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: W bcc MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 [3.190829664468765] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.95414832 0. 0. ] [ 0. 15.95414832 0. ] [ 0. 0. 15.95414832]] Unrelaxed Cell Vector: [15.954148322343825, 0.0, 15.954148322343825, 0.0, 0.0, 15.954148322343825] Unrelaxed Cell Energy: -2211.827198043007 Energy of Unrelaxed Cell With Vacancy: -2211.827198043007 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:34 -2199.703667* 0.3501 FIRE: 1 18:33:34 -2199.719103* 0.3001 FIRE: 2 18:33:34 -2199.742227* 0.2079 FIRE: 3 18:33:34 -2199.762096* 0.0982 FIRE: 4 18:33:35 -2199.771323* 0.0418 FIRE: 5 18:33:35 -2199.769345* 0.1068 FIRE: 6 18:33:35 -2199.769838* 0.1027 FIRE: 7 18:33:35 -2199.770745* 0.0946 FIRE: 8 18:33:35 -2199.771925* 0.0829 FIRE: 9 18:33:35 -2199.773195* 0.0681 FIRE: 10 18:33:35 -2199.774362* 0.0506 FIRE: 11 18:33:35 -2199.775254* 0.0313 FIRE: 12 18:33:35 -2199.775756* 0.0111 FIRE: 13 18:33:35 -2199.775828* 0.0106 FIRE: 14 18:33:35 -2199.775833* 0.0105 FIRE: 15 18:33:35 -2199.775842* 0.0102 FIRE: 16 18:33:35 -2199.775856* 0.0098 FIRE: 17 18:33:35 -2199.775873* 0.0093 FIRE: 18 18:33:35 -2199.775892* 0.0087 FIRE: 19 18:33:35 -2199.775913* 0.0079 FIRE: 20 18:33:35 -2199.775934* 0.0071 FIRE: 21 18:33:35 -2199.775957* 0.0060 FIRE: 22 18:33:35 -2199.775979* 0.0048 FIRE: 23 18:33:35 -2199.775998* 0.0033 FIRE: 24 18:33:35 -2199.776011* 0.0019 FIRE: 25 18:33:35 -2199.776015* 0.0025 FIRE: 26 18:33:35 -2199.776015* 0.0025 FIRE: 27 18:33:35 -2199.776015* 0.0024 FIRE: 28 18:33:35 -2199.776016* 0.0024 FIRE: 29 18:33:35 -2199.776016* 0.0023 FIRE: 30 18:33:35 -2199.776017* 0.0022 FIRE: 31 18:33:35 -2199.776017* 0.0021 FIRE: 32 18:33:35 -2199.776018* 0.0019 FIRE: 33 18:33:35 -2199.776019* 0.0018 FIRE: 34 18:33:35 -2199.776019* 0.0015 FIRE: 35 18:33:35 -2199.776020* 0.0013 FIRE: 36 18:33:35 -2199.776021* 0.0010 FIRE: 37 18:33:35 -2199.776022* 0.0007 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196369 Iterations: 255 Function evaluations: 512 Current VFE: 3.1963685405949036 Energy of Supercell: -2211.827198043007 Unrelaxed Cell Volume: 4060.8867292270816 Current Relaxed Cell Volume: 4055.241618550795 Current Relaxation Volume: 5.645110676286549 Current Cell: [[ 1.59467515e+01 0.00000000e+00 0.00000000e+00] [ 2.79846842e-05 1.59467524e+01 0.00000000e+00] [-4.89578208e-07 8.42483371e-05 1.59467526e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -2199.783521* 0.0080 FIRE: 1 18:33:50 -2199.783527* 0.0068 FIRE: 2 18:33:50 -2199.783535* 0.0047 FIRE: 3 18:33:50 -2199.783543* 0.0019 FIRE: 4 18:33:50 -2199.783547* 0.0011 FIRE: 5 18:33:50 -2199.783546* 0.0029 FIRE: 6 18:33:50 -2199.783546* 0.0028 FIRE: 7 18:33:50 -2199.783547* 0.0025 FIRE: 8 18:33:50 -2199.783547* 0.0022 FIRE: 9 18:33:50 -2199.783548* 0.0017 FIRE: 10 18:33:50 -2199.783549* 0.0012 FIRE: 11 18:33:50 -2199.783549* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196340 Iterations: 204 Function evaluations: 420 Current VFE: 3.196340186368616 Energy of Supercell: -2211.827198043007 Unrelaxed Cell Volume: 4060.8867292270816 Current Relaxed Cell Volume: 4055.2233777888314 Current Relaxation Volume: 5.663351438250174 Current Cell: [[ 1.59467287e+01 0.00000000e+00 0.00000000e+00] [ 2.82896295e-05 1.59467279e+01 0.00000000e+00] [-7.24842647e-07 5.80699815e-07 1.59467283e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:02 -2199.783549* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.196340 Iterations: 180 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:09 -2199.783549* 0.0006 FIRE: 1 18:34:09 -2199.783549* 0.0005 FIRE: 2 18:34:09 -2199.783549* 0.0003 FIRE: 3 18:34:09 -2199.783549* 0.0001 FIRE: 4 18:34:09 -2199.783549* 0.0001 FIRE: 5 18:34:09 -2199.783549* 0.0001 FIRE: 6 18:34:09 -2199.783549* 0.0001 FIRE: 7 18:34:09 -2199.783549* 0.0001 FIRE: 8 18:34:09 -2199.783549* 0.0001 FIRE: 9 18:34:09 -2199.783549* 0.0001 FIRE: 10 18:34:09 -2199.783549* 0.0000 FIRE: 11 18:34:09 -2199.783549* 0.0000 FIRE: 12 18:34:09 -2199.783549* 0.0000 FIRE: 13 18:34:09 -2199.783549* 0.0000 FIRE: 14 18:34:09 -2199.783549* 0.0000 FIRE: 15 18:34:09 -2199.783549* 0.0000 FIRE: 16 18:34:09 -2199.783549* 0.0000 FIRE: 17 18:34:09 -2199.783549* 0.0000 FIRE: 18 18:34:09 -2199.783549* 0.0000 FIRE: 19 18:34:09 -2199.783549* 0.0000 FIRE: 20 18:34:09 -2199.783549* 0.0000 Optimization terminated successfully. Current function value: 3.196340 Iterations: 232 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.1963399447686243 Vacancy Formation Energy (unrelaxed): 3.2762225276596837 Unrelaxed Cell Volume: 4060.8867292270816 Relaxed Cell Volume: 4055.2233777888314 Relaxation Volume: 5.663351438250174 Relaxed Cell Vector: [15.946729599490755, -1.3772641410491317e-08, 15.946729108239222, -7.121958679567215e-07, 7.700500442842171e-07, 15.946729577523328] Unrelaxed Cell Vector: [15.954148322343825, 0.0, 15.954148322343825, 0.0, 0.0, 15.954148322343825] Relaxed Cell: [[ 1.59467296e+01 0.00000000e+00 0.00000000e+00] [-1.37726414e-08 1.59467291e+01 0.00000000e+00] [-7.12195868e-07 7.70050044e-07 1.59467296e+01]] Unrelaxed Cell: [[15.95414832 0. 0. ] [ 0. 15.95414832 0. ] [ 0. 0. 15.95414832]] Supercell Size: 6 Unrelaxed Cell: [[19.14497799 0. 0. ] [ 0. 19.14497799 0. ] [ 0. 0. 19.14497799]] Unrelaxed Cell Vector: [19.144977986812588, 0.0, 19.144977986812588, 0.0, 0.0, 19.144977986812588] Unrelaxed Cell Energy: -3822.037398218156 Energy of Unrelaxed Cell With Vacancy: -3822.037398218156 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:21 -3809.913867* 0.3501 FIRE: 1 18:34:22 -3809.929303* 0.3001 FIRE: 2 18:34:22 -3809.952431* 0.2079 FIRE: 3 18:34:22 -3809.972321* 0.0983 FIRE: 4 18:34:22 -3809.981652* 0.0421 FIRE: 5 18:34:22 -3809.980030* 0.1068 FIRE: 6 18:34:22 -3809.980562* 0.1026 FIRE: 7 18:34:22 -3809.981544* 0.0945 FIRE: 8 18:34:22 -3809.982832* 0.0827 FIRE: 9 18:34:22 -3809.984236* 0.0677 FIRE: 10 18:34:22 -3809.985555* 0.0502 FIRE: 11 18:34:22 -3809.986608* 0.0308 FIRE: 12 18:34:22 -3809.987267* 0.0105 FIRE: 13 18:34:22 -3809.987497* 0.0111 FIRE: 14 18:34:22 -3809.987503* 0.0109 FIRE: 15 18:34:22 -3809.987515* 0.0107 FIRE: 16 18:34:22 -3809.987533* 0.0104 FIRE: 17 18:34:22 -3809.987555* 0.0099 FIRE: 18 18:34:22 -3809.987581* 0.0093 FIRE: 19 18:34:22 -3809.987610* 0.0086 FIRE: 20 18:34:22 -3809.987641* 0.0079 FIRE: 21 18:34:22 -3809.987677* 0.0070 FIRE: 22 18:34:22 -3809.987716* 0.0059 FIRE: 23 18:34:23 -3809.987757* 0.0046 FIRE: 24 18:34:23 -3809.987798* 0.0031 FIRE: 25 18:34:23 -3809.987837* 0.0040 FIRE: 26 18:34:23 -3809.987873* 0.0050 FIRE: 27 18:34:23 -3809.987905* 0.0054 FIRE: 28 18:34:23 -3809.987933* 0.0052 FIRE: 29 18:34:23 -3809.987954* 0.0041 FIRE: 30 18:34:23 -3809.987966* 0.0032 FIRE: 31 18:34:23 -3809.987961* 0.0022 FIRE: 32 18:34:23 -3809.987962* 0.0021 FIRE: 33 18:34:23 -3809.987963* 0.0020 FIRE: 34 18:34:23 -3809.987964* 0.0019 FIRE: 35 18:34:23 -3809.987966* 0.0017 FIRE: 36 18:34:23 -3809.987968* 0.0014 FIRE: 37 18:34:23 -3809.987970* 0.0012 FIRE: 38 18:34:23 -3809.987972* 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197769 Iterations: 403 Function evaluations: 716 Current VFE: 3.197768744653331 Energy of Supercell: -3822.037398218156 Unrelaxed Cell Volume: 7017.21226810439 Current Relaxed Cell Volume: 7011.566613972873 Current Relaxation Volume: 5.645654131517404 Current Cell: [[1.91398416e+01 0.00000000e+00 0.00000000e+00] [2.27568224e-05 1.91398424e+01 0.00000000e+00] [5.78691004e-05 2.55564004e-05 1.91398429e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:42 -3809.992321* 0.0037 FIRE: 1 18:34:42 -3809.992323* 0.0031 FIRE: 2 18:34:42 -3809.992326* 0.0021 FIRE: 3 18:34:42 -3809.992329* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197761 Iterations: 321 Function evaluations: 583 Current VFE: 3.1977607557964802 Energy of Supercell: -3822.037398218156 Unrelaxed Cell Volume: 7017.21226810439 Current Relaxed Cell Volume: 7011.561794851622 Current Relaxation Volume: 5.650473252768279 Current Cell: [[ 1.91398386e+01 0.00000000e+00 0.00000000e+00] [-2.33518014e-07 1.91398380e+01 0.00000000e+00] [ 1.18083010e-06 -1.92371831e-07 1.91398371e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:03 -3809.992329* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.197761 Iterations: 127 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -3809.992329* 0.0008 FIRE: 1 18:35:12 -3809.992329* 0.0007 FIRE: 2 18:35:12 -3809.992330* 0.0005 FIRE: 3 18:35:12 -3809.992330* 0.0003 FIRE: 4 18:35:12 -3809.992331* 0.0002 FIRE: 5 18:35:12 -3809.992331* 0.0003 FIRE: 6 18:35:12 -3809.992331* 0.0004 FIRE: 7 18:35:12 -3809.992331* 0.0004 FIRE: 8 18:35:12 -3809.992331* 0.0004 FIRE: 9 18:35:12 -3809.992331* 0.0004 FIRE: 10 18:35:12 -3809.992331* 0.0003 FIRE: 11 18:35:13 -3809.992331* 0.0003 FIRE: 12 18:35:13 -3809.992331* 0.0002 FIRE: 13 18:35:13 -3809.992331* 0.0001 FIRE: 14 18:35:13 -3809.992331* 0.0001 FIRE: 15 18:35:13 -3809.992331* 0.0000 FIRE: 16 18:35:13 -3809.992331* 0.0001 FIRE: 17 18:35:13 -3809.992331* 0.0001 FIRE: 18 18:35:13 -3809.992331* 0.0001 FIRE: 19 18:35:13 -3809.992331* 0.0001 FIRE: 20 18:35:13 -3809.992331* 0.0001 Optimization terminated successfully. Current function value: 3.197758 Iterations: 180 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.1977580837401547 Vacancy Formation Energy (unrelaxed): 3.276222527655591 Unrelaxed Cell Volume: 7017.21226810439 Relaxed Cell Volume: 7011.561794851622 Relaxation Volume: 5.650473252768279 Relaxed Cell Vector: [19.139836951676372, -2.3556835521229954e-07, 19.13983655781606, 1.2080440762000932e-06, -1.8989934969843043e-07, 19.13983636908239] Unrelaxed Cell Vector: [19.144977986812588, 0.0, 19.144977986812588, 0.0, 0.0, 19.144977986812588] Relaxed Cell: [[ 1.91398370e+01 0.00000000e+00 0.00000000e+00] [-2.35568355e-07 1.91398366e+01 0.00000000e+00] [ 1.20804408e-06 -1.89899350e-07 1.91398364e+01]] Unrelaxed Cell: [[19.14497799 0. 0. ] [ 0. 19.14497799 0. ] [ 0. 0. 19.14497799]] Supercell Size: 7 Unrelaxed Cell: [[22.33580765 0. 0. ] [ 0. 22.33580765 0. ] [ 0. 0. 22.33580765]] Unrelaxed Cell Vector: [22.335807651281353, 0.0, 22.335807651281353, 0.0, 0.0, 22.335807651281353] Unrelaxed Cell Energy: -6069.253831428667 Energy of Unrelaxed Cell With Vacancy: -6069.253831428667 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:31 -6057.130300* 0.3501 FIRE: 1 18:35:31 -6057.145736* 0.3001 FIRE: 2 18:35:32 -6057.168864* 0.2079 FIRE: 3 18:35:32 -6057.188755* 0.0983 FIRE: 4 18:35:32 -6057.198093* 0.0421 FIRE: 5 18:35:32 -6057.196515* 0.1068 FIRE: 6 18:35:32 -6057.197055* 0.1026 FIRE: 7 18:35:32 -6057.198055* 0.0945 FIRE: 8 18:35:32 -6057.199371* 0.0827 FIRE: 9 18:35:32 -6057.200815* 0.0677 FIRE: 10 18:35:32 -6057.202187* 0.0502 FIRE: 11 18:35:32 -6057.203310* 0.0308 FIRE: 12 18:35:32 -6057.204058* 0.0107 FIRE: 13 18:35:32 -6057.204409* 0.0107 FIRE: 14 18:35:32 -6057.204349* 0.0303 FIRE: 15 18:35:32 -6057.204366* 0.0299 FIRE: 16 18:35:32 -6057.204401* 0.0291 FIRE: 17 18:35:32 -6057.204450* 0.0279 FIRE: 18 18:35:32 -6057.204512* 0.0263 FIRE: 19 18:35:32 -6057.204582* 0.0244 FIRE: 20 18:35:32 -6057.204658* 0.0222 FIRE: 21 18:35:32 -6057.204736* 0.0197 FIRE: 22 18:35:32 -6057.204819* 0.0167 FIRE: 23 18:35:32 -6057.204903* 0.0130 FIRE: 24 18:35:32 -6057.204980* 0.0088 FIRE: 25 18:35:32 -6057.205045* 0.0044 FIRE: 26 18:35:32 -6057.205093* 0.0060 FIRE: 27 18:35:32 -6057.205126* 0.0069 FIRE: 28 18:35:32 -6057.205150* 0.0092 FIRE: 29 18:35:32 -6057.205177* 0.0117 FIRE: 30 18:35:33 -6057.205210* 0.0125 FIRE: 31 18:35:33 -6057.205245* 0.0113 FIRE: 32 18:35:33 -6057.205266* 0.0079 FIRE: 33 18:35:33 -6057.205268* 0.0077 FIRE: 34 18:35:33 -6057.205272* 0.0073 FIRE: 35 18:35:33 -6057.205277* 0.0067 FIRE: 36 18:35:33 -6057.205284* 0.0059 FIRE: 37 18:35:33 -6057.205290* 0.0050 FIRE: 38 18:35:33 -6057.205296* 0.0040 FIRE: 39 18:35:33 -6057.205301* 0.0029 FIRE: 40 18:35:33 -6057.205305* 0.0016 FIRE: 41 18:35:33 -6057.205307* 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198477 Iterations: 365 Function evaluations: 669 Current VFE: 3.1984768949951103 Energy of Supercell: -6069.253831428667 Unrelaxed Cell Volume: 11143.073184999103 Current Relaxed Cell Volume: 11137.430184558523 Current Relaxation Volume: 5.6430004405792715 Current Cell: [[2.23320361e+01 0.00000000e+00 0.00000000e+00] [1.13225509e-06 2.23320365e+01 0.00000000e+00] [6.67776866e-07 3.29517500e-06 2.23320373e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:19 -6057.208046* 0.0027 FIRE: 1 18:36:19 -6057.208047* 0.0022 FIRE: 2 18:36:19 -6057.208048* 0.0014 FIRE: 3 18:36:19 -6057.208049* 0.0004 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198474 Iterations: 149 Function evaluations: 334 Current VFE: 3.198473570882925 Energy of Supercell: -6069.253831428667 Unrelaxed Cell Volume: 11143.073184999103 Current Relaxed Cell Volume: 11137.426618013784 Current Relaxation Volume: 5.646566985318714 Current Cell: [[2.23320343e+01 0.00000000e+00 0.00000000e+00] [1.15674441e-06 2.23320343e+01 0.00000000e+00] [6.82513435e-07 3.33932913e-06 2.23320342e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:48 -6057.208049* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.198474 Iterations: 126 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:37:11 -6057.208049* 0.0004 FIRE: 1 18:37:11 -6057.208049* 0.0003 FIRE: 2 18:37:11 -6057.208049* 0.0002 FIRE: 3 18:37:11 -6057.208050* 0.0002 FIRE: 4 18:37:11 -6057.208050* 0.0001 FIRE: 5 18:37:11 -6057.208050* 0.0002 FIRE: 6 18:37:11 -6057.208050* 0.0003 FIRE: 7 18:37:11 -6057.208050* 0.0003 FIRE: 8 18:37:11 -6057.208050* 0.0002 FIRE: 9 18:37:11 -6057.208050* 0.0002 FIRE: 10 18:37:11 -6057.208050* 0.0002 FIRE: 11 18:37:12 -6057.208050* 0.0001 FIRE: 12 18:37:12 -6057.208050* 0.0001 FIRE: 13 18:37:12 -6057.208050* 0.0001 FIRE: 14 18:37:12 -6057.208050* 0.0000 FIRE: 15 18:37:12 -6057.208050* 0.0000 FIRE: 16 18:37:12 -6057.208050* 0.0000 FIRE: 17 18:37:12 -6057.208050* 0.0001 FIRE: 18 18:37:12 -6057.208050* 0.0001 FIRE: 19 18:37:12 -6057.208050* 0.0001 FIRE: 20 18:37:12 -6057.208050* 0.0000 Optimization terminated successfully. Current function value: 3.198472 Iterations: 183 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.1984723478817614 Vacancy Formation Energy (unrelaxed): 3.27622252763922 Unrelaxed Cell Volume: 11143.073184999103 Relaxed Cell Volume: 11137.426618013784 Relaxation Volume: 5.646566985318714 Relaxed Cell Vector: [22.332034045405926, 1.1674900707815514e-06, 22.332034237758705, 7.110988857236199e-07, 3.359748637307212e-06, 22.332034288654846] Unrelaxed Cell Vector: [22.335807651281353, 0.0, 22.335807651281353, 0.0, 0.0, 22.335807651281353] Relaxed Cell: [[2.23320340e+01 0.00000000e+00 0.00000000e+00] [1.16749007e-06 2.23320342e+01 0.00000000e+00] [7.11098886e-07 3.35974864e-06 2.23320343e+01]] Unrelaxed Cell: [[22.33580765 0. 0. ] [ 0. 22.33580765 0. ] [ 0. 0. 22.33580765]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.2762225276596837, 3.276222527655591, 3.27622252763922] Formation Energy By Size: [3.1963399447686243, 3.1977580837401547, 3.1984723478817614] Relaxation Volume By Size: [5.663351438250174, 5.650473252768279, 5.646566985318714] [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: [3.27622253 3.27622253] Fitting Results: (array([3.27622253e+00, 1.21419564e-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: [3.19633994 3.19775808] Fitting Results: (array([ 3.19970608, -0.42076651]), 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: [5.66335144 5.65047325] Fitting Results: (array([5.63278344, 3.82100009]), 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: [3.27622253 3.27622253] Fitting Results: (array([3.27622253e+00, 9.55000855e-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: [3.19775808 3.19847235] Fitting Results: (array([ 3.19968716, -0.41668033]), 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: [5.65047325 5.64656699] Fitting Results: (array([5.63992325, 2.27879955]), 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: [3.27622253 3.27622253 3.27622253] Fitting Results: (array([3.27622253e+00, 3.63386346e-09]), array([5.77700691e-23]), 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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.1996976 , -0.41958044]), array([1.38807082e-11]), 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: [5.66335144 5.65047325 5.64656699] Fitting Results: (array([5.6359842, 3.3733548]), array([1.9772357e-06]), 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: [3.27622253 3.27622253 3.27622253] Fitting Results: (array([ 3.27622253e+00, 5.42591220e-08, -2.15816179e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19966733, -0.39476502, -0.10578848]), 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: [5.66335144 5.65047325 5.64656699] Fitting Results: (array([ 5.64740855, -5.99244848, 39.92654933]), 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: [3.27622253 3.27622253 3.27622253] Fitting Results: (array([ 3.27622253e+00, 2.99452461e-08, -5.05928458e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19967277, -0.40668316, -0.24799532]), 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: [5.66335144 5.65047325 5.64656699] Fitting Results: (array([ 5.64535461, -1.49431879, 93.59806848]), 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: [3.27622253 3.27622253 3.27622253] Fitting Results: (array([ 3.27622253e+00, 2.19204369e-08, -1.63949732e-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: [3.19633994 3.19775808 3.19847235] Fitting Results: (array([ 3.19967631, -0.41061675, -0.80364654]), 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: [5.66335144 5.65047325 5.64656699] Fitting Results: (array([ 5.64401719e+00, -9.70840613e-03, 3.03311230e+02]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.2762225276499706, 3.2762225276113774], [3.2762225276326693], [3.2762225275709156], [3.2762225275820183], [3.2762225275892494]] Formation Energy Fits By Size: [[3.1997060768329173, 3.1996871593352036], [3.199697596164628], [3.199667326474694], [3.1996727685487705], [3.199676312146147]] Relaxation Volume Fits By Size: [[5.632783437545896, 5.639923254853312], [5.6359842003078535], [5.647408547191733], [5.645354606694118], [5.644017186795641]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.2762225276113774 "source-unit" "eV" "source-std-uncert-value" 1.223001164122185e-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" 3.190829664468765 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829664468765 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.847308792169647 "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" 3.190829664468765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.190829664468765 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.1996871593352036 "source-unit" "eV" "source-std-uncert-value" 1.987053315421274e-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" [ "bcc" ] } "host-a" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829664468765 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.847308792169647 "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" 3.190829664468765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.190829664468765 "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" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.639923254853312 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0074857764340081345 } "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" 3.190829664468765 "source-unit" "angstrom" } "host-b" { "source-value" 3.190829664468765 "source-unit" "angstrom" } "host-c" { "source-value" 3.190829664468765 "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" [ "W" ] } } ]