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 Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 [2.860195450484753] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.30097725 0. 0. ] [ 0. 14.30097725 0. ] [ 0. 0. 14.30097725]] Unrelaxed Cell Vector: [14.300977252423765, 0.0, 14.300977252423765, 0.0, 0.0, 14.300977252423765] Unrelaxed Cell Energy: -1070.000466815589 Energy of Unrelaxed Cell With Vacancy: -1070.000466815589 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:43 -1063.976133* 0.3392 FIRE: 1 16:06:43 -1063.991930* 0.3150 FIRE: 2 16:06:43 -1064.019574* 0.2852 FIRE: 3 16:06:43 -1064.052688* 0.2429 FIRE: 4 16:06:43 -1064.084850* 0.1906 FIRE: 5 16:06:43 -1064.111676* 0.1313 FIRE: 6 16:06:43 -1064.131387* 0.0895 FIRE: 7 16:06:43 -1064.143647* 0.0717 FIRE: 8 16:06:43 -1064.148478* 0.0648 FIRE: 9 16:06:44 -1064.148875* 0.0629 FIRE: 10 16:06:44 -1064.149631* 0.0591 FIRE: 11 16:06:44 -1064.150674* 0.0536 FIRE: 12 16:06:44 -1064.151908* 0.0466 FIRE: 13 16:06:44 -1064.153220* 0.0384 FIRE: 14 16:06:44 -1064.154498* 0.0293 FIRE: 15 16:06:44 -1064.155641* 0.0230 FIRE: 16 16:06:44 -1064.156653* 0.0171 FIRE: 17 16:06:44 -1064.157400* 0.0126 FIRE: 18 16:06:44 -1064.157780* 0.0140 FIRE: 19 16:06:44 -1064.157792* 0.0183 FIRE: 20 16:06:44 -1064.157811* 0.0181 FIRE: 21 16:06:44 -1064.157847* 0.0177 FIRE: 22 16:06:44 -1064.157899* 0.0171 FIRE: 23 16:06:44 -1064.157962* 0.0163 FIRE: 24 16:06:44 -1064.158034* 0.0154 FIRE: 25 16:06:44 -1064.158110* 0.0143 FIRE: 26 16:06:44 -1064.158185* 0.0131 FIRE: 27 16:06:44 -1064.158264* 0.0115 FIRE: 28 16:06:44 -1064.158338* 0.0097 FIRE: 29 16:06:44 -1064.158400* 0.0075 FIRE: 30 16:06:44 -1064.158442* 0.0050 FIRE: 31 16:06:44 -1064.158461* 0.0053 FIRE: 32 16:06:45 -1064.158462* 0.0057 FIRE: 33 16:06:45 -1064.158463* 0.0056 FIRE: 34 16:06:45 -1064.158467* 0.0055 FIRE: 35 16:06:45 -1064.158472* 0.0054 FIRE: 36 16:06:45 -1064.158478* 0.0052 FIRE: 37 16:06:45 -1064.158485* 0.0049 FIRE: 38 16:06:45 -1064.158492* 0.0046 FIRE: 39 16:06:45 -1064.158500* 0.0042 FIRE: 40 16:06:45 -1064.158508* 0.0038 FIRE: 41 16:06:45 -1064.158517* 0.0033 FIRE: 42 16:06:45 -1064.158525* 0.0027 FIRE: 43 16:06:45 -1064.158532* 0.0020 FIRE: 44 16:06:45 -1064.158536* 0.0015 FIRE: 45 16:06:45 -1064.158539* 0.0019 FIRE: 46 16:06:45 -1064.158540* 0.0025 FIRE: 47 16:06:45 -1064.158542* 0.0027 FIRE: 48 16:06:45 -1064.158544* 0.0025 FIRE: 49 16:06:45 -1064.158547* 0.0019 FIRE: 50 16:06:45 -1064.158549* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558517 Iterations: 304 Function evaluations: 580 Current VFE: 1.558516744722965 Energy of Supercell: -1070.000466815589 Unrelaxed Cell Volume: 2924.8065560158 Current Relaxed Cell Volume: 2920.4591766673143 Current Relaxation Volume: 4.347379348485902 Current Cell: [[1.42938881e+01 0.00000000e+00 0.00000000e+00] [1.76267787e-05 1.42938880e+01 0.00000000e+00] [1.86361035e-05 4.10004260e-06 1.42938884e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:01 -1064.161948* 0.0045 FIRE: 1 16:07:01 -1064.161951* 0.0041 FIRE: 2 16:07:01 -1064.161954* 0.0033 FIRE: 3 16:07:01 -1064.161958* 0.0023 FIRE: 4 16:07:01 -1064.161961* 0.0010 FIRE: 5 16:07:01 -1064.161962* 0.0011 FIRE: 6 16:07:01 -1064.161962* 0.0010 FIRE: 7 16:07:01 -1064.161962* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558503 Iterations: 156 Function evaluations: 350 Current VFE: 1.5585031658338266 Energy of Supercell: -1070.000466815589 Unrelaxed Cell Volume: 2924.8065560158 Current Relaxed Cell Volume: 2920.4492782549887 Current Relaxation Volume: 4.357277760811485 Current Cell: [[1.42938717e+01 0.00000000e+00 0.00000000e+00] [1.79131216e-05 1.42938726e+01 0.00000000e+00] [1.84644816e-05 4.19985046e-06 1.42938717e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:05 -1064.161962* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558503 Iterations: 313 Function evaluations: 572 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:09 -1064.161962* 0.0010 FIRE: 1 16:07:09 -1064.161962* 0.0008 FIRE: 2 16:07:09 -1064.161962* 0.0006 FIRE: 3 16:07:09 -1064.161962* 0.0004 FIRE: 4 16:07:09 -1064.161963* 0.0004 FIRE: 5 16:07:09 -1064.161963* 0.0005 FIRE: 6 16:07:09 -1064.161963* 0.0005 FIRE: 7 16:07:09 -1064.161963* 0.0004 FIRE: 8 16:07:09 -1064.161963* 0.0002 FIRE: 9 16:07:09 -1064.161963* 0.0001 FIRE: 10 16:07:09 -1064.161963* 0.0001 FIRE: 11 16:07:09 -1064.161963* 0.0001 FIRE: 12 16:07:09 -1064.161963* 0.0001 FIRE: 13 16:07:09 -1064.161963* 0.0001 FIRE: 14 16:07:09 -1064.161963* 0.0001 FIRE: 15 16:07:09 -1064.161963* 0.0001 FIRE: 16 16:07:09 -1064.161963* 0.0001 FIRE: 17 16:07:09 -1064.161963* 0.0001 FIRE: 18 16:07:09 -1064.161963* 0.0001 FIRE: 19 16:07:09 -1064.161963* 0.0001 FIRE: 20 16:07:09 -1064.161963* 0.0001 Optimization terminated successfully. Current function value: 1.558502 Iterations: 268 Function evaluations: 554 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.558502059602688 Vacancy Formation Energy (unrelaxed): 1.744331475738818 Unrelaxed Cell Volume: 2924.8065560158 Relaxed Cell Volume: 2920.4492782549887 Relaxation Volume: 4.357277760811485 Relaxed Cell Vector: [14.293869132137754, 7.985302740847888e-07, 14.293870251845117, 5.549535806841434e-07, 7.886323808275593e-06, 14.293869631625194] Unrelaxed Cell Vector: [14.300977252423765, 0.0, 14.300977252423765, 0.0, 0.0, 14.300977252423765] Relaxed Cell: [[1.42938691e+01 0.00000000e+00 0.00000000e+00] [7.98530274e-07 1.42938703e+01 0.00000000e+00] [5.54953581e-07 7.88632381e-06 1.42938696e+01]] Unrelaxed Cell: [[14.30097725 0. 0. ] [ 0. 14.30097725 0. ] [ 0. 0. 14.30097725]] Supercell Size: 6 Unrelaxed Cell: [[17.1611727 0. 0. ] [ 0. 17.1611727 0. ] [ 0. 0. 17.1611727]] Unrelaxed Cell Vector: [17.16117270290852, 0.0, 17.16117270290852, 0.0, 0.0, 17.16117270290852] Unrelaxed Cell Energy: -1848.9608066573371 Energy of Unrelaxed Cell With Vacancy: -1848.9608066573371 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:13 -1842.936473* 0.3392 FIRE: 1 16:07:13 -1842.952270* 0.3150 FIRE: 2 16:07:13 -1842.979915* 0.2852 FIRE: 3 16:07:13 -1843.013031* 0.2429 FIRE: 4 16:07:13 -1843.045196* 0.1906 FIRE: 5 16:07:13 -1843.072023* 0.1313 FIRE: 6 16:07:13 -1843.091740* 0.0895 FIRE: 7 16:07:13 -1843.104015* 0.0718 FIRE: 8 16:07:14 -1843.108879* 0.0649 FIRE: 9 16:07:14 -1843.109278* 0.0630 FIRE: 10 16:07:14 -1843.110038* 0.0592 FIRE: 11 16:07:14 -1843.111088* 0.0537 FIRE: 12 16:07:14 -1843.112332* 0.0467 FIRE: 13 16:07:14 -1843.113660* 0.0384 FIRE: 14 16:07:14 -1843.114961* 0.0293 FIRE: 15 16:07:14 -1843.116136* 0.0233 FIRE: 16 16:07:14 -1843.117200* 0.0177 FIRE: 17 16:07:14 -1843.118031* 0.0126 FIRE: 18 16:07:14 -1843.118549* 0.0132 FIRE: 19 16:07:14 -1843.118764* 0.0183 FIRE: 20 16:07:14 -1843.118788* 0.0180 FIRE: 21 16:07:14 -1843.118834* 0.0176 FIRE: 22 16:07:14 -1843.118900* 0.0170 FIRE: 23 16:07:14 -1843.118983* 0.0163 FIRE: 24 16:07:14 -1843.119077* 0.0154 FIRE: 25 16:07:14 -1843.119178* 0.0143 FIRE: 26 16:07:14 -1843.119282* 0.0131 FIRE: 27 16:07:14 -1843.119393* 0.0116 FIRE: 28 16:07:14 -1843.119505* 0.0098 FIRE: 29 16:07:14 -1843.119611* 0.0078 FIRE: 30 16:07:14 -1843.119702* 0.0057 FIRE: 31 16:07:14 -1843.119773* 0.0067 FIRE: 32 16:07:14 -1843.119829* 0.0073 FIRE: 33 16:07:14 -1843.119878* 0.0074 FIRE: 34 16:07:14 -1843.119931* 0.0068 FIRE: 35 16:07:14 -1843.119990* 0.0054 FIRE: 36 16:07:14 -1843.120045* 0.0045 FIRE: 37 16:07:14 -1843.120072* 0.0035 FIRE: 38 16:07:14 -1843.120074* 0.0034 FIRE: 39 16:07:14 -1843.120078* 0.0032 FIRE: 40 16:07:14 -1843.120083* 0.0030 FIRE: 41 16:07:14 -1843.120090* 0.0026 FIRE: 42 16:07:14 -1843.120096* 0.0023 FIRE: 43 16:07:14 -1843.120102* 0.0018 FIRE: 44 16:07:14 -1843.120107* 0.0013 FIRE: 45 16:07:14 -1843.120111* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558716 Iterations: 516 Function evaluations: 883 Current VFE: 1.55871634822347 Energy of Supercell: -1848.9608066573371 Unrelaxed Cell Volume: 5054.065728795297 Current Relaxed Cell Volume: 5049.712160048922 Current Relaxation Volume: 4.353568746375458 Current Cell: [[ 1.71562439e+01 0.00000000e+00 0.00000000e+00] [-1.32732907e-07 1.71562443e+01 0.00000000e+00] [ 8.34804714e-07 9.16530688e-08 1.71562430e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:42 -1843.122088* 0.0018 FIRE: 1 16:07:42 -1843.122089* 0.0016 FIRE: 2 16:07:42 -1843.122091* 0.0010 FIRE: 3 16:07:42 -1843.122092* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558713 Iterations: 143 Function evaluations: 331 Current VFE: 1.5587129280895624 Energy of Supercell: -1848.9608066573371 Unrelaxed Cell Volume: 5054.065728795297 Current Relaxed Cell Volume: 5049.710321948137 Current Relaxation Volume: 4.355406847160339 Current Cell: [[ 1.71562415e+01 0.00000000e+00 0.00000000e+00] [-1.36235497e-07 1.71562424e+01 0.00000000e+00] [ 8.36162100e-07 9.08197861e-08 1.71562411e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:53 -1843.122092* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558713 Iterations: 118 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:01 -1843.122092* 0.0006 FIRE: 1 16:08:01 -1843.122092* 0.0006 FIRE: 2 16:08:01 -1843.122093* 0.0006 FIRE: 3 16:08:01 -1843.122093* 0.0005 FIRE: 4 16:08:01 -1843.122094* 0.0004 FIRE: 5 16:08:01 -1843.122094* 0.0003 FIRE: 6 16:08:01 -1843.122095* 0.0003 FIRE: 7 16:08:02 -1843.122095* 0.0003 FIRE: 8 16:08:02 -1843.122095* 0.0002 FIRE: 9 16:08:02 -1843.122095* 0.0002 FIRE: 10 16:08:02 -1843.122095* 0.0002 FIRE: 11 16:08:02 -1843.122095* 0.0002 FIRE: 12 16:08:02 -1843.122095* 0.0002 FIRE: 13 16:08:02 -1843.122095* 0.0002 FIRE: 14 16:08:02 -1843.122095* 0.0002 FIRE: 15 16:08:02 -1843.122095* 0.0001 FIRE: 16 16:08:02 -1843.122095* 0.0001 FIRE: 17 16:08:02 -1843.122095* 0.0001 FIRE: 18 16:08:02 -1843.122095* 0.0001 FIRE: 19 16:08:02 -1843.122095* 0.0000 FIRE: 20 16:08:02 -1843.122095* 0.0000 Optimization terminated successfully. Current function value: 1.558709 Iterations: 201 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.5587094211621206 Vacancy Formation Energy (unrelaxed): 1.7443314757408643 Unrelaxed Cell Volume: 5054.065728795297 Relaxed Cell Volume: 5049.710321948137 Relaxation Volume: 4.355406847160339 Relaxed Cell Vector: [17.15624088468728, -1.4077224226289763e-07, 17.15624101922431, 8.360332749045703e-07, 9.282727326071441e-08, 17.15624094961122] Unrelaxed Cell Vector: [17.16117270290852, 0.0, 17.16117270290852, 0.0, 0.0, 17.16117270290852] Relaxed Cell: [[ 1.71562409e+01 0.00000000e+00 0.00000000e+00] [-1.40772242e-07 1.71562410e+01 0.00000000e+00] [ 8.36033275e-07 9.28272733e-08 1.71562409e+01]] Unrelaxed Cell: [[17.1611727 0. 0. ] [ 0. 17.1611727 0. ] [ 0. 0. 17.1611727]] Supercell Size: 7 Unrelaxed Cell: [[20.02136815 0. 0. ] [ 0. 20.02136815 0. ] [ 0. 0. 20.02136815]] Unrelaxed Cell Vector: [20.021368153393272, 0.0, 20.021368153393272, 0.0, 0.0, 20.021368153393272] Unrelaxed Cell Energy: -2936.081280941892 Energy of Unrelaxed Cell With Vacancy: -2936.081280941892 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:13 -2930.056948* 0.3392 FIRE: 1 16:08:13 -2930.072744* 0.3150 FIRE: 2 16:08:13 -2930.100389* 0.2852 FIRE: 3 16:08:13 -2930.133506* 0.2429 FIRE: 4 16:08:13 -2930.165670* 0.1906 FIRE: 5 16:08:13 -2930.192498* 0.1313 FIRE: 6 16:08:13 -2930.212216* 0.0895 FIRE: 7 16:08:13 -2930.224493* 0.0718 FIRE: 8 16:08:13 -2930.229362* 0.0649 FIRE: 9 16:08:13 -2930.229761* 0.0630 FIRE: 10 16:08:13 -2930.230522* 0.0592 FIRE: 11 16:08:13 -2930.231573* 0.0537 FIRE: 12 16:08:13 -2930.232819* 0.0467 FIRE: 13 16:08:13 -2930.234149* 0.0384 FIRE: 14 16:08:13 -2930.235452* 0.0293 FIRE: 15 16:08:13 -2930.236631* 0.0234 FIRE: 16 16:08:13 -2930.237701* 0.0177 FIRE: 17 16:08:13 -2930.238543* 0.0126 FIRE: 18 16:08:13 -2930.239078* 0.0131 FIRE: 19 16:08:13 -2930.239325* 0.0183 FIRE: 20 16:08:13 -2930.239394* 0.0253 FIRE: 21 16:08:13 -2930.239432* 0.0250 FIRE: 22 16:08:13 -2930.239505* 0.0243 FIRE: 23 16:08:13 -2930.239610* 0.0233 FIRE: 24 16:08:13 -2930.239738* 0.0219 FIRE: 25 16:08:13 -2930.239882* 0.0203 FIRE: 26 16:08:13 -2930.240034* 0.0184 FIRE: 27 16:08:13 -2930.240185* 0.0163 FIRE: 28 16:08:13 -2930.240340* 0.0138 FIRE: 29 16:08:14 -2930.240487* 0.0107 FIRE: 30 16:08:14 -2930.240612* 0.0073 FIRE: 31 16:08:14 -2930.240703* 0.0055 FIRE: 32 16:08:14 -2930.240757* 0.0067 FIRE: 33 16:08:14 -2930.240788* 0.0072 FIRE: 34 16:08:14 -2930.240815* 0.0081 FIRE: 35 16:08:14 -2930.240860* 0.0081 FIRE: 36 16:08:14 -2930.240927* 0.0085 FIRE: 37 16:08:14 -2930.241004* 0.0075 FIRE: 38 16:08:14 -2930.241058* 0.0050 FIRE: 39 16:08:14 -2930.241055* 0.0038 FIRE: 40 16:08:14 -2930.241060* 0.0037 FIRE: 41 16:08:14 -2930.241069* 0.0034 FIRE: 42 16:08:14 -2930.241080* 0.0030 FIRE: 43 16:08:14 -2930.241092* 0.0025 FIRE: 44 16:08:14 -2930.241103* 0.0019 FIRE: 45 16:08:14 -2930.241112* 0.0018 FIRE: 46 16:08:14 -2930.241118* 0.0018 FIRE: 47 16:08:14 -2930.241121* 0.0017 FIRE: 48 16:08:14 -2930.241124* 0.0017 FIRE: 49 16:08:14 -2930.241126* 0.0015 FIRE: 50 16:08:14 -2930.241129* 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: 1.558904 Iterations: 312 Function evaluations: 587 Current VFE: 1.558904310710659 Energy of Supercell: -2936.081280941892 Unrelaxed Cell Volume: 8025.669189707349 Current Relaxed Cell Volume: 8021.317336100967 Current Relaxation Volume: 4.351853606382065 Current Cell: [[2.00177500e+01 0.00000000e+00 0.00000000e+00] [4.78046243e-05 2.00177481e+01 0.00000000e+00] [4.26855256e-05 3.76600272e-05 2.00177480e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:45 -2930.242375* 0.0014 FIRE: 1 16:08:45 -2930.242377* 0.0012 FIRE: 2 16:08:45 -2930.242379* 0.0010 FIRE: 3 16:08:45 -2930.242382* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558897 Iterations: 214 Function evaluations: 435 Current VFE: 1.558896619391362 Energy of Supercell: -2936.081280941892 Unrelaxed Cell Volume: 8025.669189707349 Current Relaxed Cell Volume: 8021.316375112774 Current Relaxation Volume: 4.352814594574738 Current Cell: [[ 2.00177487e+01 0.00000000e+00 0.00000000e+00] [-1.02655216e-07 2.00177478e+01 0.00000000e+00] [-1.21265748e-06 6.38916443e-07 2.00177472e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:06 -2930.242382* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.558897 Iterations: 117 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:25 -2930.242382* 0.0008 FIRE: 1 16:09:26 -2930.242383* 0.0007 FIRE: 2 16:09:26 -2930.242384* 0.0006 FIRE: 3 16:09:26 -2930.242385* 0.0004 FIRE: 4 16:09:26 -2930.242385* 0.0003 FIRE: 5 16:09:26 -2930.242386* 0.0004 FIRE: 6 16:09:26 -2930.242386* 0.0004 FIRE: 7 16:09:26 -2930.242386* 0.0003 FIRE: 8 16:09:26 -2930.242386* 0.0003 FIRE: 9 16:09:26 -2930.242386* 0.0003 FIRE: 10 16:09:26 -2930.242387* 0.0003 FIRE: 11 16:09:26 -2930.242387* 0.0002 FIRE: 12 16:09:26 -2930.242387* 0.0002 FIRE: 13 16:09:26 -2930.242387* 0.0002 FIRE: 14 16:09:26 -2930.242387* 0.0002 FIRE: 15 16:09:27 -2930.242387* 0.0001 FIRE: 16 16:09:27 -2930.242387* 0.0001 FIRE: 17 16:09:27 -2930.242387* 0.0001 FIRE: 18 16:09:27 -2930.242387* 0.0001 FIRE: 19 16:09:27 -2930.242387* 0.0001 FIRE: 20 16:09:27 -2930.242387* 0.0001 Optimization terminated successfully. Current function value: 1.558892 Iterations: 168 Function evaluations: 415 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.558892021950669 Vacancy Formation Energy (unrelaxed): 1.7443314757415465 Unrelaxed Cell Volume: 8025.669189707349 Relaxed Cell Volume: 8021.316375112774 Relaxation Volume: 4.352814594574738 Relaxed Cell Vector: [20.01774667452024, -1.062625965707034e-07, 20.01774673440672, -1.2564285065407198e-06, 6.366806822603563e-07, 20.017747154078688] Unrelaxed Cell Vector: [20.021368153393272, 0.0, 20.021368153393272, 0.0, 0.0, 20.021368153393272] Relaxed Cell: [[ 2.00177467e+01 0.00000000e+00 0.00000000e+00] [-1.06262597e-07 2.00177467e+01 0.00000000e+00] [-1.25642851e-06 6.36680682e-07 2.00177472e+01]] Unrelaxed Cell: [[20.02136815 0. 0. ] [ 0. 20.02136815 0. ] [ 0. 0. 20.02136815]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.744331475738818, 1.7443314757408643, 1.7443314757415465] Formation Energy By Size: [1.558502059602688, 1.5587094211621206, 1.558892021950669] Relaxation Volume By Size: [4.357277760811485, 4.355406847160339, 4.352814594574738] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, -6.07097816e-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: [1.55850206 1.55870942] Fitting Results: (array([ 1.55899426, -0.06152486]), 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: [4.35727776 4.35540685] Fitting Results: (array([4.35283691, 0.55510625]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, -3.97886491e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.55870942 1.55889202] Fitting Results: (array([ 1.55920259, -0.10652384]), 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: [4.35540685 4.35281459] Fitting Results: (array([4.34840572, 1.51224259]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, -5.46456386e-10]), array([3.64079454e-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: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55908765, -0.07458644]), array([1.68337954e-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: [4.35727776 4.35540685 4.35281459] Fitting Results: (array([4.35085042, 0.83292847]), array([7.61595483e-07]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, 7.24450973e-10, -5.41789572e-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: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.559421 , -0.3478658, 1.1649937]), 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: [4.35727776 4.35540685 4.35281459] Fitting Results: (array([ 4.34376012, 6.64562955, -24.77962536]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, 1.14070212e-10, -1.27009367e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55936107, -0.21661748, 2.73104394]), 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: [4.35727776 4.35540685 4.35281459] Fitting Results: (array([ 4.34503486, 3.85395408, -58.08979513]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.74433148 1.74433148 1.74433148] Fitting Results: (array([ 1.74433148e+00, -8.73863149e-11, -4.11582930e-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: [1.55850206 1.55870942 1.55889202] Fitting Results: (array([ 1.55932204, -0.17329889, 8.85014306]), 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: [4.35727776 4.35540685 4.35281459] Fitting Results: (array([ 4.34586491, 2.93255992, -188.24413243]), 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: [[1.7443314757436754, 1.7443314757427066], [1.7443314757432413], [1.7443314757416906], [1.7443314757419695], [1.7443314757421515]] Formation Energy Fits By Size: [[1.5589942584690337, 1.5592025870713497], [1.5590876516755874], [1.559420996089906], [1.559361065347328], [1.559322041545155]] Relaxation Volume Fits By Size: [[4.3528369108263485, 4.34840572403545], [4.350850420547829], [4.343760124980477], [4.345034862639782], [4.345864905921406]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.7443314757427066 "source-unit" "eV" "source-std-uncert-value" 4.597440693032808e-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" 2.860195450484753 "source-unit" "angstrom" } "host-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "host-c" { "source-value" 2.860195450484753 "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" 4.280001867262443 "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" 2.860195450484753 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5592025870713497 "source-unit" "eV" "source-std-uncert-value" 0.00021845740053292505 } "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" 2.860195450484753 "source-unit" "angstrom" } "host-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "host-c" { "source-value" 2.860195450484753 "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" 4.280001867262443 "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" 2.860195450484753 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860195450484753 "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" 4.34840572403545 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004810122143311368 } "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" 2.860195450484753 "source-unit" "angstrom" } "host-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "host-c" { "source-value" 2.860195450484753 "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" ] } } ]