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: Mg hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.729178331, 4.694111399710001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.64589165 0. 0. ] [-6.82294583 11.81768883 0. ] [ 0. 0. 23.470557 ]] Unrelaxed Cell Vector: [13.645891655, -6.8229458275, 11.817688830520076, 0.0, 0.0, 23.470556998550002] Unrelaxed Cell Energy: -161.094436008 Energy of Unrelaxed Cell With Vacancy: -161.094436008 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:31 -159.805681 0.0913 FIRE: 1 03:30:31 -159.806234 0.0876 FIRE: 2 03:30:31 -159.807251 0.0805 FIRE: 3 03:30:31 -159.808571 0.0703 FIRE: 4 03:30:31 -159.809996 0.0575 FIRE: 5 03:30:31 -159.811329 0.0429 FIRE: 6 03:30:31 -159.812416 0.0273 FIRE: 7 03:30:31 -159.813177 0.0169 FIRE: 8 03:30:31 -159.813648 0.0182 FIRE: 9 03:30:31 -159.813834 0.0169 FIRE: 10 03:30:31 -159.813857 0.0166 FIRE: 11 03:30:31 -159.813902 0.0160 FIRE: 12 03:30:31 -159.813965 0.0150 FIRE: 13 03:30:31 -159.814043 0.0137 FIRE: 14 03:30:31 -159.814128 0.0122 FIRE: 15 03:30:31 -159.814217 0.0109 FIRE: 16 03:30:31 -159.814303 0.0101 FIRE: 17 03:30:31 -159.814390 0.0092 FIRE: 18 03:30:31 -159.814469 0.0081 FIRE: 19 03:30:31 -159.814534 0.0068 FIRE: 20 03:30:31 -159.814581 0.0067 FIRE: 21 03:30:31 -159.814616 0.0077 FIRE: 22 03:30:31 -159.814650 0.0094 FIRE: 23 03:30:31 -159.814699 0.0099 FIRE: 24 03:30:31 -159.814768 0.0090 FIRE: 25 03:30:31 -159.814852 0.0065 FIRE: 26 03:30:31 -159.814927 0.0026 FIRE: 27 03:30:31 -159.814968 0.0037 FIRE: 28 03:30:31 -159.814972 0.0057 FIRE: 29 03:30:31 -159.814977 0.0055 FIRE: 30 03:30:31 -159.814986 0.0049 FIRE: 31 03:30:31 -159.814997 0.0041 FIRE: 32 03:30:31 -159.815009 0.0032 FIRE: 33 03:30:31 -159.815020 0.0021 FIRE: 34 03:30:31 -159.815028 0.0015 FIRE: 35 03:30:31 -159.815032 0.0013 FIRE: 36 03:30:31 -159.815034 0.0017 FIRE: 37 03:30:31 -159.815036 0.0021 FIRE: 38 03:30:31 -159.815038 0.0023 FIRE: 39 03:30:31 -159.815042 0.0023 FIRE: 40 03:30:31 -159.815048 0.0017 FIRE: 41 03:30:31 -159.815052 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.824670 Iterations: 229 Function evaluations: 459 Current VFE: -1.82467001475 Energy of Supercell: -161.094436008 Unrelaxed Cell Volume: 3784.93011891 Current Relaxed Cell Volume: 3646.77157181 Current Relaxation Volume: 138.158547106 Current Cell: [[ 1.37120606e+01 0.00000000e+00 0.00000000e+00] [-6.85603049e+00 1.18749927e+01 0.00000000e+00] [ 6.95367747e-05 1.07481470e-04 2.23961045e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:42 -162.274728 0.0786 FIRE: 1 03:30:42 -162.275125 0.0756 FIRE: 2 03:30:42 -162.275860 0.0697 FIRE: 3 03:30:42 -162.276830 0.0612 FIRE: 4 03:30:42 -162.277904 0.0509 FIRE: 5 03:30:42 -162.278951 0.0395 FIRE: 6 03:30:42 -162.279865 0.0283 FIRE: 7 03:30:42 -162.280587 0.0192 FIRE: 8 03:30:42 -162.281152 0.0160 FIRE: 9 03:30:42 -162.281538 0.0167 FIRE: 10 03:30:42 -162.281759 0.0193 FIRE: 11 03:30:42 -162.281843 0.0199 FIRE: 12 03:30:42 -162.281869 0.0194 FIRE: 13 03:30:42 -162.281918 0.0185 FIRE: 14 03:30:42 -162.281988 0.0172 FIRE: 15 03:30:42 -162.282072 0.0154 FIRE: 16 03:30:42 -162.282165 0.0134 FIRE: 17 03:30:42 -162.282260 0.0110 FIRE: 18 03:30:42 -162.282350 0.0084 FIRE: 19 03:30:42 -162.282437 0.0054 FIRE: 20 03:30:42 -162.282512 0.0041 FIRE: 21 03:30:42 -162.282566 0.0032 FIRE: 22 03:30:42 -162.282592 0.0046 FIRE: 23 03:30:42 -162.282594 0.0071 FIRE: 24 03:30:42 -162.282596 0.0070 FIRE: 25 03:30:42 -162.282600 0.0068 FIRE: 26 03:30:42 -162.282605 0.0066 FIRE: 27 03:30:42 -162.282612 0.0062 FIRE: 28 03:30:42 -162.282619 0.0057 FIRE: 29 03:30:42 -162.282627 0.0052 FIRE: 30 03:30:42 -162.282636 0.0046 FIRE: 31 03:30:42 -162.282645 0.0039 FIRE: 32 03:30:42 -162.282654 0.0030 FIRE: 33 03:30:42 -162.282663 0.0021 FIRE: 34 03:30:42 -162.282671 0.0014 FIRE: 35 03:30:42 -162.282677 0.0019 FIRE: 36 03:30:42 -162.282681 0.0023 FIRE: 37 03:30:42 -162.282685 0.0025 FIRE: 38 03:30:42 -162.282688 0.0024 FIRE: 39 03:30:42 -162.282693 0.0022 FIRE: 40 03:30:42 -162.282697 0.0018 FIRE: 41 03:30:42 -162.282701 0.0010 FIRE: 42 03:30:42 -162.282702 0.0006 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.832673 Iterations: 191 Function evaluations: 409 Current VFE: -1.8326731607 Energy of Supercell: -161.094436008 Unrelaxed Cell Volume: 3784.93011891 Current Relaxed Cell Volume: 3646.43041937 Current Relaxation Volume: 138.499699547 Current Cell: [[ 1.37124650e+01 0.00000000e+00 0.00000000e+00] [-6.85623280e+00 1.18753430e+01 0.00000000e+00] [ 7.12328866e-05 1.07513339e-04 2.23926883e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:30:53 -162.282731 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.832673 Iterations: 259 Function evaluations: 499 Step Time Energy fmax FIRE: 0 03:31:04 -162.282731 0.0006 FIRE: 1 03:31:04 -162.282732 0.0006 FIRE: 2 03:31:04 -162.282732 0.0005 FIRE: 3 03:31:04 -162.282733 0.0005 FIRE: 4 03:31:04 -162.282733 0.0004 FIRE: 5 03:31:04 -162.282734 0.0003 FIRE: 6 03:31:04 -162.282734 0.0003 FIRE: 7 03:31:04 -162.282734 0.0004 FIRE: 8 03:31:04 -162.282735 0.0004 FIRE: 9 03:31:04 -162.282735 0.0003 FIRE: 10 03:31:04 -162.282735 0.0003 FIRE: 11 03:31:04 -162.282735 0.0003 FIRE: 12 03:31:04 -162.282735 0.0003 FIRE: 13 03:31:04 -162.282735 0.0003 FIRE: 14 03:31:04 -162.282735 0.0002 FIRE: 15 03:31:04 -162.282735 0.0002 FIRE: 16 03:31:04 -162.282735 0.0002 FIRE: 17 03:31:04 -162.282735 0.0002 FIRE: 18 03:31:04 -162.282735 0.0001 FIRE: 19 03:31:04 -162.282735 0.0001 Optimization terminated successfully. Current function value: -1.832677 Iterations: 319 Function evaluations: 638 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -1.83267674063 Vacancy Formation Energy (unrelaxed): 0.644377744034 Unrelaxed Cell Volume: 3784.93011891 Relaxed Cell Volume: 3646.43041937 Relaxation Volume: 138.499699547 Relaxed Cell Vector: [13.712463167528382, -6.85623140635847, 11.875340801189912, -1.828145557867856e-07, 9.133626829836811e-07, 22.392702712937492] Unrelaxed Cell Vector: [13.645891655, -6.8229458275, 11.817688830520076, 0.0, 0.0, 23.470556998550002] Relaxed Cell: [[ 1.37124632e+01 0.00000000e+00 0.00000000e+00] [-6.85623141e+00 1.18753408e+01 0.00000000e+00] [-1.82814556e-07 9.13362683e-07 2.23927027e+01]] Unrelaxed Cell: [[13.64589165 0. 0. ] [-6.82294583 11.81768883 0. ] [ 0. 0. 23.470557 ]] Supercell Size: 6 Unrelaxed Cell: [[16.37506999 0. 0. ] [-8.18753499 14.1812266 0. ] [ 0. 0. 28.1646684 ]] Unrelaxed Cell Vector: [16.375069986, -8.187534993, 14.181226596624093, 0.0, 0.0, 28.164668398260005] Unrelaxed Cell Energy: -278.371185422 Energy of Unrelaxed Cell With Vacancy: -278.371185422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:31:19 -277.082430 0.0913 FIRE: 1 03:31:19 -277.082983 0.0876 FIRE: 2 03:31:19 -277.084001 0.0805 FIRE: 3 03:31:19 -277.085322 0.0702 FIRE: 4 03:31:19 -277.086747 0.0575 FIRE: 5 03:31:19 -277.088081 0.0428 FIRE: 6 03:31:19 -277.089169 0.0273 FIRE: 7 03:31:19 -277.089935 0.0183 FIRE: 8 03:31:19 -277.090425 0.0185 FIRE: 9 03:31:19 -277.090658 0.0169 FIRE: 10 03:31:19 -277.090725 0.0261 FIRE: 11 03:31:19 -277.090761 0.0255 FIRE: 12 03:31:19 -277.090831 0.0243 FIRE: 13 03:31:19 -277.090928 0.0225 FIRE: 14 03:31:19 -277.091045 0.0203 FIRE: 15 03:31:19 -277.091173 0.0175 FIRE: 16 03:31:19 -277.091301 0.0144 FIRE: 17 03:31:19 -277.091421 0.0109 FIRE: 18 03:31:19 -277.091534 0.0071 FIRE: 19 03:31:19 -277.091626 0.0064 FIRE: 20 03:31:19 -277.091687 0.0064 FIRE: 21 03:31:19 -277.091713 0.0070 FIRE: 22 03:31:19 -277.091717 0.0106 FIRE: 23 03:31:19 -277.091721 0.0104 FIRE: 24 03:31:19 -277.091728 0.0101 FIRE: 25 03:31:19 -277.091739 0.0097 FIRE: 26 03:31:19 -277.091752 0.0091 FIRE: 27 03:31:19 -277.091768 0.0084 FIRE: 28 03:31:19 -277.091785 0.0076 FIRE: 29 03:31:19 -277.091802 0.0067 FIRE: 30 03:31:19 -277.091821 0.0056 FIRE: 31 03:31:19 -277.091841 0.0045 FIRE: 32 03:31:19 -277.091862 0.0042 FIRE: 33 03:31:19 -277.091881 0.0038 FIRE: 34 03:31:19 -277.091898 0.0034 FIRE: 35 03:31:19 -277.091915 0.0031 FIRE: 36 03:31:19 -277.091932 0.0030 FIRE: 37 03:31:19 -277.091953 0.0037 FIRE: 38 03:31:19 -277.091981 0.0038 FIRE: 39 03:31:19 -277.092013 0.0032 FIRE: 40 03:31:19 -277.092048 0.0019 FIRE: 41 03:31:19 -277.092078 0.0013 FIRE: 42 03:31:19 -277.092098 0.0017 FIRE: 43 03:31:19 -277.092111 0.0025 FIRE: 44 03:31:19 -277.092121 0.0021 FIRE: 45 03:31:19 -277.092129 0.0017 FIRE: 46 03:31:19 -277.092130 0.0016 FIRE: 47 03:31:19 -277.092132 0.0013 FIRE: 48 03:31:19 -277.092134 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.635417 Iterations: 224 Function evaluations: 453 Current VFE: -3.63541735186 Energy of Supercell: -278.371185422 Unrelaxed Cell Volume: 6540.35924548 Current Relaxed Cell Volume: 6301.78036257 Current Relaxation Volume: 238.578882919 Current Cell: [[ 1.64549702e+01 0.00000000e+00 0.00000000e+00] [-8.22748523e+00 1.42504225e+01 0.00000000e+00] [ 6.35136564e-05 1.13513581e-04 2.68743780e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:31:34 -281.362225 0.0807 FIRE: 1 03:31:34 -281.362645 0.0776 FIRE: 2 03:31:34 -281.363425 0.0716 FIRE: 3 03:31:34 -281.364457 0.0632 FIRE: 4 03:31:34 -281.365609 0.0528 FIRE: 5 03:31:34 -281.366743 0.0413 FIRE: 6 03:31:34 -281.367750 0.0298 FIRE: 7 03:31:34 -281.368564 0.0203 FIRE: 8 03:31:35 -281.369223 0.0168 FIRE: 9 03:31:35 -281.369697 0.0172 FIRE: 10 03:31:35 -281.369989 0.0189 FIRE: 11 03:31:35 -281.370115 0.0197 FIRE: 12 03:31:35 -281.370141 0.0192 FIRE: 13 03:31:35 -281.370191 0.0183 FIRE: 14 03:31:35 -281.370261 0.0170 FIRE: 15 03:31:35 -281.370346 0.0152 FIRE: 16 03:31:35 -281.370439 0.0132 FIRE: 17 03:31:35 -281.370535 0.0108 FIRE: 18 03:31:35 -281.370628 0.0082 FIRE: 19 03:31:35 -281.370719 0.0054 FIRE: 20 03:31:35 -281.370800 0.0043 FIRE: 21 03:31:35 -281.370863 0.0033 FIRE: 22 03:31:35 -281.370904 0.0047 FIRE: 23 03:31:35 -281.370925 0.0072 FIRE: 24 03:31:35 -281.370939 0.0087 FIRE: 25 03:31:35 -281.370942 0.0086 FIRE: 26 03:31:35 -281.370948 0.0083 FIRE: 27 03:31:35 -281.370957 0.0079 FIRE: 28 03:31:35 -281.370969 0.0074 FIRE: 29 03:31:35 -281.370982 0.0067 FIRE: 30 03:31:35 -281.370996 0.0060 FIRE: 31 03:31:35 -281.371010 0.0052 FIRE: 32 03:31:35 -281.371024 0.0042 FIRE: 33 03:31:35 -281.371039 0.0031 FIRE: 34 03:31:35 -281.371052 0.0019 FIRE: 35 03:31:35 -281.371064 0.0018 FIRE: 36 03:31:35 -281.371072 0.0024 FIRE: 37 03:31:35 -281.371079 0.0028 FIRE: 38 03:31:35 -281.371086 0.0029 FIRE: 39 03:31:35 -281.371094 0.0029 FIRE: 40 03:31:35 -281.371104 0.0025 FIRE: 41 03:31:35 -281.371116 0.0018 FIRE: 42 03:31:35 -281.371124 0.0007 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.644335 Iterations: 191 Function evaluations: 400 Current VFE: -3.64433549893 Energy of Supercell: -278.371185422 Unrelaxed Cell Volume: 6540.35924548 Current Relaxed Cell Volume: 6301.42072638 Current Relaxation Volume: 238.9385191 Current Cell: [[ 1.64552774e+01 0.00000000e+00 0.00000000e+00] [-8.22763850e+00 1.42506888e+01 0.00000000e+00] [ 6.47829550e-05 1.13593822e-04 2.68718405e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:31:46 -281.371143 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.644336 Iterations: 276 Function evaluations: 532 Step Time Energy fmax FIRE: 0 03:32:04 -281.371143 0.0007 FIRE: 1 03:32:04 -281.371144 0.0007 FIRE: 2 03:32:04 -281.371144 0.0006 FIRE: 3 03:32:04 -281.371145 0.0006 FIRE: 4 03:32:04 -281.371146 0.0005 FIRE: 5 03:32:04 -281.371147 0.0005 FIRE: 6 03:32:04 -281.371148 0.0004 FIRE: 7 03:32:04 -281.371149 0.0004 FIRE: 8 03:32:04 -281.371149 0.0003 FIRE: 9 03:32:04 -281.371149 0.0002 FIRE: 10 03:32:04 -281.371149 0.0002 FIRE: 11 03:32:04 -281.371149 0.0002 FIRE: 12 03:32:04 -281.371149 0.0002 FIRE: 13 03:32:04 -281.371149 0.0001 FIRE: 14 03:32:04 -281.371149 0.0001 FIRE: 15 03:32:04 -281.371149 0.0001 FIRE: 16 03:32:04 -281.371149 0.0001 FIRE: 17 03:32:04 -281.371149 0.0001 FIRE: 18 03:32:04 -281.371150 0.0001 FIRE: 19 03:32:04 -281.371150 0.0001 Optimization terminated successfully. Current function value: -3.644342 Iterations: 393 Function evaluations: 750 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -3.64434196467 Vacancy Formation Energy (unrelaxed): 0.644377744031 Unrelaxed Cell Volume: 6540.35924548 Relaxed Cell Volume: 6301.42072638 Relaxation Volume: 238.9385191 Relaxed Cell Vector: [16.455272761202682, -8.227636450687136, 14.250684904487223, 1.0823210648706025e-07, 3.8906548929912786e-07, 26.871862229234544] Unrelaxed Cell Vector: [16.375069986, -8.187534993, 14.181226596624093, 0.0, 0.0, 28.164668398260005] Relaxed Cell: [[ 1.64552728e+01 0.00000000e+00 0.00000000e+00] [-8.22763645e+00 1.42506849e+01 0.00000000e+00] [ 1.08232106e-07 3.89065489e-07 2.68718622e+01]] Unrelaxed Cell: [[16.37506999 0. 0. ] [-8.18753499 14.1812266 0. ] [ 0. 0. 28.1646684 ]] Supercell Size: 7 Unrelaxed Cell: [[19.10424832 0. 0. ] [-9.55212416 16.54476436 0. ] [ 0. 0. 32.8587798 ]] Unrelaxed Cell Vector: [19.104248317, -9.5521241585, 16.544764362728106, 0.0, 0.0, 32.85877979797] Unrelaxed Cell Energy: -442.043132406 Energy of Unrelaxed Cell With Vacancy: -442.043132406 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:32:26 -440.754377 0.0913 FIRE: 1 03:32:26 -440.754930 0.0876 FIRE: 2 03:32:26 -440.755948 0.0805 FIRE: 3 03:32:26 -440.757269 0.0702 FIRE: 4 03:32:26 -440.758694 0.0575 FIRE: 5 03:32:26 -440.760028 0.0428 FIRE: 6 03:32:26 -440.761117 0.0272 FIRE: 7 03:32:26 -440.761883 0.0182 FIRE: 8 03:32:26 -440.762375 0.0185 FIRE: 9 03:32:26 -440.762613 0.0168 FIRE: 10 03:32:26 -440.762693 0.0261 FIRE: 11 03:32:26 -440.762731 0.0255 FIRE: 12 03:32:26 -440.762803 0.0243 FIRE: 13 03:32:27 -440.762904 0.0226 FIRE: 14 03:32:27 -440.763026 0.0203 FIRE: 15 03:32:27 -440.763159 0.0175 FIRE: 16 03:32:27 -440.763295 0.0144 FIRE: 17 03:32:27 -440.763422 0.0109 FIRE: 18 03:32:27 -440.763545 0.0071 FIRE: 19 03:32:27 -440.763648 0.0064 FIRE: 20 03:32:27 -440.763720 0.0064 FIRE: 21 03:32:27 -440.763758 0.0072 FIRE: 22 03:32:27 -440.763771 0.0109 FIRE: 23 03:32:27 -440.763775 0.0107 FIRE: 24 03:32:27 -440.763782 0.0104 FIRE: 25 03:32:27 -440.763793 0.0100 FIRE: 26 03:32:27 -440.763806 0.0094 FIRE: 27 03:32:27 -440.763821 0.0088 FIRE: 28 03:32:27 -440.763838 0.0080 FIRE: 29 03:32:27 -440.763855 0.0071 FIRE: 30 03:32:27 -440.763875 0.0060 FIRE: 31 03:32:27 -440.763896 0.0048 FIRE: 32 03:32:27 -440.763917 0.0042 FIRE: 33 03:32:27 -440.763937 0.0039 FIRE: 34 03:32:27 -440.763957 0.0035 FIRE: 35 03:32:27 -440.763976 0.0032 FIRE: 36 03:32:27 -440.763997 0.0031 FIRE: 37 03:32:27 -440.764021 0.0033 FIRE: 38 03:32:27 -440.764051 0.0035 FIRE: 39 03:32:27 -440.764086 0.0030 FIRE: 40 03:32:27 -440.764122 0.0018 FIRE: 41 03:32:27 -440.764153 0.0014 FIRE: 42 03:32:27 -440.764177 0.0017 FIRE: 43 03:32:27 -440.764195 0.0021 FIRE: 44 03:32:27 -440.764210 0.0017 FIRE: 45 03:32:27 -440.764221 0.0017 FIRE: 46 03:32:27 -440.764226 0.0016 FIRE: 47 03:32:27 -440.764227 0.0016 FIRE: 48 03:32:27 -440.764230 0.0015 FIRE: 49 03:32:27 -440.764233 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.163478 Iterations: 228 Function evaluations: 466 Current VFE: -6.16347760708 Energy of Supercell: -442.043132406 Unrelaxed Cell Volume: 10385.8482463 Current Relaxed Cell Volume: 10007.0997089 Current Relaxation Volume: 378.748537357 Current Cell: [[ 1.91977838e+01 0.00000000e+00 0.00000000e+00] [-9.59889202e+00 1.66257678e+01 0.00000000e+00] [ 6.17768692e-05 1.15566492e-04 3.13527341e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:32:46 -447.562232 0.0805 FIRE: 1 03:32:46 -447.562653 0.0774 FIRE: 2 03:32:46 -447.563436 0.0715 FIRE: 3 03:32:46 -447.564474 0.0631 FIRE: 4 03:32:46 -447.565634 0.0528 FIRE: 5 03:32:46 -447.566781 0.0413 FIRE: 6 03:32:46 -447.567806 0.0300 FIRE: 7 03:32:46 -447.568642 0.0206 FIRE: 8 03:32:46 -447.569328 0.0170 FIRE: 9 03:32:46 -447.569832 0.0174 FIRE: 10 03:32:46 -447.570153 0.0187 FIRE: 11 03:32:46 -447.570302 0.0193 FIRE: 12 03:32:46 -447.570328 0.0189 FIRE: 13 03:32:46 -447.570377 0.0180 FIRE: 14 03:32:46 -447.570445 0.0167 FIRE: 15 03:32:46 -447.570529 0.0149 FIRE: 16 03:32:46 -447.570621 0.0129 FIRE: 17 03:32:46 -447.570716 0.0106 FIRE: 18 03:32:46 -447.570807 0.0080 FIRE: 19 03:32:46 -447.570896 0.0055 FIRE: 20 03:32:46 -447.570977 0.0043 FIRE: 21 03:32:46 -447.571040 0.0034 FIRE: 22 03:32:46 -447.571083 0.0047 FIRE: 23 03:32:46 -447.571108 0.0072 FIRE: 24 03:32:46 -447.571126 0.0087 FIRE: 25 03:32:46 -447.571150 0.0090 FIRE: 26 03:32:46 -447.571187 0.0080 FIRE: 27 03:32:46 -447.571234 0.0058 FIRE: 28 03:32:46 -447.571281 0.0029 FIRE: 29 03:32:46 -447.571312 0.0018 FIRE: 30 03:32:46 -447.571316 0.0032 FIRE: 31 03:32:46 -447.571320 0.0030 FIRE: 32 03:32:46 -447.571328 0.0026 FIRE: 33 03:32:46 -447.571337 0.0021 FIRE: 34 03:32:46 -447.571346 0.0014 FIRE: 35 03:32:46 -447.571354 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.172613 Iterations: 184 Function evaluations: 400 Current VFE: -6.1726125096 Energy of Supercell: -442.043132406 Unrelaxed Cell Volume: 10385.8482463 Current Relaxed Cell Volume: 10006.7409592 Current Relaxation Volume: 379.107287083 Current Cell: [[ 1.91980228e+01 0.00000000e+00 0.00000000e+00] [-9.59901101e+00 1.66259762e+01 0.00000000e+00] [ 6.29384580e-05 1.16451250e-04 3.13508268e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:33:00 -447.571367 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.172613 Iterations: 243 Function evaluations: 479 Step Time Energy fmax FIRE: 0 03:33:19 -447.571367 0.0007 FIRE: 1 03:33:19 -447.571368 0.0007 FIRE: 2 03:33:19 -447.571369 0.0007 FIRE: 3 03:33:20 -447.571370 0.0006 FIRE: 4 03:33:20 -447.571372 0.0006 FIRE: 5 03:33:20 -447.571374 0.0005 FIRE: 6 03:33:20 -447.571376 0.0005 FIRE: 7 03:33:20 -447.571378 0.0004 FIRE: 8 03:33:20 -447.571380 0.0004 FIRE: 9 03:33:20 -447.571381 0.0005 FIRE: 10 03:33:20 -447.571383 0.0006 FIRE: 11 03:33:20 -447.571384 0.0006 FIRE: 12 03:33:20 -447.571385 0.0005 FIRE: 13 03:33:20 -447.571385 0.0003 FIRE: 14 03:33:20 -447.571385 0.0003 FIRE: 15 03:33:20 -447.571385 0.0003 FIRE: 16 03:33:20 -447.571385 0.0002 FIRE: 17 03:33:20 -447.571385 0.0002 FIRE: 18 03:33:20 -447.571386 0.0002 FIRE: 19 03:33:20 -447.571386 0.0002 Optimization terminated successfully. Current function value: -6.172631 Iterations: 344 Function evaluations: 691 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -6.1726312191 Vacancy Formation Energy (unrelaxed): 0.644377744031 Unrelaxed Cell Volume: 10385.8482463 Relaxed Cell Volume: 10006.7409592 Relaxation Volume: 379.107287083 Relaxed Cell Vector: [19.198018063098296, -9.599008683401369, 16.625971442896592, 4.147365704605668e-07, 1.9673332113126124e-06, 31.350843259235152] Unrelaxed Cell Vector: [19.104248317, -9.5521241585, 16.544764362728106, 0.0, 0.0, 32.85877979797] Relaxed Cell: [[ 1.91980181e+01 0.00000000e+00 0.00000000e+00] [-9.59900868e+00 1.66259714e+01 0.00000000e+00] [ 4.14736570e-07 1.96733321e-06 3.13508433e+01]] Unrelaxed Cell: [[19.10424832 0. 0. ] [-9.55212416 16.54476436 0. ] [ 0. 0. 32.8587798 ]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.6443777440335339, 0.6443777440309759, 0.6443777440313738] Formation Energy By Size: [-1.8326767406285285, -3.6443419646661823, -6.17263121909906] Relaxation Volume By Size: [138.49969954689686, 238.9385190998255, 379.1072870832286] [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: [0.64437774 0.64437774] Fitting Results: (array([6.44377744e-01, 7.58918856e-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: [-1.83267674 -3.64434196] Fitting Results: (array([ -6.1328931 , 537.52704449]), 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: [138.49969955 238.9385191 ] Fitting Results: (array([ 376.90393057, -29800.52887834]), 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: [0.64437774 0.64437774] Fitting Results: (array([ 6.44377744e-01, -2.32100453e-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: [-3.64434196 -6.17263122] Fitting Results: (array([ -10.47271373, 1474.92830144]), 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: [238.9385191 379.10728708] Fitting Results: (array([ 617.50456176, -81770.26521539]), 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: [0.64437774 0.64437774 0.64437774] Fitting Results: (array([6.44377744e-01, 4.71257105e-10]), array([8.16518447e-25]), 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: [-1.83267674 -3.64434196 -6.17263122] Fitting Results: (array([ -8.07842415, 809.62087604]), array([0.73051276]), 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: [138.49969955 238.9385191 379.10728708] Fitting Results: (array([ 484.76460931, -44885.47204376]), array([2245.31754173]), 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: [0.64437774 0.64437774 0.64437774] Fitting Results: (array([ 6.44377744e-01, -5.54738904e-09, 2.56575720e-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: [-1.83267674 -3.64434196 -6.17263122] Fitting Results: (array([-1.50225257e+01, 6.50247051e+03, -2.42686970e+04]), 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: [138.49969955 238.9385191 379.10728708] Fitting Results: (array([ 8.69747159e+02, -3.60498335e+05, 1.34546201e+06]), 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: [0.64437774 0.64437774 0.64437774] Fitting Results: (array([ 6.44377744e-01, -2.65680400e-09, 6.01479272e-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: [-1.83267674 -3.64434196 -6.17263122] Fitting Results: (array([-1.37740717e+01, 3.76835629e+03, -5.68920480e+04]), 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: [138.49969955 238.9385191 379.10728708] Fitting Results: (array([ 8.00532590e+02, -2.08918428e+05, 3.15410793e+06]), 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: [0.64437774 0.64437774 0.64437774] Fitting Results: (array([ 6.44377744e-01, -1.70276468e-09, 1.94913656e-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: [-1.83267674 -3.64434196 -6.17263122] Fitting Results: (array([-1.29611430e+01, 2.86596026e+03, -1.84362747e+05]), 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: [138.49969955 238.9385191 379.10728708] Fitting Results: (array([ 7.55463639e+02, -1.58889390e+05, 1.02211121e+07]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.6443777440274624, 0.6443777440320505]) list([0.6443777440295193]) list([0.6443777440368605]) list([0.6443777440355406]) list([0.6443777440346814])] Formation Energy Fits By Size: [list([-6.132893096586035, -10.47271373057545]) list([-8.078424148819254]) list([-15.022525685564341]) list([-13.77407170295666]) list([-12.961142993184044])] Relaxation Volume Fits By Size: [list([376.9039305736284, 617.5045617636623]) list([484.7646093079065]) list([869.7471589790199]) list([800.5325896314856]) list([755.4636392808825])] [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" 0.6443777440320505 "source-unit" "eV" "source-std-uncert-value" 1.870949785143301e-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" [ "hcp" ] } "host-a" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-c" { "source-value" 4.694111399710001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.6443777440330047 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.729178331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.694111399710001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" -10.47271373057545 "source-unit" "eV" "source-std-uncert-value" 4.5498119550273595 } "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" [ "hcp" ] } "host-a" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-c" { "source-value" 4.694111399710001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.6443777440330047 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.729178331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.694111399710001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 617.5045617636623 "source-unit" "angstrom^3" "source-std-uncert-value" 252.24259721537967 } "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" [ "hcp" ] } "host-a" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-b" { "source-value" 2.729178331 "source-unit" "angstrom" } "host-c" { "source-value" 4.694111399710001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } ]