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: Mo bcc SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 [3.170121654868126] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.85060827 0. 0. ] [ 0. 15.85060827 0. ] [ 0. 0. 15.85060827]] Unrelaxed Cell Vector: [15.85060827434063, 0.0, 15.85060827434063, 0.0, 0.0, 15.85060827434063] Unrelaxed Cell Energy: -2712.9295937641036 Energy of Unrelaxed Cell With Vacancy: -2712.9295937641036 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:30 -2699.177885* 0.4519 FIRE: 1 13:45:31 -2699.203301* 0.4044 FIRE: 2 13:45:31 -2699.242280* 0.3137 FIRE: 3 13:45:31 -2699.277111* 0.1890 FIRE: 4 13:45:31 -2699.293628* 0.0704 FIRE: 5 13:45:31 -2699.290789* 0.1052 FIRE: 6 13:45:31 -2699.291798* 0.1003 FIRE: 7 13:45:31 -2699.293652* 0.0907 FIRE: 8 13:45:31 -2699.296053* 0.0768 FIRE: 9 13:45:31 -2699.298615* 0.0611 FIRE: 10 13:45:31 -2699.300934* 0.0447 FIRE: 11 13:45:31 -2699.302657* 0.0267 FIRE: 12 13:45:31 -2699.303571* 0.0128 FIRE: 13 13:45:31 -2699.303620* 0.0231 FIRE: 14 13:45:31 -2699.303632* 0.0229 FIRE: 15 13:45:31 -2699.303655* 0.0224 FIRE: 16 13:45:31 -2699.303689* 0.0216 FIRE: 17 13:45:31 -2699.303731* 0.0206 FIRE: 18 13:45:31 -2699.303780* 0.0193 FIRE: 19 13:45:31 -2699.303835* 0.0179 FIRE: 20 13:45:31 -2699.303891* 0.0162 FIRE: 21 13:45:31 -2699.303954* 0.0142 FIRE: 22 13:45:32 -2699.304020* 0.0118 FIRE: 23 13:45:32 -2699.304085* 0.0089 FIRE: 24 13:45:32 -2699.304144* 0.0056 FIRE: 25 13:45:32 -2699.304189* 0.0040 FIRE: 26 13:45:32 -2699.304218* 0.0053 FIRE: 27 13:45:32 -2699.304232* 0.0067 FIRE: 28 13:45:32 -2699.304237* 0.0075 FIRE: 29 13:45:32 -2699.304239* 0.0074 FIRE: 30 13:45:32 -2699.304243* 0.0072 FIRE: 31 13:45:32 -2699.304249* 0.0068 FIRE: 32 13:45:32 -2699.304255* 0.0064 FIRE: 33 13:45:32 -2699.304263* 0.0059 FIRE: 34 13:45:32 -2699.304271* 0.0053 FIRE: 35 13:45:32 -2699.304279* 0.0046 FIRE: 36 13:45:32 -2699.304287* 0.0038 FIRE: 37 13:45:32 -2699.304295* 0.0029 FIRE: 38 13:45:32 -2699.304301* 0.0018 FIRE: 39 13:45:32 -2699.304304* 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.763489 Iterations: 293 Function evaluations: 560 Current VFE: 2.763489019129338 Energy of Supercell: -2712.9295937641036 Unrelaxed Cell Volume: 3982.3350791952275 Current Relaxed Cell Volume: 3975.176030726741 Current Relaxation Volume: 7.159048468486617 Current Cell: [[1.58411045e+01 0.00000000e+00 0.00000000e+00] [1.13545030e-04 1.58411043e+01 0.00000000e+00] [2.61763226e-05 8.88578878e-06 1.58411043e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:09 -2699.314386* 0.0054 FIRE: 1 13:46:09 -2699.314393* 0.0050 FIRE: 2 13:46:10 -2699.314403* 0.0040 FIRE: 3 13:46:10 -2699.314415* 0.0028 FIRE: 4 13:46:10 -2699.314424* 0.0013 FIRE: 5 13:46:10 -2699.314429* 0.0014 FIRE: 6 13:46:10 -2699.314429* 0.0015 FIRE: 7 13:46:10 -2699.314429* 0.0014 FIRE: 8 13:46:10 -2699.314430* 0.0013 FIRE: 9 13:46:10 -2699.314430* 0.0012 FIRE: 10 13:46:10 -2699.314430* 0.0010 FIRE: 11 13:46:10 -2699.314431* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.763444 Iterations: 331 Function evaluations: 606 Current VFE: 2.7634443874858334 Energy of Supercell: -2712.9295937641036 Unrelaxed Cell Volume: 3982.3350791952275 Current Relaxed Cell Volume: 3975.1526223770047 Current Relaxation Volume: 7.182456818222818 Current Cell: [[1.58410731e+01 0.00000000e+00 0.00000000e+00] [1.06082420e-06 1.58410732e+01 0.00000000e+00] [5.35240643e-06 1.98324553e-05 1.58410735e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:40 -2699.314431* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.763444 Iterations: 209 Function evaluations: 419 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:03 -2699.314431* 0.0009 FIRE: 1 13:47:03 -2699.314431* 0.0008 FIRE: 2 13:47:03 -2699.314431* 0.0006 FIRE: 3 13:47:03 -2699.314432* 0.0004 FIRE: 4 13:47:03 -2699.314432* 0.0001 FIRE: 5 13:47:03 -2699.314432* 0.0003 FIRE: 6 13:47:03 -2699.314432* 0.0002 FIRE: 7 13:47:03 -2699.314432* 0.0002 FIRE: 8 13:47:03 -2699.314432* 0.0002 FIRE: 9 13:47:03 -2699.314432* 0.0001 FIRE: 10 13:47:03 -2699.314432* 0.0001 FIRE: 11 13:47:03 -2699.314432* 0.0001 FIRE: 12 13:47:03 -2699.314432* 0.0000 FIRE: 13 13:47:03 -2699.314432* 0.0000 FIRE: 14 13:47:04 -2699.314432* 0.0000 FIRE: 15 13:47:04 -2699.314432* 0.0000 FIRE: 16 13:47:04 -2699.314432* 0.0000 FIRE: 17 13:47:04 -2699.314432* 0.0000 FIRE: 18 13:47:04 -2699.314432* 0.0000 FIRE: 19 13:47:04 -2699.314432* 0.0000 FIRE: 20 13:47:04 -2699.314432* 0.0000 Optimization terminated successfully. Current function value: 2.763444 Iterations: 207 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.76344371147934 Vacancy Formation Energy (unrelaxed): 2.8999903638118667 Unrelaxed Cell Volume: 3982.3350791952275 Relaxed Cell Volume: 3975.1526223770047 Relaxation Volume: 7.182456818222818 Relaxed Cell Vector: [15.84107568042527, 1.6712042928821299e-06, 15.841075497926017, 4.984682719206203e-06, -2.1256398917974903e-07, 15.841075376345207] Unrelaxed Cell Vector: [15.85060827434063, 0.0, 15.85060827434063, 0.0, 0.0, 15.85060827434063] Relaxed Cell: [[ 1.58410757e+01 0.00000000e+00 0.00000000e+00] [ 1.67120429e-06 1.58410755e+01 0.00000000e+00] [ 4.98468272e-06 -2.12563989e-07 1.58410754e+01]] Unrelaxed Cell: [[15.85060827 0. 0. ] [ 0. 15.85060827 0. ] [ 0. 0. 15.85060827]] Supercell Size: 6 Unrelaxed Cell: [[19.02072993 0. 0. ] [ 0. 19.02072993 0. ] [ 0. 0. 19.02072993]] Unrelaxed Cell Vector: [19.020729929208755, 0.0, 19.020729929208755, 0.0, 0.0, 19.020729929208755] Unrelaxed Cell Energy: -4687.94233802437 Energy of Unrelaxed Cell With Vacancy: -4687.94233802437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:37 -4674.190629* 0.4519 FIRE: 1 13:47:37 -4674.216055* 0.4044 FIRE: 2 13:47:37 -4674.255125* 0.3137 FIRE: 3 13:47:37 -4674.290236* 0.1890 FIRE: 4 13:47:37 -4674.307295* 0.0697 FIRE: 5 13:47:37 -4674.305123* 0.1036 FIRE: 6 13:47:38 -4674.306137* 0.0987 FIRE: 7 13:47:38 -4674.308004* 0.0892 FIRE: 8 13:47:38 -4674.310432* 0.0755 FIRE: 9 13:47:38 -4674.313044* 0.0616 FIRE: 10 13:47:38 -4674.315448* 0.0456 FIRE: 11 13:47:38 -4674.317304* 0.0282 FIRE: 12 13:47:38 -4674.318413* 0.0139 FIRE: 13 13:47:38 -4674.318766* 0.0226 FIRE: 14 13:47:38 -4674.318783* 0.0224 FIRE: 15 13:47:39 -4674.318816* 0.0219 FIRE: 16 13:47:39 -4674.318864* 0.0212 FIRE: 17 13:47:39 -4674.318925* 0.0202 FIRE: 18 13:47:39 -4674.318998* 0.0190 FIRE: 19 13:47:39 -4674.319078* 0.0176 FIRE: 20 13:47:39 -4674.319165* 0.0161 FIRE: 21 13:47:39 -4674.319265* 0.0142 FIRE: 22 13:47:39 -4674.319375* 0.0119 FIRE: 23 13:47:39 -4674.319492* 0.0093 FIRE: 24 13:47:40 -4674.319611* 0.0063 FIRE: 25 13:47:40 -4674.319727* 0.0059 FIRE: 26 13:47:40 -4674.319837* 0.0072 FIRE: 27 13:47:40 -4674.319938* 0.0084 FIRE: 28 13:47:40 -4674.320033* 0.0087 FIRE: 29 13:47:40 -4674.320121* 0.0079 FIRE: 30 13:47:40 -4674.320196* 0.0066 FIRE: 31 13:47:40 -4674.320234* 0.0050 FIRE: 32 13:47:40 -4674.320210* 0.0030 FIRE: 33 13:47:40 -4674.320211* 0.0029 FIRE: 34 13:47:41 -4674.320214* 0.0028 FIRE: 35 13:47:41 -4674.320217* 0.0026 FIRE: 36 13:47:41 -4674.320221* 0.0023 FIRE: 37 13:47:41 -4674.320226* 0.0020 FIRE: 38 13:47:41 -4674.320230* 0.0018 FIRE: 39 13:47:41 -4674.320235* 0.0016 FIRE: 40 13:47:41 -4674.320240* 0.0014 FIRE: 41 13:47:41 -4674.320244* 0.0012 FIRE: 42 13:47:41 -4674.320249* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.764491 Iterations: 389 Function evaluations: 704 Current VFE: 2.7644912211753763 Energy of Supercell: -4687.94233802437 Unrelaxed Cell Volume: 6881.475016849358 Current Relaxed Cell Volume: 6874.320809891579 Current Relaxation Volume: 7.154206957779024 Current Cell: [[1.90141364e+01 0.00000000e+00 0.00000000e+00] [4.03150517e-05 1.90141363e+01 0.00000000e+00] [3.46099723e-05 7.09339642e-05 1.90141357e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:35 -4674.326128* 0.0026 FIRE: 1 13:48:35 -4674.326130* 0.0022 FIRE: 2 13:48:35 -4674.326132* 0.0015 FIRE: 3 13:48:35 -4674.326134* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.764486 Iterations: 286 Function evaluations: 535 Current VFE: 2.7644858406501953 Energy of Supercell: -4687.94233802437 Unrelaxed Cell Volume: 6881.475016849358 Current Relaxed Cell Volume: 6874.317561092582 Current Relaxation Volume: 7.157455756776471 Current Cell: [[ 1.90141331e+01 0.00000000e+00 0.00000000e+00] [-6.86533836e-08 1.90141331e+01 0.00000000e+00] [-4.85196053e-08 -5.95540168e-08 1.90141331e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:19 -4674.326134* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.764486 Iterations: 110 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:42 -4674.326134* 0.0007 FIRE: 1 13:49:42 -4674.326134* 0.0007 FIRE: 2 13:49:42 -4674.326134* 0.0005 FIRE: 3 13:49:42 -4674.326135* 0.0003 FIRE: 4 13:49:42 -4674.326135* 0.0002 FIRE: 5 13:49:42 -4674.326135* 0.0002 FIRE: 6 13:49:42 -4674.326135* 0.0003 FIRE: 7 13:49:42 -4674.326135* 0.0003 FIRE: 8 13:49:42 -4674.326135* 0.0003 FIRE: 9 13:49:42 -4674.326135* 0.0003 FIRE: 10 13:49:42 -4674.326135* 0.0003 FIRE: 11 13:49:42 -4674.326135* 0.0002 FIRE: 12 13:49:42 -4674.326135* 0.0002 FIRE: 13 13:49:43 -4674.326135* 0.0001 FIRE: 14 13:49:43 -4674.326135* 0.0001 FIRE: 15 13:49:43 -4674.326135* 0.0000 FIRE: 16 13:49:43 -4674.326135* 0.0000 FIRE: 17 13:49:43 -4674.326135* 0.0001 FIRE: 18 13:49:43 -4674.326135* 0.0001 FIRE: 19 13:49:43 -4674.326135* 0.0001 FIRE: 20 13:49:43 -4674.326135* 0.0001 Optimization terminated successfully. Current function value: 2.764484 Iterations: 164 Function evaluations: 408 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.764484285978142 Vacancy Formation Energy (unrelaxed): 2.899990363811412 Unrelaxed Cell Volume: 6881.475016849358 Relaxed Cell Volume: 6874.317561092582 Relaxation Volume: 7.157455756776471 Relaxed Cell Vector: [19.01413292031033, -6.865336288342407e-08, 19.014133015500256, -4.784588769633662e-08, -6.071192888236197e-08, 19.01413299310954] Unrelaxed Cell Vector: [19.020729929208755, 0.0, 19.020729929208755, 0.0, 0.0, 19.020729929208755] Relaxed Cell: [[ 1.90141329e+01 0.00000000e+00 0.00000000e+00] [-6.86533629e-08 1.90141330e+01 0.00000000e+00] [-4.78458877e-08 -6.07119289e-08 1.90141330e+01]] Unrelaxed Cell: [[19.02072993 0. 0. ] [ 0. 19.02072993 0. ] [ 0. 0. 19.02072993]] Supercell Size: 7 Unrelaxed Cell: [[22.19085158 0. 0. ] [ 0. 22.19085158 0. ] [ 0. 0. 22.19085158]] Unrelaxed Cell Vector: [22.19085158407688, 0.0, 22.19085158407688, 0.0, 0.0, 22.19085158407688] Unrelaxed Cell Energy: -7444.278805288697 Energy of Unrelaxed Cell With Vacancy: -7444.278805288697 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:15 -7430.527097* 0.4519 FIRE: 1 13:50:16 -7430.552522* 0.4044 FIRE: 2 13:50:16 -7430.591594* 0.3137 FIRE: 3 13:50:16 -7430.626721* 0.1890 FIRE: 4 13:50:16 -7430.643849* 0.0695 FIRE: 5 13:50:16 -7430.641831* 0.1034 FIRE: 6 13:50:16 -7430.642854* 0.0985 FIRE: 7 13:50:16 -7430.644738* 0.0890 FIRE: 8 13:50:16 -7430.647191* 0.0752 FIRE: 9 13:50:16 -7430.649835* 0.0615 FIRE: 10 13:50:16 -7430.652281* 0.0456 FIRE: 11 13:50:16 -7430.654192* 0.0282 FIRE: 12 13:50:17 -7430.655379* 0.0143 FIRE: 13 13:50:17 -7430.655852* 0.0228 FIRE: 14 13:50:17 -7430.655873* 0.0226 FIRE: 15 13:50:17 -7430.655913* 0.0221 FIRE: 16 13:50:17 -7430.655972* 0.0213 FIRE: 17 13:50:17 -7430.656047* 0.0204 FIRE: 18 13:50:17 -7430.656137* 0.0192 FIRE: 19 13:50:17 -7430.656239* 0.0178 FIRE: 20 13:50:17 -7430.656349* 0.0163 FIRE: 21 13:50:17 -7430.656478* 0.0144 FIRE: 22 13:50:18 -7430.656624* 0.0121 FIRE: 23 13:50:18 -7430.656785* 0.0095 FIRE: 24 13:50:18 -7430.656956* 0.0066 FIRE: 25 13:50:18 -7430.657134* 0.0064 FIRE: 26 13:50:18 -7430.657314* 0.0081 FIRE: 27 13:50:18 -7430.657494* 0.0094 FIRE: 28 13:50:18 -7430.657676* 0.0098 FIRE: 29 13:50:18 -7430.657855* 0.0091 FIRE: 30 13:50:18 -7430.658020* 0.0069 FIRE: 31 13:50:18 -7430.658138* 0.0041 FIRE: 32 13:50:18 -7430.658170* 0.0021 FIRE: 33 13:50:19 -7430.658171* 0.0020 FIRE: 34 13:50:19 -7430.658173* 0.0019 FIRE: 35 13:50:19 -7430.658176* 0.0018 FIRE: 36 13:50:19 -7430.658180* 0.0015 FIRE: 37 13:50:19 -7430.658185* 0.0014 FIRE: 38 13:50:19 -7430.658189* 0.0013 FIRE: 39 13:50:19 -7430.658194* 0.0011 FIRE: 40 13:50:19 -7430.658198* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.765182 Iterations: 429 Function evaluations: 756 Current VFE: 2.765182343874585 Energy of Supercell: -7444.278805288697 Unrelaxed Cell Volume: 10927.527457311715 Current Relaxed Cell Volume: 10920.385283209689 Current Relaxation Volume: 7.14217410202582 Current Cell: [[ 2.21860160e+01 0.00000000e+00 0.00000000e+00] [ 2.00897688e-06 2.21860160e+01 0.00000000e+00] [ 8.92534355e-07 -5.60330268e-07 2.21860158e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:34 -7430.661905* 0.0021 FIRE: 1 13:51:34 -7430.661906* 0.0018 FIRE: 2 13:51:34 -7430.661909* 0.0013 FIRE: 3 13:51:34 -7430.661913* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.765174 Iterations: 137 Function evaluations: 316 Current VFE: 2.765174331732851 Energy of Supercell: -7444.278805288697 Unrelaxed Cell Volume: 10927.527457311715 Current Relaxed Cell Volume: 10920.383397576654 Current Relaxation Volume: 7.1440597350610915 Current Cell: [[ 2.21860148e+01 0.00000000e+00 0.00000000e+00] [ 2.06598326e-06 2.21860147e+01 0.00000000e+00] [ 8.76959699e-07 -5.66624077e-07 2.21860145e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:05 -7430.661913* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.765174 Iterations: 116 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:33 -7430.661913* 0.0007 FIRE: 1 13:52:33 -7430.661913* 0.0006 FIRE: 2 13:52:33 -7430.661914* 0.0005 FIRE: 3 13:52:33 -7430.661916* 0.0004 FIRE: 4 13:52:33 -7430.661917* 0.0003 FIRE: 5 13:52:33 -7430.661918* 0.0002 FIRE: 6 13:52:33 -7430.661918* 0.0003 FIRE: 7 13:52:34 -7430.661918* 0.0003 FIRE: 8 13:52:34 -7430.661918* 0.0003 FIRE: 9 13:52:34 -7430.661918* 0.0003 FIRE: 10 13:52:34 -7430.661918* 0.0003 FIRE: 11 13:52:34 -7430.661919* 0.0002 FIRE: 12 13:52:34 -7430.661919* 0.0002 FIRE: 13 13:52:34 -7430.661919* 0.0002 FIRE: 14 13:52:34 -7430.661919* 0.0001 FIRE: 15 13:52:34 -7430.661919* 0.0001 FIRE: 16 13:52:34 -7430.661919* 0.0001 FIRE: 17 13:52:35 -7430.661919* 0.0001 FIRE: 18 13:52:35 -7430.661919* 0.0001 FIRE: 19 13:52:35 -7430.661919* 0.0001 FIRE: 20 13:52:35 -7430.661919* 0.0001 Optimization terminated successfully. Current function value: 2.765168 Iterations: 160 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.7651681884835853 Vacancy Formation Energy (unrelaxed): 2.899990363811412 Unrelaxed Cell Volume: 10927.527457311715 Relaxed Cell Volume: 10920.383397576654 Relaxation Volume: 7.1440597350610915 Relaxed Cell Vector: [22.18601463515412, 2.169391969434159e-06, 22.186014410060267, 8.822017421422933e-07, -5.683761730346345e-07, 22.186014560078533] Unrelaxed Cell Vector: [22.19085158407688, 0.0, 22.19085158407688, 0.0, 0.0, 22.19085158407688] Relaxed Cell: [[ 2.21860146e+01 0.00000000e+00 0.00000000e+00] [ 2.16939197e-06 2.21860144e+01 0.00000000e+00] [ 8.82201742e-07 -5.68376173e-07 2.21860146e+01]] Unrelaxed Cell: [[22.19085158 0. 0. ] [ 0. 22.19085158 0. ] [ 0. 0. 22.19085158]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.8999903638118667, 2.899990363811412, 2.899990363811412] Formation Energy By Size: [2.76344371147934, 2.764484285978142, 2.7651681884835853] Relaxation Volume By Size: [7.182456818222818, 7.157455756776471, 7.1440597350610915] [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: [2.89999036 2.89999036] Fitting Results: (array([2.89999036e+00, 1.34910630e-10]), 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: [2.76344371 2.76448429] Fitting Results: (array([ 2.76591365, -0.30874188]), 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: [7.18245682 7.15745576] Fitting Results: (array([7.12311364, 7.41789735]), 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: [2.89999036 2.89999036] Fitting Results: (array([2.89999036e+00, 1.30275415e-18]), 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: [2.76448429 2.76516819] Fitting Results: (array([ 2.76633136, -0.39896826]), 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: [7.15745576 7.14405974] Fitting Results: (array([7.12127595, 7.81483824]), 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: [2.89999036 2.89999036 2.89999036] Fitting Results: (array([2.89999036e+00, 9.57276821e-11]), array([1.51237032e-26]), 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: [2.76344371 2.76448429 2.76516819] Fitting Results: (array([ 2.76610091, -0.33493135]), array([6.76774136e-09]), 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: [7.18245682 7.15745576 7.14405974] Fitting Results: (array([7.12228981, 7.533115 ]), array([1.30987068e-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: [2.89999036 2.89999036 2.89999036] Fitting Results: (array([ 2.89999036e+00, -7.23387331e-10, 3.49189864e-09]), 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: [2.76344371 2.76448429 2.76516819] Fitting Results: (array([ 2.76676929, -0.88287726, 2.335901 ]), 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: [7.18245682 7.15745576 7.14405974] Fitting Results: (array([ 7.11934934, 9.94374203, -10.27653646]), 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: [2.89999036 2.89999036 2.89999036] Fitting Results: (array([ 2.89999036e+00, -3.29989622e-10, 8.18590570e-09]), 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: [2.76344371 2.76448429 2.76516819] Fitting Results: (array([ 2.76664912, -0.61971438, 5.47595085]), 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: [7.18245682 7.15745576 7.14405974] Fitting Results: (array([ 7.119878 , 8.78598623, -24.09083627]), 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: [2.89999036 2.89999036 2.89999036] Fitting Results: (array([ 2.89999036e+00, -2.00148457e-10, 2.65270124e-08]), 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: [2.76344371 2.76448429 2.76516819] Fitting Results: (array([ 2.76657088, -0.53285732, 17.74521006]), 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: [7.18245682 7.15745576 7.14405974] Fitting Results: (array([ 7.12022223, 8.40386824, -78.06807655]), 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: [[2.899990363810788, 2.8999903638114115], [2.899990363811068], [2.899990363812066], [2.8999903638118867], [2.8999903638117708]] Formation Energy Fits By Size: [[2.7659136465534195, 2.7663313612487483], [2.7661009070370386], [2.766769287945465], [2.7666491222476264], [2.7665708765557055]] Relaxation Volume Fits By Size: [[7.123113639405116, 7.1212759500963525], [7.12228980775029], [7.119349340337156], [7.119877995949872], [7.120222229162428]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.8999903638114115 "source-unit" "eV" "source-std-uncert-value" 6.14324926573321e-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" 3.170121654868126 "source-unit" "angstrom" } "host-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-c" { "source-value" 3.170121654868126 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.851718375056425 "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" 3.170121654868126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.170121654868126 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.7663313612487483 "source-unit" "eV" "source-std-uncert-value" 0.0004379697834423764 } "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" 3.170121654868126 "source-unit" "angstrom" } "host-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-c" { "source-value" 3.170121654868126 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 10.851718375056425 "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" 3.170121654868126 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.170121654868126 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.1212759500963525 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0019335240100554324 } "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" 3.170121654868126 "source-unit" "angstrom" } "host-b" { "source-value" 3.170121654868126 "source-unit" "angstrom" } "host-c" { "source-value" 3.170121654868126 "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" [ "Mo" ] } } ]