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: Nb bcc EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 [3.302373677492142] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.51186839 0. 0. ] [ 0. 16.51186839 0. ] [ 0. 0. 16.51186839]] Unrelaxed Cell Vector: [16.511868387460712, 0.0, 16.511868387460712, 0.0, 0.0, 16.511868387460712] Unrelaxed Cell Energy: -1836.7181267217368 Energy of Unrelaxed Cell With Vacancy: -1836.7181267217368 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:05 -1826.474458* 0.4711 FIRE: 1 19:10:05 -1826.494761* 0.4439 FIRE: 2 19:10:05 -1826.530944* 0.3916 FIRE: 3 19:10:05 -1826.575406* 0.3180 FIRE: 4 19:10:05 -1826.619374* 0.2278 FIRE: 5 19:10:05 -1826.655078* 0.1392 FIRE: 6 19:10:05 -1826.677752* 0.1071 FIRE: 7 19:10:05 -1826.687019* 0.0897 FIRE: 8 19:10:05 -1826.685686* 0.1311 FIRE: 9 19:10:05 -1826.686424* 0.1276 FIRE: 10 19:10:05 -1826.687826* 0.1208 FIRE: 11 19:10:05 -1826.689745* 0.1109 FIRE: 12 19:10:05 -1826.691986* 0.0980 FIRE: 13 19:10:05 -1826.694324* 0.0827 FIRE: 14 19:10:05 -1826.696527* 0.0654 FIRE: 15 19:10:05 -1826.698390* 0.0466 FIRE: 16 19:10:05 -1826.699859* 0.0250 FIRE: 17 19:10:05 -1826.700640* 0.0125 FIRE: 18 19:10:05 -1826.700581* 0.0213 FIRE: 19 19:10:05 -1826.700598* 0.0210 FIRE: 20 19:10:05 -1826.700630* 0.0204 FIRE: 21 19:10:05 -1826.700677* 0.0196 FIRE: 22 19:10:05 -1826.700736* 0.0184 FIRE: 23 19:10:05 -1826.700804* 0.0170 FIRE: 24 19:10:05 -1826.700876* 0.0153 FIRE: 25 19:10:05 -1826.700950* 0.0134 FIRE: 26 19:10:05 -1826.701028* 0.0112 FIRE: 27 19:10:05 -1826.701105* 0.0085 FIRE: 28 19:10:05 -1826.701173* 0.0053 FIRE: 29 19:10:05 -1826.701219* 0.0027 FIRE: 30 19:10:05 -1826.701235* 0.0034 FIRE: 31 19:10:05 -1826.701236* 0.0034 FIRE: 32 19:10:05 -1826.701236* 0.0034 FIRE: 33 19:10:05 -1826.701237* 0.0033 FIRE: 34 19:10:05 -1826.701239* 0.0032 FIRE: 35 19:10:05 -1826.701240* 0.0031 FIRE: 36 19:10:05 -1826.701242* 0.0030 FIRE: 37 19:10:05 -1826.701243* 0.0028 FIRE: 38 19:10:05 -1826.701246* 0.0026 FIRE: 39 19:10:05 -1826.701248* 0.0024 FIRE: 40 19:10:05 -1826.701251* 0.0021 FIRE: 41 19:10:05 -1826.701254* 0.0018 FIRE: 42 19:10:05 -1826.701257* 0.0014 FIRE: 43 19:10:05 -1826.701259* 0.0010 FIRE: 44 19:10:05 -1826.701262* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669133 Iterations: 432 Function evaluations: 756 Current VFE: 2.66913296945836 Energy of Supercell: -1836.7181267217368 Unrelaxed Cell Volume: 4501.825479632033 Current Relaxed Cell Volume: 4499.092030710895 Current Relaxation Volume: 2.733448921138006 Current Cell: [[ 1.65085259e+01 0.00000000e+00 0.00000000e+00] [-3.20576344e-06 1.65085243e+01 0.00000000e+00] [ 3.72352894e-06 2.61552126e-06 1.65085272e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:21 -1826.702121* 0.0022 FIRE: 1 19:10:21 -1826.702123* 0.0020 FIRE: 2 19:10:21 -1826.702125* 0.0017 FIRE: 3 19:10:21 -1826.702128* 0.0013 FIRE: 4 19:10:21 -1826.702131* 0.0011 FIRE: 5 19:10:21 -1826.702134* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669120 Iterations: 137 Function evaluations: 322 Current VFE: 2.669120326922666 Energy of Supercell: -1836.7181267217368 Unrelaxed Cell Volume: 4501.825479632033 Current Relaxed Cell Volume: 4499.078964328251 Current Relaxation Volume: 2.7465153037828713 Current Cell: [[ 1.65085103e+01 0.00000000e+00 0.00000000e+00] [-3.28362129e-06 1.65085100e+01 0.00000000e+00] [ 3.83526283e-06 2.62689563e-06 1.65085092e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:29 -1826.702134* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669120 Iterations: 108 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:33 -1826.702134* 0.0010 FIRE: 1 19:10:33 -1826.702134* 0.0009 FIRE: 2 19:10:33 -1826.702135* 0.0009 FIRE: 3 19:10:33 -1826.702135* 0.0007 FIRE: 4 19:10:33 -1826.702136* 0.0006 FIRE: 5 19:10:33 -1826.702137* 0.0005 FIRE: 6 19:10:33 -1826.702138* 0.0003 FIRE: 7 19:10:33 -1826.702138* 0.0002 FIRE: 8 19:10:33 -1826.702138* 0.0001 FIRE: 9 19:10:33 -1826.702138* 0.0001 FIRE: 10 19:10:33 -1826.702138* 0.0001 FIRE: 11 19:10:33 -1826.702138* 0.0001 FIRE: 12 19:10:33 -1826.702138* 0.0001 FIRE: 13 19:10:33 -1826.702138* 0.0001 FIRE: 14 19:10:33 -1826.702138* 0.0001 FIRE: 15 19:10:33 -1826.702138* 0.0001 FIRE: 16 19:10:33 -1826.702138* 0.0001 FIRE: 17 19:10:33 -1826.702138* 0.0001 FIRE: 18 19:10:33 -1826.702138* 0.0001 FIRE: 19 19:10:33 -1826.702138* 0.0001 FIRE: 20 19:10:33 -1826.702139* 0.0000 Optimization terminated successfully. Current function value: 2.669116 Iterations: 186 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.669115702115505 Vacancy Formation Energy (unrelaxed): 2.896796695727062 Unrelaxed Cell Volume: 4501.825479632033 Relaxed Cell Volume: 4499.078964328251 Relaxation Volume: 2.7465153037828713 Relaxed Cell Vector: [16.508497287143783, -3.373594599927004e-06, 16.50849821404345, 3.81495164069107e-06, 2.617786502004679e-06, 16.50849801651061] Unrelaxed Cell Vector: [16.511868387460712, 0.0, 16.511868387460712, 0.0, 0.0, 16.511868387460712] Relaxed Cell: [[ 1.65084973e+01 0.00000000e+00 0.00000000e+00] [-3.37359460e-06 1.65084982e+01 0.00000000e+00] [ 3.81495164e-06 2.61778650e-06 1.65084980e+01]] Unrelaxed Cell: [[16.51186839 0. 0. ] [ 0. 16.51186839 0. ] [ 0. 0. 16.51186839]] Supercell Size: 6 Unrelaxed Cell: [[19.81424206 0. 0. ] [ 0. 19.81424206 0. ] [ 0. 0. 19.81424206]] Unrelaxed Cell Vector: [19.814242064952854, 0.0, 19.814242064952854, 0.0, 0.0, 19.814242064952854] Unrelaxed Cell Energy: -3173.848922975329 Energy of Unrelaxed Cell With Vacancy: -3173.848922975329 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:40 -3163.605254* 0.4711 FIRE: 1 19:10:40 -3163.625557* 0.4439 FIRE: 2 19:10:40 -3163.661740* 0.3916 FIRE: 3 19:10:40 -3163.706203* 0.3180 FIRE: 4 19:10:40 -3163.750171* 0.2278 FIRE: 5 19:10:40 -3163.785875* 0.1392 FIRE: 6 19:10:40 -3163.808548* 0.1070 FIRE: 7 19:10:40 -3163.817809* 0.0897 FIRE: 8 19:10:40 -3163.816469* 0.1311 FIRE: 9 19:10:40 -3163.817209* 0.1276 FIRE: 10 19:10:40 -3163.818612* 0.1208 FIRE: 11 19:10:40 -3163.820534* 0.1108 FIRE: 12 19:10:40 -3163.822779* 0.0980 FIRE: 13 19:10:40 -3163.825122* 0.0827 FIRE: 14 19:10:40 -3163.827333* 0.0654 FIRE: 15 19:10:40 -3163.829206* 0.0466 FIRE: 16 19:10:40 -3163.830690* 0.0249 FIRE: 17 19:10:40 -3163.831493* 0.0131 FIRE: 18 19:10:40 -3163.831465* 0.0214 FIRE: 19 19:10:40 -3163.831482* 0.0211 FIRE: 20 19:10:40 -3163.831516* 0.0205 FIRE: 21 19:10:40 -3163.831565* 0.0196 FIRE: 22 19:10:40 -3163.831626* 0.0185 FIRE: 23 19:10:40 -3163.831696* 0.0170 FIRE: 24 19:10:40 -3163.831771* 0.0154 FIRE: 25 19:10:40 -3163.831849* 0.0135 FIRE: 26 19:10:40 -3163.831932* 0.0113 FIRE: 27 19:10:40 -3163.832014* 0.0086 FIRE: 28 19:10:40 -3163.832089* 0.0054 FIRE: 29 19:10:40 -3163.832146* 0.0035 FIRE: 30 19:10:40 -3163.832175* 0.0037 FIRE: 31 19:10:40 -3163.832176* 0.0062 FIRE: 32 19:10:40 -3163.832177* 0.0061 FIRE: 33 19:10:40 -3163.832179* 0.0060 FIRE: 34 19:10:40 -3163.832182* 0.0058 FIRE: 35 19:10:40 -3163.832186* 0.0056 FIRE: 36 19:10:40 -3163.832191* 0.0054 FIRE: 37 19:10:40 -3163.832196* 0.0050 FIRE: 38 19:10:40 -3163.832202* 0.0047 FIRE: 39 19:10:40 -3163.832208* 0.0042 FIRE: 40 19:10:40 -3163.832216* 0.0037 FIRE: 41 19:10:40 -3163.832223* 0.0031 FIRE: 42 19:10:40 -3163.832230* 0.0023 FIRE: 43 19:10:40 -3163.832237* 0.0015 FIRE: 44 19:10:40 -3163.832242* 0.0016 FIRE: 45 19:10:40 -3163.832247* 0.0016 FIRE: 46 19:10:40 -3163.832250* 0.0023 FIRE: 47 19:10:40 -3163.832253* 0.0027 FIRE: 48 19:10:40 -3163.832257* 0.0028 FIRE: 49 19:10:40 -3163.832261* 0.0024 FIRE: 50 19:10:40 -3163.832264* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669285 Iterations: 213 Function evaluations: 437 Current VFE: 2.6692845419097466 Energy of Supercell: -3173.848922975329 Unrelaxed Cell Volume: 7779.15442880416 Current Relaxed Cell Volume: 7776.419550471793 Current Relaxation Volume: 2.7348783323668613 Current Cell: [[1.98119192e+01 0.00000000e+00 0.00000000e+00] [2.48489549e-05 1.98119210e+01 0.00000000e+00] [8.85228905e-05 3.06211948e-05 1.98119191e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:46 -3163.832766* 0.0026 FIRE: 1 19:10:46 -3163.832767* 0.0024 FIRE: 2 19:10:46 -3163.832768* 0.0020 FIRE: 3 19:10:46 -3163.832769* 0.0014 FIRE: 4 19:10:46 -3163.832770* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669280 Iterations: 258 Function evaluations: 497 Current VFE: 2.6692801692624926 Energy of Supercell: -3173.848922975329 Unrelaxed Cell Volume: 7779.15442880416 Current Relaxed Cell Volume: 7776.414387020688 Current Relaxation Volume: 2.740041783471497 Current Cell: [[ 1.98119167e+01 0.00000000e+00 0.00000000e+00] [ 1.31711596e-05 1.98119165e+01 0.00000000e+00] [-1.32575050e-06 -5.77123282e-06 1.98119131e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:52 -3163.832770* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669280 Iterations: 161 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:56 -3163.832770* 0.0007 FIRE: 1 19:10:56 -3163.832770* 0.0007 FIRE: 2 19:10:56 -3163.832770* 0.0006 FIRE: 3 19:10:56 -3163.832771* 0.0005 FIRE: 4 19:10:56 -3163.832771* 0.0003 FIRE: 5 19:10:56 -3163.832771* 0.0002 FIRE: 6 19:10:56 -3163.832771* 0.0001 FIRE: 7 19:10:56 -3163.832771* 0.0001 FIRE: 8 19:10:56 -3163.832771* 0.0002 FIRE: 9 19:10:56 -3163.832771* 0.0002 FIRE: 10 19:10:56 -3163.832771* 0.0002 FIRE: 11 19:10:56 -3163.832771* 0.0002 FIRE: 12 19:10:56 -3163.832771* 0.0002 FIRE: 13 19:10:56 -3163.832771* 0.0001 FIRE: 14 19:10:56 -3163.832771* 0.0001 FIRE: 15 19:10:56 -3163.832771* 0.0001 FIRE: 16 19:10:56 -3163.832771* 0.0001 FIRE: 17 19:10:56 -3163.832771* 0.0000 FIRE: 18 19:10:56 -3163.832771* 0.0000 FIRE: 19 19:10:56 -3163.832771* 0.0000 FIRE: 20 19:10:56 -3163.832771* 0.0000 Optimization terminated successfully. Current function value: 2.669279 Iterations: 210 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.669279357083724 Vacancy Formation Energy (unrelaxed): 2.8967966957529825 Unrelaxed Cell Volume: 7779.15442880416 Relaxed Cell Volume: 7776.414387020688 Relaxation Volume: 2.740041783471497 Relaxed Cell Vector: [19.811911875884896, 1.113413431199852e-05, 19.811912874832434, -1.3944603741949844e-06, -6.1756387958367246e-06, 19.811910902712405] Unrelaxed Cell Vector: [19.814242064952854, 0.0, 19.814242064952854, 0.0, 0.0, 19.814242064952854] Relaxed Cell: [[ 1.98119119e+01 0.00000000e+00 0.00000000e+00] [ 1.11341343e-05 1.98119129e+01 0.00000000e+00] [-1.39446037e-06 -6.17563880e-06 1.98119109e+01]] Unrelaxed Cell: [[19.81424206 0. 0. ] [ 0. 19.81424206 0. ] [ 0. 0. 19.81424206]] Supercell Size: 7 Unrelaxed Cell: [[23.11661574 0. 0. ] [ 0. 23.11661574 0. ] [ 0. 0. 23.11661574]] Unrelaxed Cell Vector: [23.116615742444996, 0.0, 23.116615742444996, 0.0, 0.0, 23.116615742444996] Unrelaxed Cell Energy: -5039.954539727182 Energy of Unrelaxed Cell With Vacancy: -5039.954539727182 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:08 -5029.710871* 0.4711 FIRE: 1 19:11:08 -5029.731174* 0.4439 FIRE: 2 19:11:08 -5029.767357* 0.3916 FIRE: 3 19:11:08 -5029.811820* 0.3180 FIRE: 4 19:11:08 -5029.855788* 0.2278 FIRE: 5 19:11:08 -5029.891492* 0.1392 FIRE: 6 19:11:08 -5029.914165* 0.1070 FIRE: 7 19:11:08 -5029.923428* 0.0897 FIRE: 8 19:11:08 -5029.922090* 0.1311 FIRE: 9 19:11:08 -5029.922830* 0.1276 FIRE: 10 19:11:08 -5029.924233* 0.1208 FIRE: 11 19:11:08 -5029.926156* 0.1108 FIRE: 12 19:11:08 -5029.928402* 0.0980 FIRE: 13 19:11:08 -5029.930747* 0.0827 FIRE: 14 19:11:08 -5029.932960* 0.0654 FIRE: 15 19:11:08 -5029.934835* 0.0466 FIRE: 16 19:11:08 -5029.936323* 0.0249 FIRE: 17 19:11:08 -5029.937132* 0.0132 FIRE: 18 19:11:08 -5029.937114* 0.0214 FIRE: 19 19:11:08 -5029.937132* 0.0211 FIRE: 20 19:11:08 -5029.937166* 0.0205 FIRE: 21 19:11:08 -5029.937215* 0.0196 FIRE: 22 19:11:08 -5029.937277* 0.0185 FIRE: 23 19:11:08 -5029.937348* 0.0171 FIRE: 24 19:11:08 -5029.937425* 0.0154 FIRE: 25 19:11:08 -5029.937504* 0.0136 FIRE: 26 19:11:08 -5029.937588* 0.0113 FIRE: 27 19:11:08 -5029.937674* 0.0086 FIRE: 28 19:11:08 -5029.937751* 0.0055 FIRE: 29 19:11:08 -5029.937812* 0.0037 FIRE: 30 19:11:08 -5029.937847* 0.0038 FIRE: 31 19:11:08 -5029.937854* 0.0063 FIRE: 32 19:11:09 -5029.937856* 0.0062 FIRE: 33 19:11:09 -5029.937858* 0.0061 FIRE: 34 19:11:09 -5029.937862* 0.0059 FIRE: 35 19:11:09 -5029.937866* 0.0057 FIRE: 36 19:11:09 -5029.937872* 0.0054 FIRE: 37 19:11:09 -5029.937878* 0.0051 FIRE: 38 19:11:09 -5029.937885* 0.0048 FIRE: 39 19:11:09 -5029.937892* 0.0043 FIRE: 40 19:11:09 -5029.937901* 0.0038 FIRE: 41 19:11:09 -5029.937910* 0.0032 FIRE: 42 19:11:09 -5029.937920* 0.0025 FIRE: 43 19:11:09 -5029.937930* 0.0017 FIRE: 44 19:11:09 -5029.937939* 0.0018 FIRE: 45 19:11:09 -5029.937947* 0.0018 FIRE: 46 19:11:09 -5029.937956* 0.0023 FIRE: 47 19:11:09 -5029.937964* 0.0027 FIRE: 48 19:11:09 -5029.937973* 0.0028 FIRE: 49 19:11:09 -5029.937983* 0.0024 FIRE: 50 19:11:09 -5029.937991* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669361 Iterations: 304 Function evaluations: 583 Current VFE: 2.669360586397488 Energy of Supercell: -5039.954539727182 Unrelaxed Cell Volume: 12353.00911611031 Current Relaxed Cell Volume: 12350.282037535464 Current Relaxation Volume: 2.7270785748460185 Current Cell: [[2.31149162e+01 0.00000000e+00 0.00000000e+00] [1.12075910e-05 2.31149135e+01 0.00000000e+00] [1.93115017e-05 5.22724031e-06 2.31149138e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:32 -5029.938307* 0.0022 FIRE: 1 19:11:32 -5029.938307* 0.0020 FIRE: 2 19:11:32 -5029.938308* 0.0017 FIRE: 3 19:11:32 -5029.938310* 0.0012 FIRE: 4 19:11:32 -5029.938311* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669357 Iterations: 138 Function evaluations: 327 Current VFE: 2.669356572684592 Energy of Supercell: -5039.954539727182 Unrelaxed Cell Volume: 12353.00911611031 Current Relaxed Cell Volume: 12350.277984126851 Current Relaxation Volume: 2.7311319834589085 Current Cell: [[2.31149116e+01 0.00000000e+00 0.00000000e+00] [1.12474318e-05 2.31149107e+01 0.00000000e+00] [1.89245758e-05 5.40253520e-06 2.31149137e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:47 -5029.938311* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.669357 Iterations: 143 Function evaluations: 329 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:00 -5029.938311* 0.0007 FIRE: 1 19:12:00 -5029.938311* 0.0006 FIRE: 2 19:12:00 -5029.938311* 0.0005 FIRE: 3 19:12:00 -5029.938311* 0.0004 FIRE: 4 19:12:00 -5029.938312* 0.0003 FIRE: 5 19:12:00 -5029.938312* 0.0002 FIRE: 6 19:12:00 -5029.938312* 0.0002 FIRE: 7 19:12:00 -5029.938313* 0.0002 FIRE: 8 19:12:00 -5029.938313* 0.0001 FIRE: 9 19:12:00 -5029.938313* 0.0002 FIRE: 10 19:12:00 -5029.938313* 0.0001 FIRE: 11 19:12:00 -5029.938313* 0.0001 FIRE: 12 19:12:00 -5029.938313* 0.0001 FIRE: 13 19:12:00 -5029.938313* 0.0001 FIRE: 14 19:12:00 -5029.938313* 0.0001 FIRE: 15 19:12:00 -5029.938313* 0.0001 FIRE: 16 19:12:00 -5029.938313* 0.0001 FIRE: 17 19:12:01 -5029.938313* 0.0001 FIRE: 18 19:12:01 -5029.938313* 0.0001 FIRE: 19 19:12:01 -5029.938313* 0.0001 FIRE: 20 19:12:01 -5029.938313* 0.0000 Optimization terminated successfully. Current function value: 2.669354 Iterations: 170 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6693538128211003 Vacancy Formation Energy (unrelaxed): 2.8967966957388853 Unrelaxed Cell Volume: 12353.00911611031 Relaxed Cell Volume: 12350.277984126851 Relaxation Volume: 2.7311319834589085 Relaxed Cell Vector: [23.114908796905357, 1.147715801185791e-05, 23.11490610698764, 1.8136383201190476e-05, 5.599074002174096e-06, 23.11490815215815] Unrelaxed Cell Vector: [23.116615742444996, 0.0, 23.116615742444996, 0.0, 0.0, 23.116615742444996] Relaxed Cell: [[2.31149088e+01 0.00000000e+00 0.00000000e+00] [1.14771580e-05 2.31149061e+01 0.00000000e+00] [1.81363832e-05 5.59907400e-06 2.31149082e+01]] Unrelaxed Cell: [[23.11661574 0. 0. ] [ 0. 23.11661574 0. ] [ 0. 0. 23.11661574]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.896796695727062, 2.8967966957529825, 2.8967966957388853] Formation Energy By Size: [2.669115702115505, 2.669279357083724, 2.6693538128211003] Relaxation Volume By Size: [2.7465153037828713, 2.740041783471497, 2.7311319834589085] [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: [2.8967967 2.8967967] Fitting Results: (array([ 2.89679670e+00, -7.69083738e-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: [2.6691157 2.66927936] Fitting Results: (array([ 2.66950416, -0.04855697]), 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: [2.7465153 2.74004178] Fitting Results: (array([2.73114959, 1.92071482]), 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: [2.8967967 2.8967967] Fitting Results: (array([2.89679670e+00, 8.22372024e-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: [2.66927936 2.66935381] Fitting Results: (array([ 2.66948045, -0.04343525]), 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: [2.74004178 2.73113198] Fitting Results: (array([2.71597831, 5.19771073]), 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: [2.8967967 2.8967967 2.8967967] Fitting Results: (array([ 2.89679670e+00, -3.07144333e-09]), array([2.10561671e-22]), 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: [2.6691157 2.66927936 2.66935381] Fitting Results: (array([ 2.66949353, -0.04707032]), array([2.18076202e-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: [2.7465153 2.74004178 2.73113198] Fitting Results: (array([2.72434834, 2.87190874]), array([8.92747295e-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: [2.8967967 2.8967967 2.8967967] Fitting Results: (array([ 2.89679670e+00, 9.35793602e-08, -4.12023716e-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: [2.6691157 2.66927936 2.66935381] Fitting Results: (array([ 2.66945559, -0.01596605, -0.13259791]), 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: [2.7465153 2.74004178 2.73113198] Fitting Results: (array([ 2.70007294, 22.7731462 , -84.83925138]), 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: [2.8967967 2.8967967 2.8967967] Fitting Results: (array([ 2.89679670e+00, 4.71607204e-08, -9.65889230e-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: [2.6691157 2.66927936 2.66935381] Fitting Results: (array([ 2.66946241, -0.03090455, -0.31084351]), 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: [2.7465153 2.74004178 2.73113198] Fitting Results: (array([ 2.70443732, 13.21514628, -198.88495732]), 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: [2.8967967 2.8967967 2.8967967] Fitting Results: (array([ 2.89679670e+00, 3.18402207e-08, -3.13003308e-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: [2.6691157 2.66927936 2.66935381] Fitting Results: (array([ 2.66946685, -0.03583501, -1.0073106 ]), 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: [2.7465153 2.74004178 2.73113198] Fitting Results: (array([ 2.70727918, 10.0605227 , -644.50091721]), 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: [[2.8967966957885873, 2.89679669571491], [2.8967966957555586], [2.8967966956376636], [2.89679669565886], [2.8967966956726627]] Formation Energy Fits By Size: [[2.6695041578642438, 2.6694804462012067], [2.6694935279832817], [2.669455587199631], [2.669462408430888], [2.6694668500641416]] Relaxation Volume Fits By Size: [[2.731149585241588, 2.715978307846947], [2.724348338424578], [2.7000729363848213], [2.7044373199116998], [2.7072791809004793]] [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" 2.89679669571491 "source-unit" "eV" "source-std-uncert-value" 2.7598634926003818e-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" 3.302373677492142 "source-unit" "angstrom" } "host-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "host-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.346872506886822 "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" 3.302373677492142 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } } { "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" 2.6694804462012067 "source-unit" "eV" "source-std-uncert-value" 2.5011733363406367e-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" 3.302373677492142 "source-unit" "angstrom" } "host-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "host-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.346872506886822 "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" 3.302373677492142 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.715978307846947 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017341420866148816 } "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" 3.302373677492142 "source-unit" "angstrom" } "host-b" { "source-value" 3.302373677492142 "source-unit" "angstrom" } "host-c" { "source-value" 3.302373677492142 "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" [ "Nb" ] } } ]