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: Na bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 [4.427487522363663] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[22.13743761 0. 0. ] [ 0. 22.13743761 0. ] [ 0. 0. 22.13743761]] Unrelaxed Cell Vector: [22.137437611818314, 0.0, 22.137437611818314, 0.0, 0.0, 22.137437611818314] Unrelaxed Cell Energy: -250.1108425811133 Energy of Unrelaxed Cell With Vacancy: -250.1108425811133 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:52 -248.109956* 0.2583 FIRE: 1 13:18:52 -248.115884* 0.2557 FIRE: 2 13:18:52 -248.127464* 0.2506 FIRE: 3 13:18:52 -248.144160* 0.2431 FIRE: 4 13:18:52 -248.165208* 0.2331 FIRE: 5 13:18:52 -248.189664* 0.2210 FIRE: 6 13:18:52 -248.216464* 0.2068 FIRE: 7 13:18:52 -248.244490* 0.1907 FIRE: 8 13:18:52 -248.275583* 0.1711 FIRE: 9 13:18:52 -248.308480* 0.1476 FIRE: 10 13:18:52 -248.341341* 0.1200 FIRE: 11 13:18:52 -248.372015* 0.0888 FIRE: 12 13:18:52 -248.398801* 0.0725 FIRE: 13 13:18:52 -248.421495* 0.0930 FIRE: 14 13:18:52 -248.441194* 0.1058 FIRE: 15 13:18:52 -248.460328* 0.1071 FIRE: 16 13:18:52 -248.480597* 0.0939 FIRE: 17 13:18:52 -248.501371* 0.0653 FIRE: 18 13:18:52 -248.519080* 0.0541 FIRE: 19 13:18:52 -248.529429* 0.0410 FIRE: 20 13:18:52 -248.533680* 0.0510 FIRE: 21 13:18:52 -248.535846* 0.0487 FIRE: 22 13:18:52 -248.539893* 0.0442 FIRE: 23 13:18:52 -248.545302* 0.0378 FIRE: 24 13:18:52 -248.551429* 0.0299 FIRE: 25 13:18:52 -248.557605* 0.0218 FIRE: 26 13:18:52 -248.563187* 0.0207 FIRE: 27 13:18:52 -248.567753* 0.0196 FIRE: 28 13:18:52 -248.571413* 0.0161 FIRE: 29 13:18:52 -248.573855* 0.0119 FIRE: 30 13:18:52 -248.574992* 0.0149 FIRE: 31 13:18:52 -248.574912* 0.0141 FIRE: 32 13:18:52 -248.575027* 0.0137 FIRE: 33 13:18:52 -248.575248* 0.0131 FIRE: 34 13:18:52 -248.575560* 0.0121 FIRE: 35 13:18:52 -248.575941* 0.0109 FIRE: 36 13:18:52 -248.576364* 0.0095 FIRE: 37 13:18:52 -248.576802* 0.0082 FIRE: 38 13:18:52 -248.577228* 0.0075 FIRE: 39 13:18:52 -248.577657* 0.0072 FIRE: 40 13:18:52 -248.578054* 0.0069 FIRE: 41 13:18:52 -248.578384* 0.0063 FIRE: 42 13:18:52 -248.578624* 0.0061 FIRE: 43 13:18:52 -248.578807* 0.0043 FIRE: 44 13:18:52 -248.578947* 0.0047 FIRE: 45 13:18:52 -248.579082* 0.0050 FIRE: 46 13:18:52 -248.579244* 0.0046 FIRE: 47 13:18:52 -248.579446* 0.0059 FIRE: 48 13:18:52 -248.579684* 0.0071 FIRE: 49 13:18:52 -248.579925* 0.0064 FIRE: 50 13:18:52 -248.580081* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.529202 Iterations: 282 Function evaluations: 549 Current VFE: 0.5292015724044177 Energy of Supercell: -250.1108425811133 Unrelaxed Cell Volume: 10848.808688843983 Current Relaxed Cell Volume: 10822.87571667099 Current Relaxation Volume: 25.932972172993686 Current Cell: [[ 2.21197837e+01 0.00000000e+00 0.00000000e+00] [ 3.86070934e-05 2.21197833e+01 0.00000000e+00] [-1.04733929e-05 7.35191918e-05 2.21197863e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:02 -248.581198* 0.0035 FIRE: 1 13:19:02 -248.581201* 0.0034 FIRE: 2 13:19:02 -248.581209* 0.0033 FIRE: 3 13:19:02 -248.581219* 0.0032 FIRE: 4 13:19:02 -248.581232* 0.0030 FIRE: 5 13:19:02 -248.581247* 0.0028 FIRE: 6 13:19:02 -248.581263* 0.0025 FIRE: 7 13:19:02 -248.581280* 0.0022 FIRE: 8 13:19:02 -248.581297* 0.0018 FIRE: 9 13:19:02 -248.581314* 0.0014 FIRE: 10 13:19:02 -248.581330* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.529069 Iterations: 310 Function evaluations: 583 Current VFE: 0.5290694842282733 Energy of Supercell: -250.1108425811133 Unrelaxed Cell Volume: 10848.808688843983 Current Relaxed Cell Volume: 10822.901064124067 Current Relaxation Volume: 25.907624719915475 Current Cell: [[ 2.21198021e+01 0.00000000e+00 0.00000000e+00] [-2.55452993e-07 2.21198021e+01 0.00000000e+00] [-9.20114936e-06 -6.08584476e-07 2.21198009e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:25 -248.581330* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.529069 Iterations: 127 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:49 -248.581330* 0.0010 FIRE: 1 13:19:49 -248.581330* 0.0010 FIRE: 2 13:19:49 -248.581331* 0.0010 FIRE: 3 13:19:49 -248.581333* 0.0009 FIRE: 4 13:19:49 -248.581334* 0.0009 FIRE: 5 13:19:49 -248.581336* 0.0009 FIRE: 6 13:19:49 -248.581339* 0.0009 FIRE: 7 13:19:49 -248.581342* 0.0009 FIRE: 8 13:19:49 -248.581345* 0.0008 FIRE: 9 13:19:49 -248.581348* 0.0008 FIRE: 10 13:19:49 -248.581352* 0.0007 FIRE: 11 13:19:50 -248.581356* 0.0007 FIRE: 12 13:19:50 -248.581360* 0.0006 FIRE: 13 13:19:50 -248.581363* 0.0005 FIRE: 14 13:19:50 -248.581366* 0.0003 FIRE: 15 13:19:50 -248.581368* 0.0002 FIRE: 16 13:19:50 -248.581368* 0.0002 FIRE: 17 13:19:50 -248.581368* 0.0002 FIRE: 18 13:19:50 -248.581368* 0.0002 FIRE: 19 13:19:50 -248.581368* 0.0002 FIRE: 20 13:19:50 -248.581368* 0.0002 Optimization terminated successfully. Current function value: 0.529031 Iterations: 186 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5290310793816957 Vacancy Formation Energy (unrelaxed): 1.0004433703246605 Unrelaxed Cell Volume: 10848.808688843983 Relaxed Cell Volume: 10822.901064124067 Relaxation Volume: 25.907624719915475 Relaxed Cell Vector: [22.119818606957075, -2.5846697136500945e-07, 22.119818162224178, -9.162334741599233e-06, -6.230404449560175e-07, 22.11981810193066] Unrelaxed Cell Vector: [22.137437611818314, 0.0, 22.137437611818314, 0.0, 0.0, 22.137437611818314] Relaxed Cell: [[ 2.21198186e+01 0.00000000e+00 0.00000000e+00] [-2.58466971e-07 2.21198182e+01 0.00000000e+00] [-9.16233474e-06 -6.23040445e-07 2.21198181e+01]] Unrelaxed Cell: [[22.13743761 0. 0. ] [ 0. 22.13743761 0. ] [ 0. 0. 22.13743761]] Supercell Size: 6 Unrelaxed Cell: [[26.56492513 0. 0. ] [ 0. 26.56492513 0. ] [ 0. 0. 26.56492513]] Unrelaxed Cell Vector: [26.564925134181976, 0.0, 26.564925134181976, 0.0, 0.0, 26.564925134181976] Unrelaxed Cell Energy: -432.1915359803748 Energy of Unrelaxed Cell With Vacancy: -432.1915359803748 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:19 -430.190649* 0.2583 FIRE: 1 13:20:19 -430.196580* 0.2557 FIRE: 2 13:20:19 -430.208164* 0.2506 FIRE: 3 13:20:19 -430.224867* 0.2431 FIRE: 4 13:20:19 -430.245926* 0.2331 FIRE: 5 13:20:19 -430.270396* 0.2210 FIRE: 6 13:20:19 -430.297214* 0.2068 FIRE: 7 13:20:19 -430.325263* 0.1907 FIRE: 8 13:20:19 -430.356385* 0.1711 FIRE: 9 13:20:19 -430.389319* 0.1476 FIRE: 10 13:20:19 -430.422225* 0.1200 FIRE: 11 13:20:19 -430.452944* 0.0889 FIRE: 12 13:20:19 -430.479759* 0.0727 FIRE: 13 13:20:19 -430.502445* 0.0932 FIRE: 14 13:20:19 -430.522067* 0.1061 FIRE: 15 13:20:19 -430.541042* 0.1074 FIRE: 16 13:20:19 -430.561084* 0.0942 FIRE: 17 13:20:19 -430.581575* 0.0656 FIRE: 18 13:20:19 -430.599091* 0.0544 FIRE: 19 13:20:19 -430.609333* 0.0414 FIRE: 20 13:20:19 -430.613290* 0.0512 FIRE: 21 13:20:19 -430.615428* 0.0489 FIRE: 22 13:20:19 -430.619427* 0.0445 FIRE: 23 13:20:19 -430.624780* 0.0381 FIRE: 24 13:20:19 -430.630880* 0.0302 FIRE: 25 13:20:19 -430.637052* 0.0225 FIRE: 26 13:20:19 -430.642697* 0.0212 FIRE: 27 13:20:19 -430.647421* 0.0190 FIRE: 28 13:20:19 -430.651386* 0.0155 FIRE: 29 13:20:19 -430.654327* 0.0116 FIRE: 30 13:20:19 -430.656170* 0.0150 FIRE: 31 13:20:20 -430.656962* 0.0146 FIRE: 32 13:20:20 -430.657083* 0.0143 FIRE: 33 13:20:20 -430.657319* 0.0136 FIRE: 34 13:20:20 -430.657653* 0.0126 FIRE: 35 13:20:20 -430.658064* 0.0114 FIRE: 36 13:20:20 -430.658528* 0.0099 FIRE: 37 13:20:20 -430.659019* 0.0083 FIRE: 38 13:20:20 -430.659511* 0.0076 FIRE: 39 13:20:20 -430.660032* 0.0071 FIRE: 40 13:20:20 -430.660556* 0.0069 FIRE: 41 13:20:20 -430.661057* 0.0073 FIRE: 42 13:20:20 -430.661553* 0.0062 FIRE: 43 13:20:20 -430.662026* 0.0049 FIRE: 44 13:20:20 -430.662494* 0.0053 FIRE: 45 13:20:20 -430.662981* 0.0055 FIRE: 46 13:20:20 -430.663500* 0.0054 FIRE: 47 13:20:20 -430.664057* 0.0049 FIRE: 48 13:20:20 -430.664653* 0.0057 FIRE: 49 13:20:20 -430.665261* 0.0047 FIRE: 50 13:20:20 -430.665743* 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: 0.524699 Iterations: 191 Function evaluations: 410 Current VFE: 0.5246985420373562 Energy of Supercell: -432.1915359803748 Unrelaxed Cell Volume: 18746.741414322387 Current Relaxed Cell Volume: 18720.771640273662 Current Relaxation Volume: 25.969774048724503 Current Cell: [[ 2.65526549e+01 0.00000000e+00 0.00000000e+00] [ 8.03272383e-05 2.65526493e+01 0.00000000e+00] [ 8.54829218e-05 -2.86341343e-05 2.65526539e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:40 -430.666394* 0.0020 FIRE: 1 13:20:40 -430.666398* 0.0020 FIRE: 2 13:20:40 -430.666404* 0.0020 FIRE: 3 13:20:41 -430.666414* 0.0019 FIRE: 4 13:20:41 -430.666426* 0.0019 FIRE: 5 13:20:41 -430.666441* 0.0018 FIRE: 6 13:20:41 -430.666457* 0.0017 FIRE: 7 13:20:41 -430.666473* 0.0016 FIRE: 8 13:20:41 -430.666491* 0.0015 FIRE: 9 13:20:41 -430.666511* 0.0014 FIRE: 10 13:20:41 -430.666530* 0.0012 FIRE: 11 13:20:41 -430.666548* 0.0011 FIRE: 12 13:20:41 -430.666565* 0.0010 FIRE: 13 13:20:41 -430.666579* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524514 Iterations: 228 Function evaluations: 447 Current VFE: 0.5245139032934958 Energy of Supercell: -432.1915359803748 Unrelaxed Cell Volume: 18746.741414322387 Current Relaxed Cell Volume: 18720.788096251956 Current Relaxation Volume: 25.953318070431123 Current Cell: [[ 2.65526616e+01 0.00000000e+00 0.00000000e+00] [ 2.99948849e-06 2.65526613e+01 0.00000000e+00] [ 7.46990329e-07 -3.78024938e-05 2.65526585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:18 -430.666579* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524514 Iterations: 190 Function evaluations: 401 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:46 -430.666579* 0.0010 FIRE: 1 13:21:46 -430.666579* 0.0010 FIRE: 2 13:21:46 -430.666580* 0.0010 FIRE: 3 13:21:46 -430.666582* 0.0010 FIRE: 4 13:21:46 -430.666584* 0.0010 FIRE: 5 13:21:46 -430.666587* 0.0009 FIRE: 6 13:21:46 -430.666589* 0.0009 FIRE: 7 13:21:46 -430.666592* 0.0009 FIRE: 8 13:21:46 -430.666596* 0.0009 FIRE: 9 13:21:46 -430.666601* 0.0009 FIRE: 10 13:21:46 -430.666606* 0.0009 FIRE: 11 13:21:46 -430.666611* 0.0009 FIRE: 12 13:21:46 -430.666618* 0.0009 FIRE: 13 13:21:46 -430.666625* 0.0009 FIRE: 14 13:21:46 -430.666634* 0.0009 FIRE: 15 13:21:46 -430.666644* 0.0008 FIRE: 16 13:21:46 -430.666654* 0.0007 FIRE: 17 13:21:46 -430.666666* 0.0006 FIRE: 18 13:21:46 -430.666678* 0.0004 FIRE: 19 13:21:46 -430.666688* 0.0003 FIRE: 20 13:21:46 -430.666698* 0.0003 Optimization terminated successfully. Current function value: 0.524395 Iterations: 234 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5243950355103948 Vacancy Formation Energy (unrelaxed): 1.0004433703265363 Unrelaxed Cell Volume: 18746.741414322387 Relaxed Cell Volume: 18720.788096251956 Relaxation Volume: 25.953318070431123 Relaxed Cell Vector: [26.552646124275316, 4.818213154205602e-06, 26.552650214937426, 6.222622150838713e-07, -6.593005774307997e-07, 26.552647123761048] Unrelaxed Cell Vector: [26.564925134181976, 0.0, 26.564925134181976, 0.0, 0.0, 26.564925134181976] Relaxed Cell: [[ 2.65526461e+01 0.00000000e+00 0.00000000e+00] [ 4.81821315e-06 2.65526502e+01 0.00000000e+00] [ 6.22262215e-07 -6.59300577e-07 2.65526471e+01]] Unrelaxed Cell: [[26.56492513 0. 0. ] [ 0. 26.56492513 0. ] [ 0. 0. 26.56492513]] Supercell Size: 7 Unrelaxed Cell: [[30.99241266 0. 0. ] [ 0. 30.99241266 0. ] [ 0. 0. 30.99241266]] Unrelaxed Cell Vector: [30.99241265654564, 0.0, 30.99241265654564, 0.0, 0.0, 30.99241265654564] Unrelaxed Cell Energy: -686.3041520426688 Energy of Unrelaxed Cell With Vacancy: -686.3041520426688 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:30 -684.303265* 0.2583 FIRE: 1 13:22:30 -684.309196* 0.2557 FIRE: 2 13:22:30 -684.320781* 0.2506 FIRE: 3 13:22:30 -684.337484* 0.2431 FIRE: 4 13:22:30 -684.358543* 0.2331 FIRE: 5 13:22:30 -684.383014* 0.2210 FIRE: 6 13:22:30 -684.409833* 0.2068 FIRE: 7 13:22:30 -684.437883* 0.1907 FIRE: 8 13:22:30 -684.469008* 0.1711 FIRE: 9 13:22:30 -684.501948* 0.1476 FIRE: 10 13:22:30 -684.534863* 0.1201 FIRE: 11 13:22:30 -684.565597* 0.0889 FIRE: 12 13:22:30 -684.592438* 0.0726 FIRE: 13 13:22:30 -684.615161* 0.0931 FIRE: 14 13:22:31 -684.634829* 0.1061 FIRE: 15 13:22:31 -684.653847* 0.1074 FIRE: 16 13:22:31 -684.673905* 0.0942 FIRE: 17 13:22:31 -684.694391* 0.0656 FIRE: 18 13:22:31 -684.711766* 0.0543 FIRE: 19 13:22:31 -684.721788* 0.0413 FIRE: 20 13:22:31 -684.725545* 0.0511 FIRE: 21 13:22:31 -684.727699* 0.0488 FIRE: 22 13:22:31 -684.731725* 0.0443 FIRE: 23 13:22:31 -684.737115* 0.0380 FIRE: 24 13:22:31 -684.743256* 0.0301 FIRE: 25 13:22:31 -684.749464* 0.0225 FIRE: 26 13:22:31 -684.755133* 0.0213 FIRE: 27 13:22:31 -684.759859* 0.0191 FIRE: 28 13:22:31 -684.763800* 0.0156 FIRE: 29 13:22:31 -684.766686* 0.0116 FIRE: 30 13:22:32 -684.768468* 0.0149 FIRE: 31 13:22:32 -684.769248* 0.0145 FIRE: 32 13:22:32 -684.769380* 0.0142 FIRE: 33 13:22:32 -684.769634* 0.0135 FIRE: 34 13:22:32 -684.769995* 0.0126 FIRE: 35 13:22:32 -684.770442* 0.0113 FIRE: 36 13:22:32 -684.770948* 0.0098 FIRE: 37 13:22:32 -684.771486* 0.0082 FIRE: 38 13:22:32 -684.772030* 0.0075 FIRE: 39 13:22:32 -684.772612* 0.0071 FIRE: 40 13:22:32 -684.773205* 0.0069 FIRE: 41 13:22:32 -684.773782* 0.0064 FIRE: 42 13:22:32 -684.774351* 0.0064 FIRE: 43 13:22:32 -684.774918* 0.0048 FIRE: 44 13:22:33 -684.775502* 0.0054 FIRE: 45 13:22:33 -684.776139* 0.0058 FIRE: 46 13:22:33 -684.776857* 0.0059 FIRE: 47 13:22:33 -684.777666* 0.0057 FIRE: 48 13:22:33 -684.778555* 0.0058 FIRE: 49 13:22:33 -684.779461* 0.0048 FIRE: 50 13:22:33 -684.780220* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.523083 Iterations: 252 Function evaluations: 505 Current VFE: 0.5230825449772283 Energy of Supercell: -686.3041520426688 Unrelaxed Cell Volume: 29769.131042187917 Current Relaxed Cell Volume: 29744.25625608666 Current Relaxation Volume: 24.874786101256177 Current Cell: [[ 3.09837774e+01 0.00000000e+00 0.00000000e+00] [-5.02589026e-05 3.09837761e+01 0.00000000e+00] [ 3.93739801e-05 1.68365329e-04 3.09837803e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:33 -684.780626* 0.0022 FIRE: 1 13:23:33 -684.780630* 0.0022 FIRE: 2 13:23:33 -684.780638* 0.0022 FIRE: 3 13:23:34 -684.780650* 0.0022 FIRE: 4 13:23:34 -684.780666* 0.0022 FIRE: 5 13:23:34 -684.780684* 0.0021 FIRE: 6 13:23:34 -684.780704* 0.0021 FIRE: 7 13:23:34 -684.780726* 0.0021 FIRE: 8 13:23:34 -684.780752* 0.0020 FIRE: 9 13:23:34 -684.780781* 0.0019 FIRE: 10 13:23:34 -684.780813* 0.0018 FIRE: 11 13:23:34 -684.780847* 0.0017 FIRE: 12 13:23:34 -684.780884* 0.0016 FIRE: 13 13:23:34 -684.780922* 0.0015 FIRE: 14 13:23:34 -684.780963* 0.0013 FIRE: 15 13:23:34 -684.781008* 0.0017 FIRE: 16 13:23:34 -684.781064* 0.0020 FIRE: 17 13:23:34 -684.781128* 0.0019 FIRE: 18 13:23:34 -684.781200* 0.0017 FIRE: 19 13:23:34 -684.781275* 0.0014 FIRE: 20 13:23:34 -684.781350* 0.0009 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.522358 Iterations: 245 Function evaluations: 485 Current VFE: 0.5223581686711896 Energy of Supercell: -686.3041520426688 Unrelaxed Cell Volume: 29769.131042187917 Current Relaxed Cell Volume: 29743.128162242134 Current Relaxation Volume: 26.002879945783206 Current Cell: [[ 3.09833868e+01 0.00000000e+00 0.00000000e+00] [-5.81301463e-05 3.09833898e+01 0.00000000e+00] [ 6.20239873e-05 1.67165564e-05 3.09833821e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:32 -684.781351* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.522358 Iterations: 206 Function evaluations: 420 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:23 -684.781351* 0.0009 FIRE: 1 13:25:23 -684.781351* 0.0009 FIRE: 2 13:25:23 -684.781352* 0.0009 FIRE: 3 13:25:23 -684.781354* 0.0009 FIRE: 4 13:25:23 -684.781356* 0.0009 FIRE: 5 13:25:23 -684.781359* 0.0009 FIRE: 6 13:25:23 -684.781362* 0.0009 FIRE: 7 13:25:23 -684.781365* 0.0009 FIRE: 8 13:25:23 -684.781370* 0.0009 FIRE: 9 13:25:23 -684.781375* 0.0009 FIRE: 10 13:25:23 -684.781381* 0.0008 FIRE: 11 13:25:23 -684.781387* 0.0008 FIRE: 12 13:25:23 -684.781395* 0.0007 FIRE: 13 13:25:23 -684.781404* 0.0007 FIRE: 14 13:25:24 -684.781414* 0.0006 FIRE: 15 13:25:24 -684.781425* 0.0005 FIRE: 16 13:25:24 -684.781437* 0.0005 FIRE: 17 13:25:24 -684.781450* 0.0005 FIRE: 18 13:25:24 -684.781464* 0.0005 FIRE: 19 13:25:24 -684.781478* 0.0005 FIRE: 20 13:25:24 -684.781492* 0.0004 Optimization terminated successfully. Current function value: 0.522216 Iterations: 294 Function evaluations: 585 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.522216248261202 Vacancy Formation Energy (unrelaxed): 1.0004433703214772 Unrelaxed Cell Volume: 29769.131042187917 Relaxed Cell Volume: 29743.128162242134 Relaxation Volume: 26.002879945783206 Relaxed Cell Vector: [30.98337602941021, -6.410253791643867e-06, 30.983377356900036, 7.385557249573129e-06, 3.490071621715757e-05, 30.983378912046923] Unrelaxed Cell Vector: [30.99241265654564, 0.0, 30.99241265654564, 0.0, 0.0, 30.99241265654564] Relaxed Cell: [[ 3.09833760e+01 0.00000000e+00 0.00000000e+00] [-6.41025379e-06 3.09833774e+01 0.00000000e+00] [ 7.38555725e-06 3.49007162e-05 3.09833789e+01]] Unrelaxed Cell: [[30.99241266 0. 0. ] [ 0. 30.99241266 0. ] [ 0. 0. 30.99241266]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.0004433703246605, 1.0004433703265363, 1.0004433703214772] Formation Energy By Size: [0.5290310793816957, 0.5243950355103948, 0.522216248261202] Relaxation Volume By Size: [25.907624719915475, 25.953318070431123, 26.002879945783206] [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: [1.00044337 1.00044337] Fitting Results: (array([ 1.00044337e+00, -5.56599501e-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: [0.52903108 0.52439504] Fitting Results: (array([0.51802684, 1.3755295 ]), 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: [25.90762472 25.95331807] Fitting Results: (array([ 26.01608366, -13.55736774]), 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: [1.00044337 1.00044337] Fitting Results: (array([1.00044337e+00, 2.95135785e-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: [0.52439504 0.52221625] Fitting Results: (array([0.51851059, 1.27103929]), 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: [25.95331807 26.00287995] Fitting Results: (array([ 26.08717416, -28.91291513]), 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: [1.00044337 1.00044337 1.00044337] Fitting Results: (array([1.00044337e+00, 4.61666040e-10]), array([1.02295472e-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: [0.52903108 0.52439504 0.52221625] Fitting Results: (array([0.51824371, 1.34519975]), array([9.07669947e-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: [25.90762472 25.95331807 26.00287995] Fitting Results: (array([ 26.04795336, -18.01453023]), array([0.00019602]), 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: [1.00044337 1.00044337 1.00044337] Fitting Results: (array([ 1.00044337e+00, 2.17648254e-08, -9.08156637e-08]), 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: [0.52903108 0.52439504 0.52221625] Fitting Results: (array([0.51901775, 0.71062939, 2.70518228]), 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: [25.90762472 25.95331807 26.00287995] Fitting Results: (array([ 26.16170452, -111.26896287, 397.54493997]), 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: [1.00044337 1.00044337 1.00044337] Fitting Results: (array([ 1.00044337e+00, 1.15335221e-08, -2.12895200e-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: [0.52903108 0.52439504 0.52221625] Fitting Results: (array([0.51887859, 1.01539554, 6.34164085]), 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: [25.90762472 25.95331807 26.00287995] Fitting Results: (array([ 26.14125362, -66.48150371, 931.94726654]), 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: [1.00044337 1.00044337 1.00044337] Fitting Results: (array([ 1.00044337e+00, 8.15667440e-09, -6.89902110e-07]), 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: [0.52903108 0.52439504 0.52221625] Fitting Results: (array([ 0.51878797, 1.11598379, 20.55054038]), 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: [25.90762472 25.95331807 26.00287995] Fitting Results: (array([ 26.12793706, -51.69937609, 3020.04171743]), 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: [[1.0004433703291131, 1.0004433703128728], [1.000443370321833], [1.000443370295847], [1.000443370300519], [1.0004433703035613]] Formation Energy Fits By Size: [[0.5180268433794869, 0.5185105943570634], [0.5182437077680868], [0.519017752640006], [0.5188785900142939], [0.5187879745047562]] Relaxation Volume Fits By Size: [[26.016083661798778, 26.087174158980456], [26.04795335906286], [26.161704518928993], [26.141253624337423], [26.127937058740603]] [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" 1.0004433703128728 "source-unit" "eV" "source-std-uncert-value" 0.00014192040998750702 } "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" 4.427487522363663 "source-unit" "angstrom" } "host-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "host-c" { "source-value" 4.427487522363663 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.000443370324446 "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" 4.427487522363663 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.427487522363663 "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" [ "Na" ] } } { "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" 0.5185105943570634 "source-unit" "eV" "source-std-uncert-value" 0.0005266411745471351 } "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" 4.427487522363663 "source-unit" "angstrom" } "host-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "host-c" { "source-value" 4.427487522363663 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.000443370324446 "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" 4.427487522363663 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.427487522363663 "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" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 26.087174158980456 "source-unit" "angstrom^3" "source-std-uncert-value" 0.07871753121672827 } "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" 4.427487522363663 "source-unit" "angstrom" } "host-b" { "source-value" 4.427487522363663 "source-unit" "angstrom" } "host-c" { "source-value" 4.427487522363663 "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" [ "Na" ] } } ]