 FIRE: 36 00:23:40 -1780.161761 0.0079 FIRE: 37 00:23:40 -1780.161778 0.0074 FIRE: 38 00:23:40 -1780.161796 0.0068 FIRE: 39 00:23:40 -1780.161816 0.0061 FIRE: 40 00:23:40 -1780.161838 0.0053 FIRE: 41 00:23:40 -1780.161859 0.0043 FIRE: 42 00:23:40 -1780.161880 0.0032 FIRE: 43 00:23:40 -1780.161899 0.0030 FIRE: 44 00:23:40 -1780.161914 0.0029 FIRE: 45 00:23:40 -1780.161927 0.0044 FIRE: 46 00:23:40 -1780.161941 0.0053 FIRE: 47 00:23:40 -1780.161956 0.0057 FIRE: 48 00:23:40 -1780.161974 0.0053 FIRE: 49 00:23:40 -1780.161991 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634094 Iterations: 365 Function evaluations: 657 Current VFE: 1.63409402629 Energy of Supercell: -1785.93134965 Unrelaxed Cell Volume: 5027.938452 Current Relaxed Cell Volume: 5024.7007013 Current Relaxation Volume: 3.23775070411 Current Cell: [[ 1.71278727e+01 0.00000000e+00 0.00000000e+00] [ 4.36383753e-08 1.71278715e+01 0.00000000e+00] [-2.11001260e-07 -9.95367506e-07 1.71278707e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:52 -1780.163155 0.0038 FIRE: 1 00:23:52 -1780.163157 0.0035 FIRE: 2 00:23:52 -1780.163160 0.0030 FIRE: 3 00:23:52 -1780.163163 0.0022 FIRE: 4 00:23:52 -1780.163165 0.0013 FIRE: 5 00:23:52 -1780.163166 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634083 Iterations: 129 Function evaluations: 310 Current VFE: 1.63408313323 Energy of Supercell: -1785.93134965 Unrelaxed Cell Volume: 5027.938452 Current Relaxed Cell Volume: 5024.68979301 Current Relaxation Volume: 3.24865899052 Current Cell: [[ 1.71278602e+01 0.00000000e+00 0.00000000e+00] [ 4.30615197e-08 1.71278594e+01 0.00000000e+00] [-2.16752313e-07 -1.00739977e-06 1.71278582e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:23:58 -1780.163166 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634083 Iterations: 114 Function evaluations: 281 Step Time Energy fmax FIRE: 0 00:24:03 -1780.163166 0.0008 FIRE: 1 00:24:03 -1780.163166 0.0007 FIRE: 2 00:24:03 -1780.163167 0.0006 FIRE: 3 00:24:03 -1780.163167 0.0005 FIRE: 4 00:24:03 -1780.163167 0.0004 FIRE: 5 00:24:03 -1780.163167 0.0004 FIRE: 6 00:24:03 -1780.163168 0.0004 FIRE: 7 00:24:03 -1780.163168 0.0003 FIRE: 8 00:24:03 -1780.163168 0.0002 FIRE: 9 00:24:03 -1780.163168 0.0002 FIRE: 10 00:24:03 -1780.163168 0.0002 FIRE: 11 00:24:03 -1780.163168 0.0002 FIRE: 12 00:24:03 -1780.163168 0.0002 FIRE: 13 00:24:03 -1780.163168 0.0002 FIRE: 14 00:24:03 -1780.163168 0.0002 FIRE: 15 00:24:03 -1780.163168 0.0001 FIRE: 16 00:24:03 -1780.163168 0.0001 FIRE: 17 00:24:03 -1780.163168 0.0001 FIRE: 18 00:24:03 -1780.163168 0.0001 FIRE: 19 00:24:03 -1780.163168 0.0001 Optimization terminated successfully. Current function value: 1.634081 Iterations: 199 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.63408135808 Vacancy Formation Energy (unrelaxed): 1.84506795017 Unrelaxed Cell Volume: 5027.938452 Relaxed Cell Volume: 5024.68979301 Relaxation Volume: 3.24865899052 Relaxed Cell Vector: [17.12785547309185, 4.423782086152792e-08, 17.12785561508031, -2.1972580973962913e-07, -1.03068455484842e-06, 17.127854283538817] Unrelaxed Cell Vector: [17.131549716, 0.0, 17.131549716, 0.0, 0.0, 17.131549716] Relaxed Cell: [[ 1.71278555e+01 0.00000000e+00 0.00000000e+00] [ 4.42378209e-08 1.71278556e+01 0.00000000e+00] [-2.19725810e-07 -1.03068455e-06 1.71278543e+01]] Unrelaxed Cell: [[17.13154972 0. 0. ] [ 0. 17.13154972 0. ] [ 0. 0. 17.13154972]] Supercell Size: 7 Unrelaxed Cell: [[19.986808 0. 0. ] [ 0. 19.986808 0. ] [ 0. 0. 19.986808]] Unrelaxed Cell Vector: [19.986808001999997, 0.0, 19.986808001999997, 0.0, 0.0, 19.986808001999997] Unrelaxed Cell Energy: -2835.99283764 Energy of Unrelaxed Cell With Vacancy: -2835.99283764 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:24:11 -2830.013669 0.5521 FIRE: 1 00:24:11 -2830.037588 0.5073 FIRE: 2 00:24:11 -2830.077482 0.4221 FIRE: 3 00:24:11 -2830.120948 0.3060 FIRE: 4 00:24:12 -2830.156933 0.1772 FIRE: 5 00:24:12 -2830.180902 0.1520 FIRE: 6 00:24:12 -2830.194567 0.1534 FIRE: 7 00:24:12 -2830.201716 0.1253 FIRE: 8 00:24:12 -2830.204465 0.1549 FIRE: 9 00:24:12 -2830.205395 0.1505 FIRE: 10 00:24:12 -2830.207148 0.1418 FIRE: 11 00:24:12 -2830.209527 0.1290 FIRE: 12 00:24:12 -2830.212264 0.1125 FIRE: 13 00:24:12 -2830.215058 0.0929 FIRE: 14 00:24:12 -2830.217612 0.0708 FIRE: 15 00:24:12 -2830.219678 0.0469 FIRE: 16 00:24:12 -2830.221196 0.0199 FIRE: 17 00:24:12 -2830.221902 0.0256 FIRE: 18 00:24:12 -2830.221786 0.0344 FIRE: 19 00:24:12 -2830.221825 0.0339 FIRE: 20 00:24:12 -2830.221899 0.0328 FIRE: 21 00:24:12 -2830.222006 0.0313 FIRE: 22 00:24:12 -2830.222139 0.0294 FIRE: 23 00:24:12 -2830.222289 0.0270 FIRE: 24 00:24:12 -2830.222450 0.0242 FIRE: 25 00:24:12 -2830.222613 0.0211 FIRE: 26 00:24:12 -2830.222784 0.0174 FIRE: 27 00:24:12 -2830.222951 0.0130 FIRE: 28 00:24:12 -2830.223099 0.0079 FIRE: 29 00:24:12 -2830.223211 0.0051 FIRE: 30 00:24:12 -2830.223278 0.0076 FIRE: 31 00:24:12 -2830.223312 0.0095 FIRE: 32 00:24:12 -2830.223336 0.0128 FIRE: 33 00:24:12 -2830.223379 0.0142 FIRE: 34 00:24:12 -2830.223460 0.0135 FIRE: 35 00:24:12 -2830.223574 0.0115 FIRE: 36 00:24:12 -2830.223684 0.0074 FIRE: 37 00:24:12 -2830.223734 0.0036 FIRE: 38 00:24:12 -2830.223738 0.0034 FIRE: 39 00:24:12 -2830.223744 0.0032 FIRE: 40 00:24:12 -2830.223753 0.0028 FIRE: 41 00:24:12 -2830.223763 0.0023 FIRE: 42 00:24:12 -2830.223773 0.0022 FIRE: 43 00:24:12 -2830.223782 0.0022 FIRE: 44 00:24:12 -2830.223789 0.0021 FIRE: 45 00:24:12 -2830.223794 0.0019 FIRE: 46 00:24:12 -2830.223797 0.0016 FIRE: 47 00:24:12 -2830.223798 0.0013 FIRE: 48 00:24:12 -2830.223798 0.0013 FIRE: 49 00:24:12 -2830.223799 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: 1.634209 Iterations: 237 Function evaluations: 475 Current VFE: 1.6342085756 Energy of Supercell: -2835.99283764 Unrelaxed Cell Volume: 7984.18004183 Current Relaxed Cell Volume: 7980.93745726 Current Relaxation Volume: 3.24258456813 Current Cell: [[1.99841032e+01 0.00000000e+00 0.00000000e+00] [7.36688279e-05 1.99841041e+01 0.00000000e+00] [3.11021744e-05 4.02001478e-05 1.99840984e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:24:25 -2830.224529 0.0013 FIRE: 1 00:24:25 -2830.224530 0.0012 FIRE: 2 00:24:25 -2830.224532 0.0012 FIRE: 3 00:24:25 -2830.224533 0.0011 FIRE: 4 00:24:25 -2830.224535 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 342 Function evaluations: 615 Current VFE: 1.634202606 Energy of Supercell: -2835.99283764 Unrelaxed Cell Volume: 7984.18004183 Current Relaxed Cell Volume: 7980.93414764 Current Relaxation Volume: 3.24589418927 Current Cell: [[ 1.99840994e+01 0.00000000e+00 0.00000000e+00] [-7.24545198e-08 1.99840989e+01 0.00000000e+00] [ 2.14437574e-07 -1.60444980e-06 1.99840991e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:24:40 -2830.224535 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.634203 Iterations: 116 Function evaluations: 283 Step Time Energy fmax FIRE: 0 00:24:46 -2830.224535 0.0010 FIRE: 1 00:24:46 -2830.224535 0.0009 FIRE: 2 00:24:46 -2830.224535 0.0008 FIRE: 3 00:24:46 -2830.224535 0.0006 FIRE: 4 00:24:46 -2830.224536 0.0004 FIRE: 5 00:24:46 -2830.224536 0.0002 FIRE: 6 00:24:46 -2830.224537 0.0002 FIRE: 7 00:24:46 -2830.224537 0.0001 FIRE: 8 00:24:46 -2830.224537 0.0002 FIRE: 9 00:24:46 -2830.224537 0.0002 FIRE: 10 00:24:46 -2830.224537 0.0002 FIRE: 11 00:24:46 -2830.224537 0.0002 FIRE: 12 00:24:46 -2830.224537 0.0002 FIRE: 13 00:24:46 -2830.224537 0.0002 FIRE: 14 00:24:46 -2830.224537 0.0002 FIRE: 15 00:24:46 -2830.224537 0.0002 FIRE: 16 00:24:46 -2830.224537 0.0002 FIRE: 17 00:24:46 -2830.224537 0.0001 FIRE: 18 00:24:46 -2830.224537 0.0001 FIRE: 19 00:24:46 -2830.224537 0.0001 Optimization terminated successfully. Current function value: 1.634200 Iterations: 196 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.63420008592 Vacancy Formation Energy (unrelaxed): 1.84506795021 Unrelaxed Cell Volume: 7984.18004183 Relaxed Cell Volume: 7980.93414764 Relaxation Volume: 3.24589418927 Relaxed Cell Vector: [19.984095427245315, -7.252656050430753e-08, 19.984096299962566, 2.2072765555903998e-07, -1.5924732470309462e-06, 19.984096983050044] Unrelaxed Cell Vector: [19.986808001999997, 0.0, 19.986808001999997, 0.0, 0.0, 19.986808001999997] Relaxed Cell: [[ 1.99840954e+01 0.00000000e+00 0.00000000e+00] [-7.25265605e-08 1.99840963e+01 0.00000000e+00] [ 2.20727656e-07 -1.59247325e-06 1.99840970e+01]] Unrelaxed Cell: [[19.986808 0. 0. ] [ 0. 19.986808 0. ] [ 0. 0. 19.986808]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.845067950216844, 1.8450679501722789, 1.8450679502129788] Formation Energy By Size: [1.6339451101175655, 1.634081358080266, 1.6342000859181098] Relaxation Volume By Size: [3.256741708640675, 3.248658990522017, 3.2458941892673465] [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: [1.84506795 1.84506795] Fitting Results: (array([1.84506795e+00, 1.32226389e-08]), 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: [1.63394511 1.63408136] Fitting Results: (array([ 1.63426851, -0.04042522]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.25674171 3.24865899] Fitting Results: (array([3.23755636, 2.39816911]), 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: [1.84506795 1.84506795] Fitting Results: (array([ 1.84506795e+00, -2.37431253e-08]), 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: [1.63408136 1.63420009] Fitting Results: (array([ 1.63440202, -0.06926227]), 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: [3.24865899 3.24589419] Fitting Results: (array([3.24119185, 1.61290233]), 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: [1.84506795 1.84506795 1.84506795] Fitting Results: (array([1.84506795e+00, 2.49286700e-09]), array([1.13599681e-21]), 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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63432836, -0.04879558]), array([6.91318781e-10]), 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: [3.25674171 3.24865899 3.24589419] Fitting Results: (array([3.23918614, 2.17023444]), array([5.12638478e-07]), 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: [1.84506795 1.84506795 1.84506795] Fitting Results: (array([ 1.84506795e+00, -2.22000940e-07, 9.57020215e-07]), 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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63454198, -0.22392333, 0.74657206]), 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: [3.25674171 3.24865899 3.24589419] Fitting Results: (array([ 3.24500326, -2.59870064, 20.33003641]), 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: [1.84506795 1.84506795 1.84506795] Fitting Results: (array([ 1.84506795e+00, -1.14182932e-07, 2.24350076e-06]), 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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63450358, -0.13981444, 1.75015633]), 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: [3.25674171 3.24865899 3.24589419] Fitting Results: (array([ 3.24395742, -0.30831638, 47.65881779]), 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: [1.84506795 1.84506795 1.84506795] Fitting Results: (array([ 1.84506795e+00, -7.85975336e-08, 7.27022453e-06]), 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: [1.63394511 1.63408136 1.63420009] Fitting Results: (array([ 1.63447857, -0.11205425, 5.67150665]), 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: [3.25674171 3.24865899 3.24589419] Fitting Results: (array([ 3.24327642, 0.44762632, 154.44180491]), 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([1.8450679501110634, 1.845067950282201]) list([1.845067950187784]) list([1.845067950461619]) list([1.845067950412387]) list([1.8450679503803307])] Formation Energy Fits By Size: [list([1.6342685118751845, 1.6344020167289308]) list([1.6343283617769415]) list([1.634541981494955]) list([1.6345035756066906]) list([1.63447856767718])] Relaxation Volume Fits By Size: [list([3.237556355743642, 3.2411918501255443]) list([3.239186139047316]) list([3.245003255525926]) list([3.243957417961975]) list([3.2432764225922326])] [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" 1.845067950282201 "source-unit" "eV" "source-std-uncert-value" 2.520085224225495e-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" [ "bcc" ] } "host-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-c" { "source-value" 2.8552582859999998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.134100346419983 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8552582859999998 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.6344020167289308 "source-unit" "eV" "source-std-uncert-value" 0.00013998745142954766 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-c" { "source-value" 2.8552582859999998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.134100346419983 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8552582859999998 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.2411918501255443 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0051690764871565684 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-c" { "source-value" 2.8552582859999998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]