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: Co hcp MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 [2.50016216872027, 4.082747725049898] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50081084 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Unrelaxed Cell Vector: [12.50081084360135, -6.250405421800675, 10.826019758462749, 0.0, 0.0, 20.41373862524949] Unrelaxed Cell Energy: -1102.2951957172916 Energy of Unrelaxed Cell With Vacancy: -1102.2951957172916 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:52 -1096.374114* 0.1722 FIRE: 1 13:31:52 -1096.379370* 0.1608 FIRE: 2 13:31:52 -1096.388462* 0.1385 FIRE: 3 13:31:52 -1096.398978* 0.1068 FIRE: 4 13:31:52 -1096.408247* 0.0678 FIRE: 5 13:31:52 -1096.414164* 0.0301 FIRE: 6 13:31:52 -1096.415960* 0.0256 FIRE: 7 13:31:52 -1096.416046* 0.0249 FIRE: 8 13:31:52 -1096.416211* 0.0234 FIRE: 9 13:31:52 -1096.416439* 0.0213 FIRE: 10 13:31:52 -1096.416710* 0.0189 FIRE: 11 13:31:52 -1096.417001* 0.0168 FIRE: 12 13:31:52 -1096.417288* 0.0149 FIRE: 13 13:31:52 -1096.417550* 0.0129 FIRE: 14 13:31:52 -1096.417793* 0.0107 FIRE: 15 13:31:52 -1096.417993* 0.0082 FIRE: 16 13:31:52 -1096.418139* 0.0092 FIRE: 17 13:31:52 -1096.418242* 0.0108 FIRE: 18 13:31:52 -1096.418335* 0.0126 FIRE: 19 13:31:52 -1096.418450* 0.0132 FIRE: 20 13:31:52 -1096.418597* 0.0118 FIRE: 21 13:31:52 -1096.418746* 0.0085 FIRE: 22 13:31:53 -1096.418826* 0.0047 FIRE: 23 13:31:53 -1096.418831* 0.0046 FIRE: 24 13:31:53 -1096.418841* 0.0044 FIRE: 25 13:31:53 -1096.418854* 0.0040 FIRE: 26 13:31:53 -1096.418869* 0.0036 FIRE: 27 13:31:53 -1096.418884* 0.0030 FIRE: 28 13:31:53 -1096.418898* 0.0024 FIRE: 29 13:31:53 -1096.418909* 0.0018 FIRE: 30 13:31:53 -1096.418916* 0.0012 FIRE: 31 13:31:53 -1096.418920* 0.0012 FIRE: 32 13:31:53 -1096.418919* 0.0017 FIRE: 33 13:31:53 -1096.418919* 0.0016 FIRE: 34 13:31:53 -1096.418919* 0.0016 FIRE: 35 13:31:53 -1096.418920* 0.0015 FIRE: 36 13:31:53 -1096.418920* 0.0014 FIRE: 37 13:31:53 -1096.418921* 0.0013 FIRE: 38 13:31:53 -1096.418922* 0.0012 FIRE: 39 13:31:53 -1096.418923* 0.0011 FIRE: 40 13:31:53 -1096.418923* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454598 Iterations: 210 Function evaluations: 449 Current VFE: 1.454598063616686 Energy of Supercell: -1102.2951957172916 Unrelaxed Cell Volume: 2762.6734173241102 Current Relaxed Cell Volume: 2758.2571487010327 Current Relaxation Volume: 4.416268623077485 Current Cell: [[ 1.25049061e+01 0.00000000e+00 0.00000000e+00] [-6.25245289e+00 1.08295662e+01 0.00000000e+00] [ 7.09271992e-05 2.79434403e-05 2.03677594e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:57 -1096.431417* 0.0061 FIRE: 1 13:31:57 -1096.431420* 0.0057 FIRE: 2 13:31:57 -1096.431424* 0.0048 FIRE: 3 13:31:57 -1096.431429* 0.0037 FIRE: 4 13:31:57 -1096.431434* 0.0023 FIRE: 5 13:31:57 -1096.431437* 0.0012 FIRE: 6 13:31:57 -1096.431438* 0.0012 FIRE: 7 13:31:57 -1096.431438* 0.0018 FIRE: 8 13:31:57 -1096.431438* 0.0018 FIRE: 9 13:31:57 -1096.431438* 0.0017 FIRE: 10 13:31:57 -1096.431438* 0.0016 FIRE: 11 13:31:57 -1096.431439* 0.0014 FIRE: 12 13:31:57 -1096.431439* 0.0012 FIRE: 13 13:31:57 -1096.431439* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454576 Iterations: 255 Function evaluations: 490 Current VFE: 1.4545756675936445 Energy of Supercell: -1102.2951957172916 Unrelaxed Cell Volume: 2762.6734173241102 Current Relaxed Cell Volume: 2758.2480472017382 Current Relaxation Volume: 4.425370122371987 Current Cell: [[ 1.25049135e+01 0.00000000e+00 0.00000000e+00] [-6.25245707e+00 1.08295726e+01 0.00000000e+00] [ 1.65602972e-05 4.73483694e-05 2.03676683e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:01 -1096.431439* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454576 Iterations: 288 Function evaluations: 533 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:05 -1096.431439* 0.0010 FIRE: 1 13:32:05 -1096.431439* 0.0009 FIRE: 2 13:32:05 -1096.431440* 0.0008 FIRE: 3 13:32:05 -1096.431440* 0.0006 FIRE: 4 13:32:05 -1096.431440* 0.0004 FIRE: 5 13:32:05 -1096.431440* 0.0002 FIRE: 6 13:32:05 -1096.431440* 0.0003 FIRE: 7 13:32:05 -1096.431440* 0.0003 FIRE: 8 13:32:05 -1096.431440* 0.0003 FIRE: 9 13:32:05 -1096.431440* 0.0003 FIRE: 10 13:32:05 -1096.431440* 0.0003 FIRE: 11 13:32:05 -1096.431440* 0.0002 FIRE: 12 13:32:05 -1096.431440* 0.0002 FIRE: 13 13:32:05 -1096.431440* 0.0001 FIRE: 14 13:32:05 -1096.431440* 0.0001 FIRE: 15 13:32:05 -1096.431440* 0.0001 FIRE: 16 13:32:06 -1096.431440* 0.0001 FIRE: 17 13:32:06 -1096.431440* 0.0001 FIRE: 18 13:32:06 -1096.431440* 0.0001 FIRE: 19 13:32:06 -1096.431440* 0.0001 FIRE: 20 13:32:06 -1096.431440* 0.0001 Optimization terminated successfully. Current function value: 1.454575 Iterations: 400 Function evaluations: 752 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4545748255359285 Vacancy Formation Energy (unrelaxed): 1.5119010499172418 Unrelaxed Cell Volume: 2762.6734173241102 Relaxed Cell Volume: 2758.2480472017382 Relaxation Volume: 4.425370122371987 Relaxed Cell Vector: [12.504914719171234, -6.252457538646907, 10.829573417866014, 7.383473453027045e-07, 3.3196654536026408e-06, 20.36767188321535] Unrelaxed Cell Vector: [12.50081084360135, -6.250405421800675, 10.826019758462749, 0.0, 0.0, 20.41373862524949] Relaxed Cell: [[ 1.25049147e+01 0.00000000e+00 0.00000000e+00] [-6.25245754e+00 1.08295734e+01 0.00000000e+00] [ 7.38347345e-07 3.31966545e-06 2.03676719e+01]] Unrelaxed Cell: [[12.50081084 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Supercell Size: 6 Unrelaxed Cell: [[15.00097301 0. 0. ] [-7.50048651 12.99122371 0. ] [ 0. 0. 24.49648635]] Unrelaxed Cell Vector: [15.000973012321621, -7.500486506160811, 12.991223710155298, 0.0, 0.0, 24.496486350299385] Unrelaxed Cell Energy: -1904.766098199415 Energy of Unrelaxed Cell With Vacancy: -1904.766098199415 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -1898.845016* 0.1722 FIRE: 1 13:32:12 -1898.850275* 0.1608 FIRE: 2 13:32:12 -1898.859389* 0.1386 FIRE: 3 13:32:12 -1898.869980* 0.1070 FIRE: 4 13:32:12 -1898.879417* 0.0684 FIRE: 5 13:32:12 -1898.885645* 0.0320 FIRE: 6 13:32:12 -1898.887929* 0.0252 FIRE: 7 13:32:12 -1898.887211* 0.0511 FIRE: 8 13:32:12 -1898.887370* 0.0499 FIRE: 9 13:32:12 -1898.887675* 0.0477 FIRE: 10 13:32:12 -1898.888097* 0.0444 FIRE: 11 13:32:12 -1898.888598* 0.0401 FIRE: 12 13:32:12 -1898.889135* 0.0349 FIRE: 13 13:32:12 -1898.889660* 0.0290 FIRE: 14 13:32:12 -1898.890131* 0.0225 FIRE: 15 13:32:12 -1898.890543* 0.0149 FIRE: 16 13:32:12 -1898.890833* 0.0064 FIRE: 17 13:32:12 -1898.890949* 0.0067 FIRE: 18 13:32:12 -1898.890900* 0.0128 FIRE: 19 13:32:12 -1898.890909* 0.0127 FIRE: 20 13:32:12 -1898.890925* 0.0124 FIRE: 21 13:32:12 -1898.890948* 0.0120 FIRE: 22 13:32:12 -1898.890978* 0.0114 FIRE: 23 13:32:12 -1898.891012* 0.0107 FIRE: 24 13:32:12 -1898.891049* 0.0099 FIRE: 25 13:32:12 -1898.891088* 0.0090 FIRE: 26 13:32:12 -1898.891131* 0.0079 FIRE: 27 13:32:12 -1898.891177* 0.0066 FIRE: 28 13:32:12 -1898.891222* 0.0051 FIRE: 29 13:32:12 -1898.891263* 0.0034 FIRE: 30 13:32:12 -1898.891299* 0.0029 FIRE: 31 13:32:12 -1898.891328* 0.0037 FIRE: 32 13:32:12 -1898.891355* 0.0043 FIRE: 33 13:32:12 -1898.891384* 0.0052 FIRE: 34 13:32:12 -1898.891422* 0.0058 FIRE: 35 13:32:12 -1898.891469* 0.0056 FIRE: 36 13:32:12 -1898.891519* 0.0044 FIRE: 37 13:32:12 -1898.891558* 0.0023 FIRE: 38 13:32:12 -1898.891569* 0.0018 FIRE: 39 13:32:12 -1898.891570* 0.0017 FIRE: 40 13:32:12 -1898.891572* 0.0015 FIRE: 41 13:32:12 -1898.891573* 0.0013 FIRE: 42 13:32:12 -1898.891575* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448626 Iterations: 185 Function evaluations: 403 Current VFE: 1.4486257686812678 Energy of Supercell: -1904.766098199415 Unrelaxed Cell Volume: 4773.899665136067 Current Relaxed Cell Volume: 4769.468490551191 Current Relaxation Volume: 4.431174584875407 Current Cell: [[ 1.50092219e+01 0.00000000e+00 0.00000000e+00] [-7.50461086e+00 1.29983673e+01 0.00000000e+00] [ 6.44805405e-05 7.79962016e-05 2.44468553e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:17 -1898.908292* 0.0060 FIRE: 1 13:32:17 -1898.908295* 0.0056 FIRE: 2 13:32:17 -1898.908300* 0.0047 FIRE: 3 13:32:17 -1898.908305* 0.0036 FIRE: 4 13:32:17 -1898.908310* 0.0023 FIRE: 5 13:32:17 -1898.908313* 0.0012 FIRE: 6 13:32:17 -1898.908314* 0.0013 FIRE: 7 13:32:17 -1898.908314* 0.0013 FIRE: 8 13:32:17 -1898.908314* 0.0012 FIRE: 9 13:32:18 -1898.908314* 0.0011 FIRE: 10 13:32:18 -1898.908315* 0.0010 FIRE: 11 13:32:18 -1898.908315* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448602 Iterations: 349 Function evaluations: 637 Current VFE: 1.4486022093390147 Energy of Supercell: -1904.766098199415 Unrelaxed Cell Volume: 4773.899665136067 Current Relaxed Cell Volume: 4769.461609635472 Current Relaxation Volume: 4.438055500594601 Current Cell: [[ 1.50092283e+01 0.00000000e+00 0.00000000e+00] [-7.50461404e+00 1.29983730e+01 0.00000000e+00] [-7.42423989e-07 1.43231290e-07 2.44467988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:26 -1898.908315* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448602 Iterations: 150 Function evaluations: 331 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:30 -1898.908315* 0.0009 FIRE: 1 13:32:30 -1898.908315* 0.0008 FIRE: 2 13:32:30 -1898.908316* 0.0008 FIRE: 3 13:32:30 -1898.908316* 0.0007 FIRE: 4 13:32:30 -1898.908316* 0.0006 FIRE: 5 13:32:30 -1898.908317* 0.0005 FIRE: 6 13:32:30 -1898.908317* 0.0005 FIRE: 7 13:32:30 -1898.908317* 0.0005 FIRE: 8 13:32:30 -1898.908317* 0.0005 FIRE: 9 13:32:30 -1898.908317* 0.0003 FIRE: 10 13:32:30 -1898.908318* 0.0002 FIRE: 11 13:32:30 -1898.908317* 0.0003 FIRE: 12 13:32:30 -1898.908317* 0.0003 FIRE: 13 13:32:30 -1898.908317* 0.0002 FIRE: 14 13:32:30 -1898.908318* 0.0002 FIRE: 15 13:32:30 -1898.908318* 0.0002 FIRE: 16 13:32:30 -1898.908318* 0.0002 FIRE: 17 13:32:30 -1898.908318* 0.0001 FIRE: 18 13:32:30 -1898.908318* 0.0001 FIRE: 19 13:32:30 -1898.908318* 0.0001 FIRE: 20 13:32:30 -1898.908318* 0.0001 Optimization terminated successfully. Current function value: 1.448600 Iterations: 222 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4485997918791327 Vacancy Formation Energy (unrelaxed): 1.5119010499174692 Unrelaxed Cell Volume: 4773.899665136067 Relaxed Cell Volume: 4769.461609635472 Relaxation Volume: 4.438055500594601 Relaxed Cell Vector: [15.00923122618616, -7.504615829942688, 12.998375512776278, -7.412838553548888e-07, 1.470956317279018e-07, 24.446791062342676] Unrelaxed Cell Vector: [15.000973012321621, -7.500486506160811, 12.991223710155298, 0.0, 0.0, 24.496486350299385] Relaxed Cell: [[ 1.50092312e+01 0.00000000e+00 0.00000000e+00] [-7.50461583e+00 1.29983755e+01 0.00000000e+00] [-7.41283855e-07 1.47095632e-07 2.44467911e+01]] Unrelaxed Cell: [[15.00097301 0. 0. ] [-7.50048651 12.99122371 0. ] [ 0. 0. 24.49648635]] Supercell Size: 7 Unrelaxed Cell: [[17.50113518 0. 0. ] [-8.75056759 15.15642766 0. ] [ 0. 0. 28.57923408]] Unrelaxed Cell Vector: [17.501135181041892, -8.750567590520946, 15.156427661847847, 0.0, 0.0, 28.579234075349284] Unrelaxed Cell Energy: -3024.6980170481006 Energy of Unrelaxed Cell With Vacancy: -3024.6980170481006 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:36 -3018.776935* 0.1722 FIRE: 1 13:32:36 -3018.782194* 0.1608 FIRE: 2 13:32:36 -3018.791309* 0.1386 FIRE: 3 13:32:36 -3018.801903* 0.1070 FIRE: 4 13:32:36 -3018.811356* 0.0684 FIRE: 5 13:32:36 -3018.817631* 0.0321 FIRE: 6 13:32:36 -3018.820031* 0.0251 FIRE: 7 13:32:36 -3018.819527* 0.0508 FIRE: 8 13:32:36 -3018.819696* 0.0497 FIRE: 9 13:32:37 -3018.820021* 0.0474 FIRE: 10 13:32:37 -3018.820471* 0.0440 FIRE: 11 13:32:37 -3018.821008* 0.0397 FIRE: 12 13:32:37 -3018.821586* 0.0345 FIRE: 13 13:32:37 -3018.822156* 0.0285 FIRE: 14 13:32:37 -3018.822673* 0.0219 FIRE: 15 13:32:37 -3018.823135* 0.0142 FIRE: 16 13:32:37 -3018.823473* 0.0065 FIRE: 17 13:32:37 -3018.823628* 0.0070 FIRE: 18 13:32:37 -3018.823599* 0.0131 FIRE: 19 13:32:37 -3018.823607* 0.0130 FIRE: 20 13:32:37 -3018.823622* 0.0126 FIRE: 21 13:32:37 -3018.823645* 0.0121 FIRE: 22 13:32:37 -3018.823673* 0.0115 FIRE: 23 13:32:37 -3018.823705* 0.0108 FIRE: 24 13:32:37 -3018.823741* 0.0100 FIRE: 25 13:32:37 -3018.823778* 0.0091 FIRE: 26 13:32:37 -3018.823820* 0.0080 FIRE: 27 13:32:37 -3018.823863* 0.0066 FIRE: 28 13:32:37 -3018.823907* 0.0051 FIRE: 29 13:32:37 -3018.823948* 0.0033 FIRE: 30 13:32:37 -3018.823984* 0.0027 FIRE: 31 13:32:37 -3018.824014* 0.0035 FIRE: 32 13:32:37 -3018.824043* 0.0040 FIRE: 33 13:32:37 -3018.824075* 0.0048 FIRE: 34 13:32:37 -3018.824115* 0.0055 FIRE: 35 13:32:37 -3018.824165* 0.0056 FIRE: 36 13:32:37 -3018.824221* 0.0047 FIRE: 37 13:32:37 -3018.824270* 0.0030 FIRE: 38 13:32:37 -3018.824300* 0.0024 FIRE: 39 13:32:37 -3018.824309* 0.0028 FIRE: 40 13:32:37 -3018.824311* 0.0027 FIRE: 41 13:32:37 -3018.824314* 0.0024 FIRE: 42 13:32:37 -3018.824319* 0.0019 FIRE: 43 13:32:37 -3018.824323* 0.0014 FIRE: 44 13:32:37 -3018.824327* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440284 Iterations: 194 Function evaluations: 407 Current VFE: 1.4402838963151225 Energy of Supercell: -3024.6980170481006 Unrelaxed Cell Volume: 7580.775857137366 Current Relaxed Cell Volume: 7576.322926777074 Current Relaxation Volume: 4.452930360292157 Current Cell: [[ 1.75127508e+01 0.00000000e+00 0.00000000e+00] [-8.75637497e+00 1.51664871e+01 0.00000000e+00] [ 5.69395600e-05 7.54921512e-05 2.85245701e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:44 -3018.848552* 0.0055 FIRE: 1 13:32:44 -3018.848555* 0.0050 FIRE: 2 13:32:44 -3018.848560* 0.0043 FIRE: 3 13:32:44 -3018.848566* 0.0032 FIRE: 4 13:32:44 -3018.848571* 0.0020 FIRE: 5 13:32:44 -3018.848575* 0.0012 FIRE: 6 13:32:44 -3018.848577* 0.0013 FIRE: 7 13:32:44 -3018.848578* 0.0018 FIRE: 8 13:32:44 -3018.848578* 0.0021 FIRE: 9 13:32:44 -3018.848579* 0.0020 FIRE: 10 13:32:45 -3018.848579* 0.0019 FIRE: 11 13:32:45 -3018.848579* 0.0018 FIRE: 12 13:32:45 -3018.848580* 0.0015 FIRE: 13 13:32:45 -3018.848580* 0.0013 FIRE: 14 13:32:45 -3018.848581* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440256 Iterations: 305 Function evaluations: 571 Current VFE: 1.4402555280576053 Energy of Supercell: -3024.6980170481006 Unrelaxed Cell Volume: 7580.775857137366 Current Relaxed Cell Volume: 7576.318661945147 Current Relaxation Volume: 4.457195192218933 Current Cell: [[ 1.75127606e+01 0.00000000e+00 0.00000000e+00] [-8.75637985e+00 1.51664947e+01 0.00000000e+00] [ 1.74789685e-05 -8.54094052e-06 2.85245238e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:55 -3018.848581* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440256 Iterations: 209 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:02 -3018.848581* 0.0010 FIRE: 1 13:33:02 -3018.848581* 0.0009 FIRE: 2 13:33:02 -3018.848581* 0.0007 FIRE: 3 13:33:02 -3018.848581* 0.0005 FIRE: 4 13:33:02 -3018.848582* 0.0004 FIRE: 5 13:33:02 -3018.848582* 0.0002 FIRE: 6 13:33:02 -3018.848582* 0.0003 FIRE: 7 13:33:02 -3018.848582* 0.0005 FIRE: 8 13:33:02 -3018.848583* 0.0005 FIRE: 9 13:33:02 -3018.848583* 0.0005 FIRE: 10 13:33:02 -3018.848583* 0.0004 FIRE: 11 13:33:02 -3018.848583* 0.0002 FIRE: 12 13:33:02 -3018.848583* 0.0001 FIRE: 13 13:33:02 -3018.848583* 0.0003 FIRE: 14 13:33:02 -3018.848583* 0.0003 FIRE: 15 13:33:02 -3018.848583* 0.0002 FIRE: 16 13:33:02 -3018.848583* 0.0002 FIRE: 17 13:33:02 -3018.848583* 0.0001 FIRE: 18 13:33:02 -3018.848583* 0.0001 FIRE: 19 13:33:02 -3018.848583* 0.0000 FIRE: 20 13:33:02 -3018.848583* 0.0001 Optimization terminated successfully. Current function value: 1.440253 Iterations: 256 Function evaluations: 542 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4402529302892617 Vacancy Formation Energy (unrelaxed): 1.5119010499174692 Unrelaxed Cell Volume: 7580.775857137366 Relaxed Cell Volume: 7576.318661945147 Relaxation Volume: 4.457195192218933 Relaxed Cell Vector: [17.512760248447627, -8.756380069636467, 15.166495122609273, -2.2910019670593428e-07, -9.26287584916535e-06, 28.524525637620336] Unrelaxed Cell Vector: [17.501135181041892, -8.750567590520946, 15.156427661847847, 0.0, 0.0, 28.579234075349284] Relaxed Cell: [[ 1.75127602e+01 0.00000000e+00 0.00000000e+00] [-8.75638007e+00 1.51664951e+01 0.00000000e+00] [-2.29100197e-07 -9.26287585e-06 2.85245256e+01]] Unrelaxed Cell: [[17.50113518 0. 0. ] [-8.75056759 15.15642766 0. ] [ 0. 0. 28.57923408]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5119010499172418, 1.5119010499174692, 1.5119010499174692] Formation Energy By Size: [1.4545748255359285, 1.4485997918791327, 1.4402529302892617] Relaxation Volume By Size: [4.425370122371987, 4.438055500594601, 4.457195192218933] [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: [1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, -6.75484822e-11]), 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: [1.45457483 1.44859979] Fitting Results: (array([1.44039233, 1.77281218]), 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: [4.42537012 4.4380555 ] Fitting Results: (array([ 4.45548047, -3.76379354]), 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: [1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, -1.83188799e-13]), 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: [1.44859979 1.44025293] Fitting Results: (array([1.42605669, 4.8693093 ]), 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: [4.4380555 4.45719519] Fitting Results: (array([ 4.48974774, -11.16552341]), 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: [1.51190105 1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, -4.78638403e-11]), array([3.78092579e-27]), 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: [1.45457483 1.44859979 1.44025293] Fitting Results: (array([1.4339657, 2.6716138]), array([7.97109716e-06]), 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: [4.42537012 4.4380555 4.45719519] Fitting Results: (array([ 4.4708424, -5.9122492]), array([4.5545262e-05]), 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: [1.51190105 1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, 3.61693659e-10, -1.74594932e-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: [1.45457483 1.44859979 1.44025293] Fitting Results: (array([ 1.4110274 , 21.47667979, -80.16625718]), 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: [4.42537012 4.4380555 4.45719519] Fitting Results: (array([ 4.5256731 , -50.8630479 , 191.62587841]), 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: [1.51190105 1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, 1.64994810e-10, -4.09295285e-09]), 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: [1.45457483 1.44859979 1.44025293] Fitting Results: (array([ 1.41515139, 12.44513994, -187.9302608 ]), 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: [4.42537012 4.4380555 4.45719519] Fitting Results: (array([ 4.51581529, -29.27445416, 449.2201903 ]), 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: [1.51190105 1.51190105 1.51190105] Fitting Results: (array([ 1.51190105e+00, 1.00074241e-10, -1.32635062e-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: [1.45457483 1.44859979 1.44025293] Fitting Results: (array([ 1.41783672, 9.46427482, -609.00144027]), 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: [4.42537012 4.4380555 4.45719519] Fitting Results: (array([ 4.5093964 , -22.14912592, 1455.73012952]), 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: [[1.5119010499177816, 1.5119010499174697], [1.5119010499176417], [1.5119010499171417], [1.511901049917232], [1.5119010499172911]] Formation Energy Fits By Size: [[1.4403923280648534, 1.426056693254521], [1.4339656977892743], [1.411027398695301], [1.4151513894962102], [1.417836719166028]] Relaxation Volume Fits By Size: [[4.455480470680609, 4.489747738603622], [4.470842403682467], [4.5256731001358155], [4.515815294774804], [4.509396401403519]] [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" 1.5119010499174697 "source-unit" "eV" "source-std-uncert-value" 2.597768343548544e-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" [ "hcp" ] } "host-a" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.409180782869183 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } } { "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" 1.426056693254521 "source-unit" "eV" "source-std-uncert-value" 0.015029294783728083 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.409180782869183 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.489747738603622 "source-unit" "angstrom^3" "source-std-uncert-value" 0.035929142443402284 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } } ]