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_CoFe__MO_179158257180_002 [2.5001621698029344, 4.082747726817881] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50081085 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Unrelaxed Cell Vector: [12.500810849014671, -6.250405424507336, 10.826019763150823, 0.0, 0.0, 20.413738634089405] Unrelaxed Cell Energy: -1102.2951957413159 Energy of Unrelaxed Cell With Vacancy: -1102.2951957413159 ========== 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 -1096.418334* 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 13:31:52 -1096.418826* 0.0047 FIRE: 23 13:31:52 -1096.418831* 0.0046 FIRE: 24 13:31:52 -1096.418841* 0.0044 FIRE: 25 13:31:52 -1096.418854* 0.0040 FIRE: 26 13:31:52 -1096.418869* 0.0036 FIRE: 27 13:31:52 -1096.418884* 0.0030 FIRE: 28 13:31:52 -1096.418898* 0.0024 FIRE: 29 13:31:52 -1096.418909* 0.0018 FIRE: 30 13:31:52 -1096.418916* 0.0012 FIRE: 31 13:31:52 -1096.418920* 0.0012 FIRE: 32 13:31:52 -1096.418918* 0.0017 FIRE: 33 13:31:52 -1096.418919* 0.0016 FIRE: 34 13:31:52 -1096.418919* 0.0016 FIRE: 35 13:31:52 -1096.418919* 0.0015 FIRE: 36 13:31:52 -1096.418920* 0.0014 FIRE: 37 13:31:52 -1096.418921* 0.0013 FIRE: 38 13:31:52 -1096.418922* 0.0012 FIRE: 39 13:31:52 -1096.418922* 0.0011 FIRE: 40 13:31:52 -1096.418923* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454598 Iterations: 199 Function evaluations: 424 Current VFE: 1.4545984959031557 Energy of Supercell: -1102.2951957413159 Unrelaxed Cell Volume: 2762.6734209131346 Current Relaxed Cell Volume: 2758.257059568661 Current Relaxation Volume: 4.416361344473444 Current Cell: [[ 1.25049057e+01 0.00000000e+00 0.00000000e+00] [-6.25245303e+00 1.08295662e+01 0.00000000e+00] [ 2.79953426e-05 7.09049432e-05 2.03677596e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:55 -1096.431416* 0.0061 FIRE: 1 13:31:55 -1096.431419* 0.0057 FIRE: 2 13:31:55 -1096.431424* 0.0048 FIRE: 3 13:31:55 -1096.431429* 0.0036 FIRE: 4 13:31:55 -1096.431434* 0.0023 FIRE: 5 13:31:55 -1096.431437* 0.0011 FIRE: 6 13:31:55 -1096.431438* 0.0012 FIRE: 7 13:31:55 -1096.431437* 0.0018 FIRE: 8 13:31:55 -1096.431438* 0.0018 FIRE: 9 13:31:55 -1096.431438* 0.0017 FIRE: 10 13:31:55 -1096.431438* 0.0016 FIRE: 11 13:31:55 -1096.431438* 0.0014 FIRE: 12 13:31:55 -1096.431438* 0.0012 FIRE: 13 13:31:55 -1096.431439* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454576 Iterations: 260 Function evaluations: 502 Current VFE: 1.4545761608685552 Energy of Supercell: -1102.2951957413159 Unrelaxed Cell Volume: 2762.6734209131346 Current Relaxed Cell Volume: 2758.2479814241765 Current Relaxation Volume: 4.425439488958091 Current Cell: [[ 1.25049128e+01 0.00000000e+00 0.00000000e+00] [-6.25245617e+00 1.08295721e+01 0.00000000e+00] [ 4.62935949e-05 1.51304646e-05 2.03676697e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:58 -1096.431439* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.454576 Iterations: 292 Function evaluations: 552 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:02 -1096.431439* 0.0010 FIRE: 1 13:32:02 -1096.431439* 0.0009 FIRE: 2 13:32:02 -1096.431439* 0.0008 FIRE: 3 13:32:02 -1096.431439* 0.0006 FIRE: 4 13:32:02 -1096.431439* 0.0004 FIRE: 5 13:32:02 -1096.431439* 0.0002 FIRE: 6 13:32:02 -1096.431440* 0.0003 FIRE: 7 13:32:02 -1096.431440* 0.0003 FIRE: 8 13:32:02 -1096.431440* 0.0003 FIRE: 9 13:32:02 -1096.431440* 0.0003 FIRE: 10 13:32:02 -1096.431440* 0.0003 FIRE: 11 13:32:02 -1096.431440* 0.0002 FIRE: 12 13:32:02 -1096.431440* 0.0002 FIRE: 13 13:32:02 -1096.431440* 0.0001 FIRE: 14 13:32:02 -1096.431440* 0.0001 FIRE: 15 13:32:02 -1096.431440* 0.0001 FIRE: 16 13:32:02 -1096.431440* 0.0001 FIRE: 17 13:32:02 -1096.431440* 0.0001 FIRE: 18 13:32:02 -1096.431440* 0.0001 FIRE: 19 13:32:02 -1096.431440* 0.0001 FIRE: 20 13:32:02 -1096.431440* 0.0001 Optimization terminated successfully. Current function value: 1.454575 Iterations: 318 Function evaluations: 624 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.454575322600931 Vacancy Formation Energy (unrelaxed): 1.5119011933095408 Unrelaxed Cell Volume: 2762.6734209131346 Relaxed Cell Volume: 2758.2479814241765 Relaxation Volume: 4.425439488958091 Relaxed Cell Vector: [12.504915482486783, -6.2524586827264255, 10.829572926553798, 1.4145285383948236e-06, 1.89322304849662e-05, 20.367671601531363] Unrelaxed Cell Vector: [12.500810849014671, -6.250405424507336, 10.826019763150823, 0.0, 0.0, 20.413738634089405] Relaxed Cell: [[ 1.25049155e+01 0.00000000e+00 0.00000000e+00] [-6.25245868e+00 1.08295729e+01 0.00000000e+00] [ 1.41452854e-06 1.89322305e-05 2.03676716e+01]] Unrelaxed Cell: [[12.50081085 0. 0. ] [-6.25040542 10.82601976 0. ] [ 0. 0. 20.41373863]] Supercell Size: 6 Unrelaxed Cell: [[15.00097302 0. 0. ] [-7.50048651 12.99122372 0. ] [ 0. 0. 24.49648636]] Unrelaxed Cell Vector: [15.000973018817607, -7.500486509408804, 12.991223715780986, 0.0, 0.0, 24.496486360907284] Unrelaxed Cell Energy: -1904.7660982409432 Energy of Unrelaxed Cell With Vacancy: -1904.7660982409432 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:06 -1898.845016* 0.1722 FIRE: 1 13:32:06 -1898.850275* 0.1608 FIRE: 2 13:32:06 -1898.859389* 0.1386 FIRE: 3 13:32:06 -1898.869980* 0.1070 FIRE: 4 13:32:06 -1898.879417* 0.0684 FIRE: 5 13:32:07 -1898.885645* 0.0320 FIRE: 6 13:32:07 -1898.887929* 0.0252 FIRE: 7 13:32:07 -1898.887211* 0.0511 FIRE: 8 13:32:07 -1898.887370* 0.0499 FIRE: 9 13:32:07 -1898.887675* 0.0477 FIRE: 10 13:32:07 -1898.888097* 0.0444 FIRE: 11 13:32:07 -1898.888598* 0.0401 FIRE: 12 13:32:07 -1898.889135* 0.0349 FIRE: 13 13:32:07 -1898.889660* 0.0290 FIRE: 14 13:32:07 -1898.890131* 0.0225 FIRE: 15 13:32:07 -1898.890543* 0.0149 FIRE: 16 13:32:07 -1898.890833* 0.0064 FIRE: 17 13:32:07 -1898.890949* 0.0067 FIRE: 18 13:32:07 -1898.890900* 0.0128 FIRE: 19 13:32:07 -1898.890909* 0.0127 FIRE: 20 13:32:07 -1898.890925* 0.0124 FIRE: 21 13:32:07 -1898.890948* 0.0120 FIRE: 22 13:32:07 -1898.890978* 0.0114 FIRE: 23 13:32:07 -1898.891012* 0.0107 FIRE: 24 13:32:07 -1898.891049* 0.0099 FIRE: 25 13:32:07 -1898.891088* 0.0090 FIRE: 26 13:32:07 -1898.891131* 0.0079 FIRE: 27 13:32:07 -1898.891177* 0.0066 FIRE: 28 13:32:07 -1898.891222* 0.0051 FIRE: 29 13:32:07 -1898.891263* 0.0034 FIRE: 30 13:32:07 -1898.891299* 0.0029 FIRE: 31 13:32:07 -1898.891328* 0.0037 FIRE: 32 13:32:07 -1898.891355* 0.0043 FIRE: 33 13:32:07 -1898.891384* 0.0052 FIRE: 34 13:32:07 -1898.891421* 0.0058 FIRE: 35 13:32:07 -1898.891469* 0.0056 FIRE: 36 13:32:07 -1898.891519* 0.0044 FIRE: 37 13:32:07 -1898.891558* 0.0023 FIRE: 38 13:32:07 -1898.891569* 0.0018 FIRE: 39 13:32:07 -1898.891570* 0.0017 FIRE: 40 13:32:07 -1898.891571* 0.0015 FIRE: 41 13:32:07 -1898.891573* 0.0013 FIRE: 42 13:32:07 -1898.891575* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448626 Iterations: 211 Function evaluations: 432 Current VFE: 1.4486261186252705 Energy of Supercell: -1904.7660982409432 Unrelaxed Cell Volume: 4773.8996713378965 Current Relaxed Cell Volume: 4769.468336507168 Current Relaxation Volume: 4.4313348307287015 Current Cell: [[ 1.50092215e+01 0.00000000e+00 0.00000000e+00] [-7.50461072e+00 1.29983675e+01 0.00000000e+00] [ 6.45068820e-05 7.79607629e-05 2.44468547e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:11 -1898.908291* 0.0060 FIRE: 1 13:32:11 -1898.908294* 0.0056 FIRE: 2 13:32:11 -1898.908300* 0.0047 FIRE: 3 13:32:11 -1898.908305* 0.0036 FIRE: 4 13:32:11 -1898.908310* 0.0023 FIRE: 5 13:32:11 -1898.908313* 0.0012 FIRE: 6 13:32:11 -1898.908314* 0.0013 FIRE: 7 13:32:11 -1898.908314* 0.0013 FIRE: 8 13:32:11 -1898.908314* 0.0012 FIRE: 9 13:32:11 -1898.908314* 0.0011 FIRE: 10 13:32:11 -1898.908314* 0.0010 FIRE: 11 13:32:11 -1898.908315* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448603 Iterations: 297 Function evaluations: 561 Current VFE: 1.4486026115873756 Energy of Supercell: -1904.7660982409432 Unrelaxed Cell Volume: 4773.8996713378965 Current Relaxed Cell Volume: 4769.461839638456 Current Relaxation Volume: 4.437831699440721 Current Cell: [[ 1.50092281e+01 0.00000000e+00 0.00000000e+00] [-7.50461402e+00 1.29983735e+01 0.00000000e+00] [-6.08806371e-06 6.30953493e-06 2.44467994e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:16 -1898.908315* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.448603 Iterations: 162 Function evaluations: 345 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:19 -1898.908315* 0.0009 FIRE: 1 13:32:19 -1898.908315* 0.0008 FIRE: 2 13:32:19 -1898.908315* 0.0008 FIRE: 3 13:32:19 -1898.908316* 0.0007 FIRE: 4 13:32:19 -1898.908316* 0.0006 FIRE: 5 13:32:19 -1898.908316* 0.0005 FIRE: 6 13:32:19 -1898.908317* 0.0005 FIRE: 7 13:32:19 -1898.908317* 0.0005 FIRE: 8 13:32:19 -1898.908317* 0.0005 FIRE: 9 13:32:19 -1898.908317* 0.0003 FIRE: 10 13:32:19 -1898.908317* 0.0002 FIRE: 11 13:32:19 -1898.908317* 0.0003 FIRE: 12 13:32:19 -1898.908317* 0.0003 FIRE: 13 13:32:19 -1898.908317* 0.0002 FIRE: 14 13:32:19 -1898.908317* 0.0002 FIRE: 15 13:32:19 -1898.908317* 0.0002 FIRE: 16 13:32:19 -1898.908317* 0.0002 FIRE: 17 13:32:19 -1898.908317* 0.0001 FIRE: 18 13:32:19 -1898.908317* 0.0001 FIRE: 19 13:32:19 -1898.908317* 0.0001 FIRE: 20 13:32:19 -1898.908317* 0.0001 Optimization terminated successfully. Current function value: 1.448600 Iterations: 198 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4486002029436804 Vacancy Formation Energy (unrelaxed): 1.5119011933093134 Unrelaxed Cell Volume: 4773.8996713378965 Relaxed Cell Volume: 4769.461839638456 Relaxation Volume: 4.437831699440721 Relaxed Cell Vector: [15.00923098255869, -7.504615659360899, 12.998375201472083, -6.117035646979791e-06, 6.444462133955891e-06, 24.44679248937129] Unrelaxed Cell Vector: [15.000973018817607, -7.500486509408804, 12.991223715780986, 0.0, 0.0, 24.496486360907284] Relaxed Cell: [[ 1.50092310e+01 0.00000000e+00 0.00000000e+00] [-7.50461566e+00 1.29983752e+01 0.00000000e+00] [-6.11703565e-06 6.44446213e-06 2.44467925e+01]] Unrelaxed Cell: [[15.00097302 0. 0. ] [-7.50048651 12.99122372 0. ] [ 0. 0. 24.49648636]] Supercell Size: 7 Unrelaxed Cell: [[17.50113519 0. 0. ] [-8.75056759 15.15642767 0. ] [ 0. 0. 28.57923409]] Unrelaxed Cell Vector: [17.50113518862054, -8.75056759431027, 15.156427668411151, 0.0, 0.0, 28.579234087725165] Unrelaxed Cell Energy: -3024.6980171140335 Energy of Unrelaxed Cell With Vacancy: -3024.6980171140335 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:23 -3018.776935* 0.1722 FIRE: 1 13:32:23 -3018.782194* 0.1608 FIRE: 2 13:32:23 -3018.791309* 0.1386 FIRE: 3 13:32:23 -3018.801903* 0.1070 FIRE: 4 13:32:23 -3018.811356* 0.0684 FIRE: 5 13:32:23 -3018.817631* 0.0321 FIRE: 6 13:32:23 -3018.820031* 0.0251 FIRE: 7 13:32:23 -3018.819527* 0.0508 FIRE: 8 13:32:23 -3018.819696* 0.0497 FIRE: 9 13:32:23 -3018.820021* 0.0474 FIRE: 10 13:32:23 -3018.820471* 0.0440 FIRE: 11 13:32:23 -3018.821008* 0.0397 FIRE: 12 13:32:23 -3018.821586* 0.0345 FIRE: 13 13:32:23 -3018.822156* 0.0285 FIRE: 14 13:32:23 -3018.822673* 0.0219 FIRE: 15 13:32:23 -3018.823134* 0.0142 FIRE: 16 13:32:23 -3018.823473* 0.0065 FIRE: 17 13:32:23 -3018.823628* 0.0070 FIRE: 18 13:32:23 -3018.823599* 0.0131 FIRE: 19 13:32:23 -3018.823607* 0.0130 FIRE: 20 13:32:24 -3018.823622* 0.0126 FIRE: 21 13:32:24 -3018.823645* 0.0121 FIRE: 22 13:32:24 -3018.823673* 0.0115 FIRE: 23 13:32:24 -3018.823705* 0.0108 FIRE: 24 13:32:24 -3018.823741* 0.0100 FIRE: 25 13:32:24 -3018.823778* 0.0091 FIRE: 26 13:32:24 -3018.823820* 0.0080 FIRE: 27 13:32:24 -3018.823863* 0.0066 FIRE: 28 13:32:24 -3018.823907* 0.0051 FIRE: 29 13:32:24 -3018.823948* 0.0033 FIRE: 30 13:32:24 -3018.823984* 0.0027 FIRE: 31 13:32:24 -3018.824014* 0.0035 FIRE: 32 13:32:24 -3018.824043* 0.0040 FIRE: 33 13:32:24 -3018.824075* 0.0048 FIRE: 34 13:32:24 -3018.824115* 0.0055 FIRE: 35 13:32:24 -3018.824165* 0.0056 FIRE: 36 13:32:24 -3018.824221* 0.0047 FIRE: 37 13:32:24 -3018.824269* 0.0030 FIRE: 38 13:32:24 -3018.824300* 0.0024 FIRE: 39 13:32:24 -3018.824309* 0.0028 FIRE: 40 13:32:24 -3018.824311* 0.0027 FIRE: 41 13:32:24 -3018.824314* 0.0024 FIRE: 42 13:32:24 -3018.824319* 0.0019 FIRE: 43 13:32:24 -3018.824323* 0.0014 FIRE: 44 13:32:24 -3018.824327* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440284 Iterations: 210 Function evaluations: 435 Current VFE: 1.4402842310264532 Energy of Supercell: -3024.6980171140335 Unrelaxed Cell Volume: 7580.775866985642 Current Relaxed Cell Volume: 7576.322933876074 Current Relaxation Volume: 4.452933109568221 Current Cell: [[ 1.75127507e+01 0.00000000e+00 0.00000000e+00] [-8.75637560e+00 1.51664873e+01 0.00000000e+00] [ 7.55144265e-05 5.69078630e-05 2.85245699e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:30 -3018.848552* 0.0055 FIRE: 1 13:32:30 -3018.848555* 0.0050 FIRE: 2 13:32:30 -3018.848560* 0.0043 FIRE: 3 13:32:30 -3018.848565* 0.0032 FIRE: 4 13:32:30 -3018.848571* 0.0020 FIRE: 5 13:32:30 -3018.848574* 0.0012 FIRE: 6 13:32:30 -3018.848577* 0.0013 FIRE: 7 13:32:30 -3018.848578* 0.0018 FIRE: 8 13:32:30 -3018.848578* 0.0021 FIRE: 9 13:32:30 -3018.848578* 0.0020 FIRE: 10 13:32:30 -3018.848579* 0.0019 FIRE: 11 13:32:30 -3018.848579* 0.0018 FIRE: 12 13:32:30 -3018.848579* 0.0015 FIRE: 13 13:32:30 -3018.848580* 0.0013 FIRE: 14 13:32:30 -3018.848580* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440256 Iterations: 275 Function evaluations: 530 Current VFE: 1.4402559231389205 Energy of Supercell: -3024.6980171140335 Unrelaxed Cell Volume: 7580.775866985642 Current Relaxed Cell Volume: 7576.318686083708 Current Relaxation Volume: 4.457180901934407 Current Cell: [[ 1.75127602e+01 0.00000000e+00 0.00000000e+00] [-8.75638051e+00 1.51664952e+01 0.00000000e+00] [-5.67262140e-06 4.69580589e-05 2.85245236e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:37 -3018.848580* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.440256 Iterations: 203 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:43 -3018.848580* 0.0010 FIRE: 1 13:32:43 -3018.848581* 0.0009 FIRE: 2 13:32:43 -3018.848581* 0.0007 FIRE: 3 13:32:43 -3018.848581* 0.0005 FIRE: 4 13:32:43 -3018.848581* 0.0004 FIRE: 5 13:32:43 -3018.848582* 0.0002 FIRE: 6 13:32:43 -3018.848582* 0.0003 FIRE: 7 13:32:43 -3018.848582* 0.0005 FIRE: 8 13:32:43 -3018.848582* 0.0005 FIRE: 9 13:32:43 -3018.848582* 0.0005 FIRE: 10 13:32:43 -3018.848583* 0.0004 FIRE: 11 13:32:43 -3018.848583* 0.0002 FIRE: 12 13:32:43 -3018.848583* 0.0001 FIRE: 13 13:32:43 -3018.848583* 0.0003 FIRE: 14 13:32:43 -3018.848583* 0.0003 FIRE: 15 13:32:43 -3018.848583* 0.0002 FIRE: 16 13:32:43 -3018.848583* 0.0002 FIRE: 17 13:32:43 -3018.848583* 0.0001 FIRE: 18 13:32:43 -3018.848583* 0.0001 FIRE: 19 13:32:43 -3018.848583* 0.0000 FIRE: 20 13:32:43 -3018.848583* 0.0001 Optimization terminated successfully. Current function value: 1.440253 Iterations: 264 Function evaluations: 551 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4402533254815353 Vacancy Formation Energy (unrelaxed): 1.511901193313406 Unrelaxed Cell Volume: 7580.775866985642 Relaxed Cell Volume: 7576.318686083708 Relaxation Volume: 4.457180901934407 Relaxed Cell Vector: [17.512759977697613, -8.756379486637385, 15.166495170340553, -5.7584279622790484e-06, 3.2678878250811215e-07, 28.524526403694537] Unrelaxed Cell Vector: [17.50113518862054, -8.75056759431027, 15.156427668411151, 0.0, 0.0, 28.579234087725165] Relaxed Cell: [[ 1.75127600e+01 0.00000000e+00 0.00000000e+00] [-8.75637949e+00 1.51664952e+01 0.00000000e+00] [-5.75842796e-06 3.26788783e-07 2.85245264e+01]] Unrelaxed Cell: [[17.50113519 0. 0. ] [-8.75056759 15.15642767 0. ] [ 0. 0. 28.57923409]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5119011933095408, 1.5119011933093134, 1.511901193313406] Formation Energy By Size: [1.454575322600931, 1.4486002029436804, 1.4402533254815353] Relaxation Volume By Size: [4.425439488958091, 4.437831699440721, 4.457180901934407] [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: [1.51190119 1.51190119] Fitting Results: (array([1.51190119e+00, 6.74553141e-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: [1.45457532 1.4486002 ] Fitting Results: (array([1.44039262, 1.7728377 ]), 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: [4.42543949 4.4378317 ] Fitting Results: (array([ 4.45485397, -3.6768097 ]), 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: [1.51190119 1.51190119] Fitting Results: (array([ 1.51190119e+00, -2.38768532e-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: [1.4486002 1.44025333] Fitting Results: (array([1.42605706, 4.86931856]), 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: [4.4378317 4.4571809] Fitting Results: (array([ 4.49008978, -11.28774578]), 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: [1.51190119 1.51190119 1.51190119] Fitting Results: (array([ 1.51190119e+00, -6.45255235e-10]), array([5.01000642e-24]), 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: [1.45457532 1.4486002 1.44025333] Fitting Results: (array([1.43396602, 2.6716346 ]), array([7.97101346e-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: [4.42543949 4.4378317 4.4571809 ] Fitting Results: (array([ 4.4706501, -5.8859904]), array([4.81562756e-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: [1.51190119 1.51190119 1.51190119] Fitting Results: (array([ 1.51190119e+00, -1.55537896e-08, 6.35552889e-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: [1.45457532 1.4486002 1.44025333] Fitting Results: (array([ 1.41102785, 21.47660186, -80.16583629]), 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: [4.42543949 4.4378317 4.4571809 ] Fitting Results: (array([ 4.52703056, -52.10730103, 197.0420884 ]), 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: [1.51190119 1.51190119 1.51190119] Fitting Results: (array([ 1.51190119e+00, -8.39364339e-09, 1.48989892e-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: [1.45457532 1.4486002 1.44025333] Fitting Results: (array([ 1.41515181, 12.44510942, -187.92927413]), 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: [4.42543949 4.4378317 4.4571809 ] Fitting Results: (array([ 4.51689412, -29.90851644, 461.91717518]), 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: [1.51190119 1.51190119 1.51190119] Fitting Results: (array([ 1.51190119e+00, -6.03043284e-09, 4.82812393e-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: [1.45457532 1.4486002 1.44025333] Fitting Results: (array([ 1.41783713, 9.46425995, -608.99824289]), 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: [4.42543949 4.4378317 4.4571809 ] Fitting Results: (array([ 4.5102938 , -22.58179434, 1496.87561639]), 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: [[1.5119011933090014, 1.5119011933203674], [1.511901193314097], [1.5119011933322815], [1.5119011933290127], [1.511901193326884]] Formation Energy Fits By Size: [[1.4403926209969076, 1.42605706145143], [1.4339660244623809], [1.411027845798914], [1.4151518149480742], [1.4178371305193913]] Relaxation Volume Fits By Size: [[4.4548539665871925, 4.490089781766189], [4.470650096972073], [4.527030555744165], [4.516894124425757], [4.5102938042312095]] [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" 1.5119011933203674 "source-unit" "eV" "source-std-uncert-value" 2.5976573852222284e-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" 2.5001621698029344 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747726817881 "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" 4.409180782965247 "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" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747726817881 "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" 1.42605706145143 "source-unit" "eV" "source-std-uncert-value" 0.015029215877006246 } "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" 2.5001621698029344 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747726817881 "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" 4.409180782965247 "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" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747726817881 "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" 4.490089781766189 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03694576516761309 } "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" 2.5001621698029344 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747726817881 "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" ] } } ]