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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 [2.8667457550764093] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.33372878 0. 0. ] [ 0. 14.33372878 0. ] [ 0. 0. 14.33372878]] Unrelaxed Cell Vector: [14.333728775382045, 0.0, 14.333728775382045, 0.0, 0.0, 14.333728775382045] Unrelaxed Cell Energy: -1070.0793811205926 Energy of Unrelaxed Cell With Vacancy: -1070.0793811205926 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -1062.925227* 0.7755 FIRE: 1 15:57:57 -1062.973519* 0.6829 FIRE: 2 15:57:57 -1063.048431* 0.5294 FIRE: 3 15:57:57 -1063.125679* 0.3588 FIRE: 4 15:57:57 -1063.194763* 0.2765 FIRE: 5 15:57:57 -1063.255111* 0.2467 FIRE: 6 15:57:57 -1063.302308* 0.1598 FIRE: 7 15:57:57 -1063.326489* 0.0976 FIRE: 8 15:57:57 -1063.322377* 0.1313 FIRE: 9 15:57:57 -1063.324180* 0.1293 FIRE: 10 15:57:57 -1063.327494* 0.1251 FIRE: 11 15:57:57 -1063.331803* 0.1185 FIRE: 12 15:57:57 -1063.336483* 0.1092 FIRE: 13 15:57:57 -1063.340945* 0.0967 FIRE: 14 15:57:57 -1063.344748* 0.0806 FIRE: 15 15:57:57 -1063.347666* 0.0606 FIRE: 16 15:57:57 -1063.349805* 0.0343 FIRE: 17 15:57:57 -1063.350906* 0.0253 FIRE: 18 15:57:57 -1063.350758* 0.0315 FIRE: 19 15:57:57 -1063.350813* 0.0311 FIRE: 20 15:57:57 -1063.350918* 0.0304 FIRE: 21 15:57:57 -1063.351066* 0.0292 FIRE: 22 15:57:57 -1063.351248* 0.0277 FIRE: 23 15:57:57 -1063.351450* 0.0259 FIRE: 24 15:57:57 -1063.351660* 0.0237 FIRE: 25 15:57:57 -1063.351864* 0.0211 FIRE: 26 15:57:57 -1063.352068* 0.0178 FIRE: 27 15:57:57 -1063.352251* 0.0138 FIRE: 28 15:57:57 -1063.352387* 0.0088 FIRE: 29 15:57:57 -1063.352450* 0.0047 FIRE: 30 15:57:57 -1063.352432* 0.0055 FIRE: 31 15:57:57 -1063.352434* 0.0054 FIRE: 32 15:57:57 -1063.352438* 0.0052 FIRE: 33 15:57:57 -1063.352444* 0.0050 FIRE: 34 15:57:57 -1063.352451* 0.0046 FIRE: 35 15:57:57 -1063.352459* 0.0042 FIRE: 36 15:57:57 -1063.352467* 0.0037 FIRE: 37 15:57:57 -1063.352476* 0.0033 FIRE: 38 15:57:57 -1063.352485* 0.0031 FIRE: 39 15:57:57 -1063.352495* 0.0028 FIRE: 40 15:57:57 -1063.352503* 0.0024 FIRE: 41 15:57:57 -1063.352510* 0.0019 FIRE: 42 15:57:57 -1063.352515* 0.0018 FIRE: 43 15:57:57 -1063.352516* 0.0021 FIRE: 44 15:57:57 -1063.352516* 0.0021 FIRE: 45 15:57:57 -1063.352516* 0.0020 FIRE: 46 15:57:57 -1063.352517* 0.0019 FIRE: 47 15:57:57 -1063.352517* 0.0018 FIRE: 48 15:57:57 -1063.352518* 0.0017 FIRE: 49 15:57:57 -1063.352518* 0.0016 FIRE: 50 15:57:57 -1063.352519* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.437174 Iterations: 581 Function evaluations: 988 Current VFE: 2.437174342957178 Energy of Supercell: -1070.0793811205926 Unrelaxed Cell Volume: 2944.9474345438884 Current Relaxed Cell Volume: 2938.6579854499328 Current Relaxation Volume: 6.289449093955682 Current Cell: [[ 1.43235172e+01 0.00000000e+00 0.00000000e+00] [ 4.85967856e-08 1.43235178e+01 0.00000000e+00] [-1.39096538e-07 7.41966013e-08 1.43235174e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:02 -1063.361889* 0.0155 FIRE: 1 15:58:02 -1063.361926* 0.0140 FIRE: 2 15:58:02 -1063.361985* 0.0112 FIRE: 3 15:58:02 -1063.362050* 0.0078 FIRE: 4 15:58:02 -1063.362109* 0.0074 FIRE: 5 15:58:02 -1063.362159* 0.0070 FIRE: 6 15:58:02 -1063.362194* 0.0045 FIRE: 7 15:58:02 -1063.362209* 0.0017 FIRE: 8 15:58:02 -1063.362200* 0.0041 FIRE: 9 15:58:02 -1063.362201* 0.0039 FIRE: 10 15:58:02 -1063.362203* 0.0035 FIRE: 11 15:58:02 -1063.362205* 0.0030 FIRE: 12 15:58:02 -1063.362207* 0.0023 FIRE: 13 15:58:02 -1063.362209* 0.0019 FIRE: 14 15:58:02 -1063.362211* 0.0019 FIRE: 15 15:58:02 -1063.362213* 0.0018 FIRE: 16 15:58:02 -1063.362214* 0.0016 FIRE: 17 15:58:02 -1063.362216* 0.0012 FIRE: 18 15:58:02 -1063.362217* 0.0007 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.436836 Iterations: 153 Function evaluations: 347 Current VFE: 2.436836070975687 Energy of Supercell: -1070.0793811205926 Unrelaxed Cell Volume: 2944.9474345438884 Current Relaxed Cell Volume: 2938.4472919776513 Current Relaxation Volume: 6.500142566237173 Current Cell: [[ 1.43231749e+01 0.00000000e+00 0.00000000e+00] [ 4.79342089e-08 1.43231751e+01 0.00000000e+00] [-1.42473165e-07 7.56637070e-08 1.43231753e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:03 -1063.362228* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.436836 Iterations: 121 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:04 -1063.362228* 0.0004 FIRE: 1 15:58:04 -1063.362228* 0.0003 FIRE: 2 15:58:04 -1063.362228* 0.0002 FIRE: 3 15:58:04 -1063.362228* 0.0002 FIRE: 4 15:58:04 -1063.362228* 0.0003 FIRE: 5 15:58:04 -1063.362228* 0.0003 FIRE: 6 15:58:04 -1063.362228* 0.0002 FIRE: 7 15:58:04 -1063.362228* 0.0002 FIRE: 8 15:58:04 -1063.362228* 0.0001 FIRE: 9 15:58:04 -1063.362228* 0.0000 FIRE: 10 15:58:04 -1063.362228* 0.0000 FIRE: 11 15:58:04 -1063.362228* 0.0000 FIRE: 12 15:58:04 -1063.362228* 0.0000 FIRE: 13 15:58:04 -1063.362228* 0.0000 FIRE: 14 15:58:04 -1063.362228* 0.0000 FIRE: 15 15:58:04 -1063.362228* 0.0000 FIRE: 16 15:58:04 -1063.362228* 0.0000 FIRE: 17 15:58:04 -1063.362228* 0.0000 FIRE: 18 15:58:04 -1063.362228* 0.0000 FIRE: 19 15:58:04 -1063.362228* 0.0000 FIRE: 20 15:58:04 -1063.362228* 0.0000 Optimization terminated successfully. Current function value: 2.436836 Iterations: 162 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.436835699500989 Vacancy Formation Energy (unrelaxed): 2.873836662784697 Unrelaxed Cell Volume: 2944.9474345438884 Relaxed Cell Volume: 2938.4472919776513 Relaxation Volume: 6.500142566237173 Relaxed Cell Vector: [14.323175928630052, 4.908654227801201e-08, 14.323176298466862, -1.417806704952868e-07, 7.590543638156742e-08, 14.323176685046585] Unrelaxed Cell Vector: [14.333728775382045, 0.0, 14.333728775382045, 0.0, 0.0, 14.333728775382045] Relaxed Cell: [[ 1.43231759e+01 0.00000000e+00 0.00000000e+00] [ 4.90865423e-08 1.43231763e+01 0.00000000e+00] [-1.41780670e-07 7.59054364e-08 1.43231767e+01]] Unrelaxed Cell: [[14.33372878 0. 0. ] [ 0. 14.33372878 0. ] [ 0. 0. 14.33372878]] Supercell Size: 6 Unrelaxed Cell: [[17.20047453 0. 0. ] [ 0. 17.20047453 0. ] [ 0. 0. 17.20047453]] Unrelaxed Cell Vector: [17.200474530458457, 0.0, 17.200474530458457, 0.0, 0.0, 17.200474530458457] Unrelaxed Cell Energy: -1849.097170576318 Energy of Unrelaxed Cell With Vacancy: -1849.097170576318 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:06 -1841.943016* 0.7755 FIRE: 1 15:58:06 -1841.991308* 0.6829 FIRE: 2 15:58:06 -1842.066221* 0.5294 FIRE: 3 15:58:06 -1842.143475* 0.3588 FIRE: 4 15:58:06 -1842.212574* 0.2766 FIRE: 5 15:58:06 -1842.272925* 0.2468 FIRE: 6 15:58:06 -1842.320041* 0.1596 FIRE: 7 15:58:06 -1842.343988* 0.0972 FIRE: 8 15:58:06 -1842.339712* 0.1316 FIRE: 9 15:58:06 -1842.341573* 0.1295 FIRE: 10 15:58:06 -1842.344997* 0.1253 FIRE: 11 15:58:06 -1842.349457* 0.1188 FIRE: 12 15:58:06 -1842.354315* 0.1095 FIRE: 13 15:58:06 -1842.358960* 0.0970 FIRE: 14 15:58:06 -1842.362933* 0.0808 FIRE: 15 15:58:06 -1842.365993* 0.0605 FIRE: 16 15:58:06 -1842.368263* 0.0339 FIRE: 17 15:58:06 -1842.369519* 0.0267 FIRE: 18 15:58:06 -1842.369635* 0.0329 FIRE: 19 15:58:06 -1842.369704* 0.0325 FIRE: 20 15:58:06 -1842.369837* 0.0318 FIRE: 21 15:58:06 -1842.370025* 0.0307 FIRE: 22 15:58:06 -1842.370256* 0.0293 FIRE: 23 15:58:06 -1842.370515* 0.0275 FIRE: 24 15:58:06 -1842.370786* 0.0253 FIRE: 25 15:58:06 -1842.371053* 0.0228 FIRE: 26 15:58:06 -1842.371325* 0.0195 FIRE: 27 15:58:06 -1842.371580* 0.0155 FIRE: 28 15:58:06 -1842.371789* 0.0105 FIRE: 29 15:58:06 -1842.371931* 0.0068 FIRE: 30 15:58:06 -1842.371997* 0.0098 FIRE: 31 15:58:06 -1842.372004* 0.0117 FIRE: 32 15:58:06 -1842.372011* 0.0116 FIRE: 33 15:58:06 -1842.372024* 0.0113 FIRE: 34 15:58:06 -1842.372043* 0.0108 FIRE: 35 15:58:06 -1842.372067* 0.0103 FIRE: 36 15:58:06 -1842.372095* 0.0096 FIRE: 37 15:58:06 -1842.372125* 0.0088 FIRE: 38 15:58:06 -1842.372156* 0.0079 FIRE: 39 15:58:06 -1842.372189* 0.0068 FIRE: 40 15:58:06 -1842.372223* 0.0056 FIRE: 41 15:58:06 -1842.372256* 0.0041 FIRE: 42 15:58:06 -1842.372284* 0.0033 FIRE: 43 15:58:06 -1842.372305* 0.0028 FIRE: 44 15:58:06 -1842.372320* 0.0036 FIRE: 45 15:58:06 -1842.372330* 0.0052 FIRE: 46 15:58:06 -1842.372340* 0.0064 FIRE: 47 15:58:06 -1842.372353* 0.0068 FIRE: 48 15:58:06 -1842.372370* 0.0063 FIRE: 49 15:58:06 -1842.372387* 0.0047 FIRE: 50 15:58:06 -1842.372394* 0.0018 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.438914 Iterations: 532 Function evaluations: 909 Current VFE: 2.438913573922264 Energy of Supercell: -1849.097170576318 Unrelaxed Cell Volume: 5088.869166891844 Current Relaxed Cell Volume: 5082.521458299062 Current Relaxation Volume: 6.347708592781601 Current Cell: [[1.71933199e+01 0.00000000e+00 0.00000000e+00] [6.06329377e-07 1.71933197e+01 0.00000000e+00] [7.53667089e-07 2.55868299e-07 1.71933197e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1842.377939* 0.0102 FIRE: 1 15:58:13 -1842.377953* 0.0090 FIRE: 2 15:58:13 -1842.377974* 0.0070 FIRE: 3 15:58:13 -1842.377996* 0.0045 FIRE: 4 15:58:13 -1842.378013* 0.0050 FIRE: 5 15:58:13 -1842.378026* 0.0043 FIRE: 6 15:58:13 -1842.378034* 0.0023 FIRE: 7 15:58:13 -1842.378035* 0.0014 FIRE: 8 15:58:13 -1842.378035* 0.0014 FIRE: 9 15:58:13 -1842.378036* 0.0013 FIRE: 10 15:58:13 -1842.378036* 0.0012 FIRE: 11 15:58:13 -1842.378037* 0.0011 FIRE: 12 15:58:13 -1842.378038* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.438814 Iterations: 156 Function evaluations: 353 Current VFE: 2.4388135302835963 Energy of Supercell: -1849.097170576318 Unrelaxed Cell Volume: 5088.869166891844 Current Relaxed Cell Volume: 5082.4096149550605 Current Relaxation Volume: 6.4595519367831 Current Cell: [[1.71931937e+01 0.00000000e+00 0.00000000e+00] [6.16346884e-07 1.71931937e+01 0.00000000e+00] [7.48736054e-07 2.61787908e-07 1.71931935e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:15 -1842.378040* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.438814 Iterations: 120 Function evaluations: 291 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:17 -1842.378040* 0.0008 FIRE: 1 15:58:17 -1842.378040* 0.0008 FIRE: 2 15:58:17 -1842.378040* 0.0006 FIRE: 3 15:58:17 -1842.378041* 0.0004 FIRE: 4 15:58:17 -1842.378041* 0.0003 FIRE: 5 15:58:17 -1842.378041* 0.0002 FIRE: 6 15:58:17 -1842.378041* 0.0003 FIRE: 7 15:58:17 -1842.378041* 0.0003 FIRE: 8 15:58:17 -1842.378041* 0.0003 FIRE: 9 15:58:17 -1842.378042* 0.0003 FIRE: 10 15:58:17 -1842.378042* 0.0002 FIRE: 11 15:58:17 -1842.378042* 0.0002 FIRE: 12 15:58:17 -1842.378042* 0.0002 FIRE: 13 15:58:17 -1842.378042* 0.0001 FIRE: 14 15:58:18 -1842.378042* 0.0001 FIRE: 15 15:58:18 -1842.378042* 0.0001 FIRE: 16 15:58:18 -1842.378042* 0.0001 FIRE: 17 15:58:18 -1842.378042* 0.0001 FIRE: 18 15:58:18 -1842.378042* 0.0001 FIRE: 19 15:58:18 -1842.378042* 0.0001 FIRE: 20 15:58:18 -1842.378042* 0.0001 Optimization terminated successfully. Current function value: 2.438811 Iterations: 202 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.438811350230935 Vacancy Formation Energy (unrelaxed): 2.873836662780377 Unrelaxed Cell Volume: 5088.869166891844 Relaxed Cell Volume: 5082.4096149550605 Relaxation Volume: 6.4595519367831 Relaxed Cell Vector: [17.19319656015643, 6.304128210200905e-07, 17.19319666041649, 7.429392919201669e-07, 2.6294757612269987e-07, 17.193196595389786] Unrelaxed Cell Vector: [17.200474530458457, 0.0, 17.200474530458457, 0.0, 0.0, 17.200474530458457] Relaxed Cell: [[1.71931966e+01 0.00000000e+00 0.00000000e+00] [6.30412821e-07 1.71931967e+01 0.00000000e+00] [7.42939292e-07 2.62947576e-07 1.71931966e+01]] Unrelaxed Cell: [[17.20047453 0. 0. ] [ 0. 17.20047453 0. ] [ 0. 0. 17.20047453]] Supercell Size: 7 Unrelaxed Cell: [[20.06722029 0. 0. ] [ 0. 20.06722029 0. ] [ 0. 0. 20.06722029]] Unrelaxed Cell Vector: [20.067220285534866, 0.0, 20.067220285534866, 0.0, 0.0, 20.067220285534866] Unrelaxed Cell Energy: -2936.2978217952905 Energy of Unrelaxed Cell With Vacancy: -2936.2978217952905 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:21 -2929.143668* 0.7755 FIRE: 1 15:58:21 -2929.191959* 0.6829 FIRE: 2 15:58:21 -2929.266872* 0.5294 FIRE: 3 15:58:21 -2929.344127* 0.3588 FIRE: 4 15:58:21 -2929.413226* 0.2766 FIRE: 5 15:58:21 -2929.473581* 0.2468 FIRE: 6 15:58:21 -2929.520701* 0.1596 FIRE: 7 15:58:21 -2929.544636* 0.0972 FIRE: 8 15:58:21 -2929.540288* 0.1315 FIRE: 9 15:58:21 -2929.542144* 0.1295 FIRE: 10 15:58:21 -2929.545562* 0.1253 FIRE: 11 15:58:21 -2929.550017* 0.1188 FIRE: 12 15:58:21 -2929.554877* 0.1095 FIRE: 13 15:58:21 -2929.559539* 0.0970 FIRE: 14 15:58:21 -2929.563549* 0.0809 FIRE: 15 15:58:21 -2929.566669* 0.0607 FIRE: 16 15:58:21 -2929.569028* 0.0342 FIRE: 17 15:58:21 -2929.570391* 0.0271 FIRE: 18 15:58:21 -2929.570601* 0.0326 FIRE: 19 15:58:21 -2929.570668* 0.0322 FIRE: 20 15:58:21 -2929.570797* 0.0315 FIRE: 21 15:58:21 -2929.570980* 0.0305 FIRE: 22 15:58:21 -2929.571207* 0.0291 FIRE: 23 15:58:21 -2929.571462* 0.0273 FIRE: 24 15:58:21 -2929.571732* 0.0252 FIRE: 25 15:58:21 -2929.572002* 0.0228 FIRE: 26 15:58:21 -2929.572284* 0.0197 FIRE: 27 15:58:21 -2929.572560* 0.0158 FIRE: 28 15:58:21 -2929.572807* 0.0110 FIRE: 29 15:58:21 -2929.573006* 0.0067 FIRE: 30 15:58:21 -2929.573150* 0.0098 FIRE: 31 15:58:21 -2929.573249* 0.0119 FIRE: 32 15:58:21 -2929.573331* 0.0126 FIRE: 33 15:58:21 -2929.573428* 0.0152 FIRE: 34 15:58:21 -2929.573562* 0.0156 FIRE: 35 15:58:21 -2929.573730* 0.0126 FIRE: 36 15:58:21 -2929.573879* 0.0062 FIRE: 37 15:58:21 -2929.573922* 0.0030 FIRE: 38 15:58:21 -2929.573928* 0.0029 FIRE: 39 15:58:21 -2929.573938* 0.0027 FIRE: 40 15:58:21 -2929.573952* 0.0025 FIRE: 41 15:58:21 -2929.573967* 0.0021 FIRE: 42 15:58:21 -2929.573980* 0.0018 FIRE: 43 15:58:21 -2929.573991* 0.0016 FIRE: 44 15:58:21 -2929.573999* 0.0014 FIRE: 45 15:58:21 -2929.574003* 0.0013 FIRE: 46 15:58:21 -2929.574005* 0.0016 FIRE: 47 15:58:21 -2929.574005* 0.0016 FIRE: 48 15:58:21 -2929.574006* 0.0015 FIRE: 49 15:58:21 -2929.574007* 0.0015 FIRE: 50 15:58:21 -2929.574008* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.439980 Iterations: 377 Function evaluations: 692 Current VFE: 2.4399797676646813 Energy of Supercell: -2936.2978217952905 Unrelaxed Cell Volume: 8080.935760388438 Current Relaxed Cell Volume: 8074.572223424792 Current Relaxation Volume: 6.363536963645856 Current Cell: [[2.00619508e+01 0.00000000e+00 0.00000000e+00] [4.53243458e-05 2.00619515e+01 0.00000000e+00] [5.50670652e-05 4.43563894e-05 2.00619520e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:27 -2929.577525* 0.0043 FIRE: 1 15:58:27 -2929.577530* 0.0039 FIRE: 2 15:58:27 -2929.577540* 0.0033 FIRE: 3 15:58:27 -2929.577550* 0.0027 FIRE: 4 15:58:27 -2929.577558* 0.0029 FIRE: 5 15:58:27 -2929.577564* 0.0025 FIRE: 6 15:58:27 -2929.577567* 0.0014 FIRE: 7 15:58:27 -2929.577568* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.439936 Iterations: 275 Function evaluations: 523 Current VFE: 2.4399362631597796 Energy of Supercell: -2936.2978217952905 Unrelaxed Cell Volume: 8080.935760388438 Current Relaxed Cell Volume: 8074.500888346751 Current Relaxation Volume: 6.434872041687413 Current Cell: [[2.00618916e+01 0.00000000e+00 0.00000000e+00] [4.85494439e-05 2.00618925e+01 0.00000000e+00] [3.65695900e-05 5.54268954e-05 2.00618929e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:32 -2929.577568* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.439936 Iterations: 238 Function evaluations: 454 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:36 -2929.577568* 0.0009 FIRE: 1 15:58:36 -2929.577569* 0.0008 FIRE: 2 15:58:36 -2929.577569* 0.0006 FIRE: 3 15:58:36 -2929.577570* 0.0003 FIRE: 4 15:58:36 -2929.577570* 0.0003 FIRE: 5 15:58:36 -2929.577570* 0.0003 FIRE: 6 15:58:36 -2929.577570* 0.0003 FIRE: 7 15:58:36 -2929.577570* 0.0003 FIRE: 8 15:58:36 -2929.577570* 0.0002 FIRE: 9 15:58:36 -2929.577570* 0.0002 FIRE: 10 15:58:36 -2929.577570* 0.0002 FIRE: 11 15:58:36 -2929.577570* 0.0002 FIRE: 12 15:58:36 -2929.577570* 0.0001 FIRE: 13 15:58:36 -2929.577570* 0.0001 FIRE: 14 15:58:36 -2929.577570* 0.0001 FIRE: 15 15:58:36 -2929.577570* 0.0001 FIRE: 16 15:58:36 -2929.577570* 0.0001 FIRE: 17 15:58:36 -2929.577570* 0.0001 FIRE: 18 15:58:36 -2929.577570* 0.0001 FIRE: 19 15:58:36 -2929.577570* 0.0001 FIRE: 20 15:58:36 -2929.577570* 0.0001 Optimization terminated successfully. Current function value: 2.439934 Iterations: 322 Function evaluations: 647 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.439934003808048 Vacancy Formation Energy (unrelaxed): 2.8738366627871983 Unrelaxed Cell Volume: 8080.935760388438 Relaxed Cell Volume: 8074.500888346751 Relaxation Volume: 6.434872041687413 Relaxed Cell Vector: [20.061897380617815, -7.36651932982387e-07, 20.061897789134775, 3.7451038513064716e-07, 5.677862493179007e-07, 20.061897104383327] Unrelaxed Cell Vector: [20.067220285534866, 0.0, 20.067220285534866, 0.0, 0.0, 20.067220285534866] Relaxed Cell: [[ 2.00618974e+01 0.00000000e+00 0.00000000e+00] [-7.36651933e-07 2.00618978e+01 0.00000000e+00] [ 3.74510385e-07 5.67786249e-07 2.00618971e+01]] Unrelaxed Cell: [[20.06722029 0. 0. ] [ 0. 20.06722029 0. ] [ 0. 0. 20.06722029]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.873836662784697, 2.873836662780377, 2.8738366627871983] Formation Energy By Size: [2.436835699500989, 2.438811350230935, 2.439934003808048] Relaxation Volume By Size: [6.500142566237173, 6.4595519367831, 6.434872041687413] [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: [2.87383666 2.87383666] Fitting Results: (array([2.87383666e+00, 1.28202363e-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: [2.4368357 2.43881135] Fitting Results: (array([ 2.44152516, -0.58618208]), 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: [6.50014257 6.45955194] Fitting Results: (array([ 6.40379558, 12.04337357]), 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: [2.87383666 2.87383666] Fitting Results: (array([ 2.87383666e+00, -3.97959766e-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: [2.43881135 2.439934 ] Fitting Results: (array([ 2.4418434 , -0.65492251]), 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: [6.45955194 6.43487204] Fitting Results: (array([ 6.39289679, 14.39751235]), 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: [2.87383666 2.87383666 2.87383666] Fitting Results: (array([ 2.87383666e+00, -2.45380546e-10]), array([2.30096822e-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: [2.4368357 2.43881135 2.439934 ] Fitting Results: (array([ 2.44166782, -0.60613495]), array([3.92826807e-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: [6.50014257 6.45955194 6.43487204] Fitting Results: (array([ 6.39890968, 12.72669529]), array([4.60724028e-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: [2.87383666 2.87383666 2.87383666] Fitting Results: (array([ 2.87383666e+00, -3.21953996e-08, 1.36203374e-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: [2.4368357 2.43881135 2.439934 ] Fitting Results: (array([ 2.44217704, -1.0235964 , 1.77964392]), 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: [6.50014257 6.45955194 6.43487204] Fitting Results: (array([ 6.38147064, 27.02340969, -60.94709179]), 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: [2.87383666 2.87383666 2.87383666] Fitting Results: (array([ 2.87383666e+00, -1.68507116e-08, 3.19295631e-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: [2.4368357 2.43881135 2.439934 ] Fitting Results: (array([ 2.44208549, -0.82310151, 4.17194163]), 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: [6.50014257 6.45955194 6.43487204] Fitting Results: (array([ 6.38460594, 20.15710324, -142.8756095 ]), 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: [2.87383666 2.87383666 2.87383666] Fitting Results: (array([ 2.87383666e+00, -1.17861881e-08, 1.03470031e-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: [2.4368357 2.43881135 2.439934 ] Fitting Results: (array([ 2.44202588, -0.75692805, 13.519475 ]), 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: [6.50014257 6.45955194 6.43487204] Fitting Results: (array([ 6.38664748, 17.8908747 , -462.99862296]), 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: [[2.8738366627744423, 2.8738366627988006], [2.873836662785363], [2.8738366628243344], [2.873836662817328], [2.8738366628127663]] Formation Energy Fits By Size: [[2.4415251561786646, 2.4418433988683352], [2.4416678236036846], [2.4421770403978287], [2.442085490219408], [2.442025877474799]] Relaxation Volume Fits By Size: [[6.4037955776428905, 6.392896787036482], [6.398909676278562], [6.381470635594279], [6.384605935341835], [6.386647480496113]] [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" 2.8738366627988006 "source-unit" "eV" "source-std-uncert-value" 2.2593517316260127e-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" 2.8667457550764093 "source-unit" "angstrom" } "host-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "host-c" { "source-value" 2.8667457550764093 "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" 4.28031752448238 "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" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8667457550764093 "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" 2.4418433988683352 "source-unit" "eV" "source-std-uncert-value" 0.00033364917933807617 } "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" 2.8667457550764093 "source-unit" "angstrom" } "host-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "host-c" { "source-value" 2.8667457550764093 "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" 4.28031752448238 "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" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8667457550764093 "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" 6.392896787036482 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01296944573226021 } "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" 2.8667457550764093 "source-unit" "angstrom" } "host-b" { "source-value" 2.8667457550764093 "source-unit" "angstrom" } "host-c" { "source-value" 2.8667457550764093 "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" ] } } ]