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 MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 [3.180163174029437, 5.193184716774601] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.90081587 0. 0. ] [-7.95040794 13.77051048 0. ] [ 0. 0. 25.96592358]] Unrelaxed Cell Vector: [15.900815870147184, -7.950407935073592, 13.770510484446225, 0.0, 0.0, 25.965923583873007] Unrelaxed Cell Energy: -377.3523351597541 Energy of Unrelaxed Cell With Vacancy: -377.3523351597541 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:17 -374.933993* 0.0473 FIRE: 1 13:36:17 -374.934240* 0.0459 FIRE: 2 13:36:17 -374.934703* 0.0432 FIRE: 3 13:36:17 -374.935324* 0.0393 FIRE: 4 13:36:17 -374.936027* 0.0343 FIRE: 5 13:36:17 -374.936729* 0.0283 FIRE: 6 13:36:17 -374.937352* 0.0217 FIRE: 7 13:36:17 -374.937834* 0.0146 FIRE: 8 13:36:17 -374.938165* 0.0077 FIRE: 9 13:36:17 -374.938296* 0.0078 FIRE: 10 13:36:17 -374.938302* 0.0077 FIRE: 11 13:36:17 -374.938314* 0.0075 FIRE: 12 13:36:17 -374.938331* 0.0073 FIRE: 13 13:36:17 -374.938352* 0.0069 FIRE: 14 13:36:17 -374.938376* 0.0065 FIRE: 15 13:36:17 -374.938402* 0.0061 FIRE: 16 13:36:17 -374.938429* 0.0055 FIRE: 17 13:36:18 -374.938458* 0.0049 FIRE: 18 13:36:18 -374.938488* 0.0043 FIRE: 19 13:36:18 -374.938515* 0.0036 FIRE: 20 13:36:18 -374.938538* 0.0027 FIRE: 21 13:36:18 -374.938553* 0.0025 FIRE: 22 13:36:18 -374.938562* 0.0027 FIRE: 23 13:36:18 -374.938565* 0.0028 FIRE: 24 13:36:18 -374.938566* 0.0028 FIRE: 25 13:36:18 -374.938567* 0.0027 FIRE: 26 13:36:18 -374.938569* 0.0026 FIRE: 27 13:36:18 -374.938572* 0.0024 FIRE: 28 13:36:18 -374.938575* 0.0022 FIRE: 29 13:36:18 -374.938578* 0.0020 FIRE: 30 13:36:18 -374.938582* 0.0018 FIRE: 31 13:36:18 -374.938585* 0.0015 FIRE: 32 13:36:18 -374.938589* 0.0012 FIRE: 33 13:36:18 -374.938592* 0.0008 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.882678 Iterations: 201 Function evaluations: 431 Current VFE: 0.8826779176910691 Energy of Supercell: -377.3523351597541 Unrelaxed Cell Volume: 5685.559690717874 Current Relaxed Cell Volume: 5683.566138350178 Current Relaxation Volume: 1.9935523676958837 Current Cell: [[ 1.59309899e+01 0.00000000e+00 0.00000000e+00] [-7.96549437e+00 1.37966420e+01 0.00000000e+00] [-4.02367360e-05 1.05484702e-04 2.58585853e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:22 -374.960248* 0.0053 FIRE: 1 13:36:22 -374.960251* 0.0052 FIRE: 2 13:36:22 -374.960256* 0.0049 FIRE: 3 13:36:22 -374.960263* 0.0045 FIRE: 4 13:36:22 -374.960271* 0.0040 FIRE: 5 13:36:22 -374.960280* 0.0035 FIRE: 6 13:36:22 -374.960289* 0.0029 FIRE: 7 13:36:22 -374.960298* 0.0024 FIRE: 8 13:36:22 -374.960306* 0.0019 FIRE: 9 13:36:22 -374.960314* 0.0015 FIRE: 10 13:36:22 -374.960320* 0.0014 FIRE: 11 13:36:22 -374.960325* 0.0014 FIRE: 12 13:36:22 -374.960330* 0.0014 FIRE: 13 13:36:22 -374.960332* 0.0013 FIRE: 14 13:36:22 -374.960334* 0.0012 FIRE: 15 13:36:22 -374.960334* 0.0012 FIRE: 16 13:36:22 -374.960334* 0.0011 FIRE: 17 13:36:22 -374.960335* 0.0010 FIRE: 18 13:36:22 -374.960336* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.882590 Iterations: 303 Function evaluations: 574 Current VFE: 0.8825898334316662 Energy of Supercell: -377.3523351597541 Unrelaxed Cell Volume: 5685.559690717874 Current Relaxed Cell Volume: 5683.546024822346 Current Relaxation Volume: 2.0136658955279927 Current Cell: [[ 1.59310881e+01 0.00000000e+00 0.00000000e+00] [-7.96554356e+00 1.37967267e+01 0.00000000e+00] [-5.90512883e-05 1.19913602e-05 2.58581758e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:27 -374.960336* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.882590 Iterations: 229 Function evaluations: 447 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:31 -374.960336* 0.0009 FIRE: 1 13:36:31 -374.960336* 0.0009 FIRE: 2 13:36:32 -374.960336* 0.0009 FIRE: 3 13:36:32 -374.960337* 0.0008 FIRE: 4 13:36:32 -374.960337* 0.0008 FIRE: 5 13:36:32 -374.960338* 0.0007 FIRE: 6 13:36:32 -374.960339* 0.0006 FIRE: 7 13:36:32 -374.960339* 0.0005 FIRE: 8 13:36:32 -374.960340* 0.0003 FIRE: 9 13:36:32 -374.960340* 0.0002 FIRE: 10 13:36:32 -374.960341* 0.0001 FIRE: 11 13:36:32 -374.960341* 0.0002 FIRE: 12 13:36:32 -374.960341* 0.0002 FIRE: 13 13:36:32 -374.960341* 0.0002 FIRE: 14 13:36:32 -374.960341* 0.0002 FIRE: 15 13:36:32 -374.960341* 0.0001 FIRE: 16 13:36:32 -374.960341* 0.0001 FIRE: 17 13:36:32 -374.960341* 0.0001 FIRE: 18 13:36:32 -374.960341* 0.0001 FIRE: 19 13:36:32 -374.960341* 0.0001 FIRE: 20 13:36:32 -374.960341* 0.0001 Optimization terminated successfully. Current function value: 0.882585 Iterations: 306 Function evaluations: 633 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8825848531762972 Vacancy Formation Energy (unrelaxed): 0.90893278737218 Unrelaxed Cell Volume: 5685.559690717874 Relaxed Cell Volume: 5683.546024822346 Relaxation Volume: 2.0136658955279927 Relaxed Cell Vector: [15.931070969782516, -7.965535524054467, 13.796712358524253, -2.5770289239276638e-06, 1.9724417427518986e-05, 25.85823365554493] Unrelaxed Cell Vector: [15.900815870147184, -7.950407935073592, 13.770510484446225, 0.0, 0.0, 25.965923583873007] Relaxed Cell: [[ 1.59310710e+01 0.00000000e+00 0.00000000e+00] [-7.96553552e+00 1.37967124e+01 0.00000000e+00] [-2.57702892e-06 1.97244174e-05 2.58582337e+01]] Unrelaxed Cell: [[15.90081587 0. 0. ] [-7.95040794 13.77051048 0. ] [ 0. 0. 25.96592358]] Supercell Size: 6 Unrelaxed Cell: [[19.08097904 0. 0. ] [-9.54048952 16.52461258 0. ] [ 0. 0. 31.1591083 ]] Unrelaxed Cell Vector: [19.080979044176622, -9.540489522088311, 16.52461258133547, 0.0, 0.0, 31.159108300647606] Unrelaxed Cell Energy: -652.0648351560427 Energy of Unrelaxed Cell With Vacancy: -652.0648351560427 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:37 -649.646493* 0.0473 FIRE: 1 13:36:37 -649.646740* 0.0459 FIRE: 2 13:36:37 -649.647203* 0.0432 FIRE: 3 13:36:37 -649.647824* 0.0393 FIRE: 4 13:36:37 -649.648527* 0.0343 FIRE: 5 13:36:37 -649.649229* 0.0283 FIRE: 6 13:36:37 -649.649853* 0.0217 FIRE: 7 13:36:37 -649.650336* 0.0146 FIRE: 8 13:36:37 -649.650669* 0.0077 FIRE: 9 13:36:37 -649.650805* 0.0078 FIRE: 10 13:36:37 -649.650811* 0.0077 FIRE: 11 13:36:37 -649.650823* 0.0075 FIRE: 12 13:36:37 -649.650841* 0.0073 FIRE: 13 13:36:37 -649.650863* 0.0070 FIRE: 14 13:36:37 -649.650888* 0.0066 FIRE: 15 13:36:37 -649.650916* 0.0061 FIRE: 16 13:36:37 -649.650945* 0.0056 FIRE: 17 13:36:37 -649.650977* 0.0050 FIRE: 18 13:36:37 -649.651011* 0.0043 FIRE: 19 13:36:37 -649.651043* 0.0037 FIRE: 20 13:36:37 -649.651072* 0.0030 FIRE: 21 13:36:37 -649.651096* 0.0027 FIRE: 22 13:36:37 -649.651114* 0.0030 FIRE: 23 13:36:37 -649.651128* 0.0030 FIRE: 24 13:36:37 -649.651139* 0.0030 FIRE: 25 13:36:37 -649.651148* 0.0026 FIRE: 26 13:36:37 -649.651154* 0.0019 FIRE: 27 13:36:37 -649.651155* 0.0018 FIRE: 28 13:36:37 -649.651157* 0.0017 FIRE: 29 13:36:37 -649.651159* 0.0016 FIRE: 30 13:36:37 -649.651162* 0.0015 FIRE: 31 13:36:37 -649.651165* 0.0014 FIRE: 32 13:36:37 -649.651168* 0.0012 FIRE: 33 13:36:37 -649.651171* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.866654 Iterations: 220 Function evaluations: 448 Current VFE: 0.8666538948842799 Energy of Supercell: -652.0648351560427 Unrelaxed Cell Volume: 9824.647145560479 Current Relaxed Cell Volume: 9822.718453494119 Current Relaxation Volume: 1.9286920663598721 Current Cell: [[ 1.91182591e+01 0.00000000e+00 0.00000000e+00] [-9.55912921e+00 1.65568979e+01 0.00000000e+00] [ 1.01098106e-04 1.13285739e-05 3.10316153e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:43 -649.688772* 0.0051 FIRE: 1 13:36:43 -649.688775* 0.0049 FIRE: 2 13:36:43 -649.688780* 0.0047 FIRE: 3 13:36:43 -649.688787* 0.0043 FIRE: 4 13:36:43 -649.688795* 0.0038 FIRE: 5 13:36:43 -649.688804* 0.0033 FIRE: 6 13:36:43 -649.688813* 0.0027 FIRE: 7 13:36:43 -649.688821* 0.0021 FIRE: 8 13:36:43 -649.688828* 0.0017 FIRE: 9 13:36:43 -649.688835* 0.0014 FIRE: 10 13:36:43 -649.688840* 0.0014 FIRE: 11 13:36:43 -649.688843* 0.0015 FIRE: 12 13:36:43 -649.688846* 0.0015 FIRE: 13 13:36:43 -649.688847* 0.0014 FIRE: 14 13:36:43 -649.688848* 0.0012 FIRE: 15 13:36:43 -649.688848* 0.0012 FIRE: 16 13:36:43 -649.688849* 0.0011 FIRE: 17 13:36:43 -649.688849* 0.0011 FIRE: 18 13:36:43 -649.688850* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.866575 Iterations: 181 Function evaluations: 389 Current VFE: 0.8665752355884706 Energy of Supercell: -652.0648351560427 Unrelaxed Cell Volume: 9824.647145560479 Current Relaxed Cell Volume: 9822.711385140046 Current Relaxation Volume: 1.9357604204324161 Current Cell: [[ 1.91183348e+01 0.00000000e+00 0.00000000e+00] [-9.55916706e+00 1.65569634e+01 0.00000000e+00] [ 1.01511449e-04 1.15832473e-05 3.10313473e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:50 -649.688851* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.866575 Iterations: 196 Function evaluations: 417 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:55 -649.688851* 0.0010 FIRE: 1 13:36:55 -649.688851* 0.0009 FIRE: 2 13:36:55 -649.688851* 0.0009 FIRE: 3 13:36:55 -649.688852* 0.0008 FIRE: 4 13:36:55 -649.688852* 0.0008 FIRE: 5 13:36:55 -649.688853* 0.0007 FIRE: 6 13:36:55 -649.688854* 0.0006 FIRE: 7 13:36:55 -649.688855* 0.0005 FIRE: 8 13:36:55 -649.688855* 0.0004 FIRE: 9 13:36:55 -649.688856* 0.0002 FIRE: 10 13:36:55 -649.688856* 0.0002 FIRE: 11 13:36:55 -649.688857* 0.0002 FIRE: 12 13:36:55 -649.688857* 0.0003 FIRE: 13 13:36:55 -649.688857* 0.0003 FIRE: 14 13:36:55 -649.688857* 0.0003 FIRE: 15 13:36:55 -649.688857* 0.0003 FIRE: 16 13:36:55 -649.688857* 0.0003 FIRE: 17 13:36:55 -649.688857* 0.0003 FIRE: 18 13:36:55 -649.688857* 0.0002 FIRE: 19 13:36:55 -649.688857* 0.0002 FIRE: 20 13:36:55 -649.688857* 0.0002 Optimization terminated successfully. Current function value: 0.866569 Iterations: 241 Function evaluations: 550 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8665685912428671 Vacancy Formation Energy (unrelaxed): 0.9089327873722368 Unrelaxed Cell Volume: 9824.647145560479 Relaxed Cell Volume: 9822.711385140046 Relaxation Volume: 1.9357604204324161 Relaxed Cell Vector: [19.118320254407422, -9.559160452134808, 16.556951287722825, 1.6762560633931257e-06, 1.740418615024459e-05, 31.031390123542966] Unrelaxed Cell Vector: [19.080979044176622, -9.540489522088311, 16.52461258133547, 0.0, 0.0, 31.159108300647606] Relaxed Cell: [[ 1.91183203e+01 0.00000000e+00 0.00000000e+00] [-9.55916045e+00 1.65569513e+01 0.00000000e+00] [ 1.67625606e-06 1.74041862e-05 3.10313901e+01]] Unrelaxed Cell: [[19.08097904 0. 0. ] [-9.54048952 16.52461258 0. ] [ 0. 0. 31.1591083 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.26114222 0. 0. ] [-11.13057111 19.27871468 0. ] [ 0. 0. 36.35229302]] Unrelaxed Cell Vector: [22.261142218206057, -11.130571109103029, 19.278714678224716, 0.0, 0.0, 36.352293017422205] Unrelaxed Cell Energy: -1035.4548076783499 Energy of Unrelaxed Cell With Vacancy: -1035.4548076783499 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:04 -1033.036466* 0.0473 FIRE: 1 13:37:04 -1033.036712* 0.0459 FIRE: 2 13:37:04 -1033.037175* 0.0432 FIRE: 3 13:37:04 -1033.037796* 0.0393 FIRE: 4 13:37:04 -1033.038500* 0.0343 FIRE: 5 13:37:04 -1033.039202* 0.0283 FIRE: 6 13:37:04 -1033.039825* 0.0217 FIRE: 7 13:37:04 -1033.040309* 0.0146 FIRE: 8 13:37:04 -1033.040642* 0.0077 FIRE: 9 13:37:04 -1033.040778* 0.0078 FIRE: 10 13:37:04 -1033.040784* 0.0077 FIRE: 11 13:37:04 -1033.040796* 0.0075 FIRE: 12 13:37:04 -1033.040814* 0.0073 FIRE: 13 13:37:04 -1033.040836* 0.0070 FIRE: 14 13:37:04 -1033.040862* 0.0066 FIRE: 15 13:37:04 -1033.040890* 0.0061 FIRE: 16 13:37:04 -1033.040919* 0.0056 FIRE: 17 13:37:04 -1033.040952* 0.0050 FIRE: 18 13:37:04 -1033.040985* 0.0043 FIRE: 19 13:37:04 -1033.041019* 0.0037 FIRE: 20 13:37:04 -1033.041049* 0.0030 FIRE: 21 13:37:04 -1033.041075* 0.0027 FIRE: 22 13:37:04 -1033.041096* 0.0030 FIRE: 23 13:37:04 -1033.041114* 0.0031 FIRE: 24 13:37:04 -1033.041131* 0.0030 FIRE: 25 13:37:04 -1033.041148* 0.0026 FIRE: 26 13:37:04 -1033.041162* 0.0018 FIRE: 27 13:37:04 -1033.041167* 0.0016 FIRE: 28 13:37:04 -1033.041168* 0.0016 FIRE: 29 13:37:04 -1033.041169* 0.0015 FIRE: 30 13:37:04 -1033.041171* 0.0014 FIRE: 31 13:37:04 -1033.041173* 0.0013 FIRE: 32 13:37:04 -1033.041175* 0.0011 FIRE: 33 13:37:04 -1033.041177* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844330 Iterations: 201 Function evaluations: 427 Current VFE: 0.8443297564840577 Energy of Supercell: -1035.4548076783499 Unrelaxed Cell Volume: 15601.175791329835 Current Relaxed Cell Volume: 15599.343246933371 Current Relaxation Volume: 1.8325443964640726 Current Cell: [[ 2.23052755e+01 0.00000000e+00 0.00000000e+00] [-1.11526376e+01 1.93169353e+01 0.00000000e+00] [ 1.05869183e-04 -5.05470535e-06 3.62043286e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:12 -1033.101069* 0.0046 FIRE: 1 13:37:12 -1033.101071* 0.0045 FIRE: 2 13:37:12 -1033.101076* 0.0043 FIRE: 3 13:37:12 -1033.101083* 0.0039 FIRE: 4 13:37:12 -1033.101091* 0.0035 FIRE: 5 13:37:12 -1033.101100* 0.0030 FIRE: 6 13:37:12 -1033.101108* 0.0025 FIRE: 7 13:37:12 -1033.101116* 0.0020 FIRE: 8 13:37:12 -1033.101123* 0.0016 FIRE: 9 13:37:12 -1033.101130* 0.0013 FIRE: 10 13:37:12 -1033.101134* 0.0013 FIRE: 11 13:37:12 -1033.101137* 0.0013 FIRE: 12 13:37:12 -1033.101139* 0.0013 FIRE: 13 13:37:12 -1033.101140* 0.0012 FIRE: 14 13:37:12 -1033.101141* 0.0012 FIRE: 15 13:37:12 -1033.101141* 0.0011 FIRE: 16 13:37:12 -1033.101142* 0.0011 FIRE: 17 13:37:12 -1033.101143* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844256 Iterations: 267 Function evaluations: 523 Current VFE: 0.8442557274274805 Energy of Supercell: -1035.4548076783499 Unrelaxed Cell Volume: 15601.175791329835 Current Relaxed Cell Volume: 15599.341054722376 Current Relaxation Volume: 1.8347366074594902 Current Cell: [[ 2.23053292e+01 0.00000000e+00 0.00000000e+00] [-1.11526646e+01 1.93169818e+01 0.00000000e+00] [ 1.15072629e-06 -8.03793034e-06 3.62041492e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:21 -1033.101143* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.844256 Iterations: 138 Function evaluations: 321 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:27 -1033.101143* 0.0010 FIRE: 1 13:37:27 -1033.101143* 0.0009 FIRE: 2 13:37:27 -1033.101143* 0.0009 FIRE: 3 13:37:27 -1033.101144* 0.0008 FIRE: 4 13:37:27 -1033.101145* 0.0007 FIRE: 5 13:37:27 -1033.101145* 0.0006 FIRE: 6 13:37:27 -1033.101146* 0.0005 FIRE: 7 13:37:27 -1033.101147* 0.0004 FIRE: 8 13:37:27 -1033.101148* 0.0003 FIRE: 9 13:37:27 -1033.101148* 0.0002 FIRE: 10 13:37:27 -1033.101149* 0.0002 FIRE: 11 13:37:27 -1033.101149* 0.0003 FIRE: 12 13:37:27 -1033.101149* 0.0004 FIRE: 13 13:37:27 -1033.101150* 0.0005 FIRE: 14 13:37:27 -1033.101150* 0.0004 FIRE: 15 13:37:27 -1033.101151* 0.0003 FIRE: 16 13:37:27 -1033.101151* 0.0003 FIRE: 17 13:37:27 -1033.101152* 0.0002 FIRE: 18 13:37:27 -1033.101152* 0.0002 FIRE: 19 13:37:27 -1033.101152* 0.0002 FIRE: 20 13:37:27 -1033.101152* 0.0002 Optimization terminated successfully. Current function value: 0.844247 Iterations: 196 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8442465235152667 Vacancy Formation Energy (unrelaxed): 0.9089327873734874 Unrelaxed Cell Volume: 15601.175791329835 Relaxed Cell Volume: 15599.341054722376 Relaxation Volume: 1.8347366074594902 Relaxed Cell Vector: [22.305324401927923, -11.152662096872767, 19.316977810216784, 1.1851393928638775e-06, -8.053555497486547e-06, 36.20416032377834] Unrelaxed Cell Vector: [22.261142218206057, -11.130571109103029, 19.278714678224716, 0.0, 0.0, 36.352293017422205] Relaxed Cell: [[ 2.23053244e+01 0.00000000e+00 0.00000000e+00] [-1.11526621e+01 1.93169778e+01 0.00000000e+00] [ 1.18513939e-06 -8.05355550e-06 3.62041603e+01]] Unrelaxed Cell: [[ 22.26114222 0. 0. ] [-11.13057111 19.27871468 0. ] [ 0. 0. 36.35229302]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.90893278737218, 0.9089327873722368, 0.9089327873734874] Formation Energy By Size: [0.8825848531762972, 0.8665685912428671, 0.8442465235152667] Relaxation Volume By Size: [2.0136658955279927, 1.9357604204324161, 1.8347366074594902] [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: [0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -1.68172434e-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: [0.88258485 0.86656859] Fitting Results: (array([0.84456823, 4.75207772]), 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: [2.0136659 1.93576042] Fitting Results: (array([ 1.82874741, 23.11481129]), 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: [0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -7.29550161e-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: [0.86656859 0.84424652] Fitting Results: (array([ 0.80628143, 13.02202641]), 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: [1.93576042 1.83473661] Fitting Results: (array([ 1.66291658, 58.93426973]), 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: [0.90893279 0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -2.23678104e-10]), array([4.22319346e-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: [0.88258485 0.86656859 0.84424652] Fitting Results: (array([0.82740435, 7.15254604]), array([5.68567947e-05]), 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: [2.0136659 1.93576042 1.83473661] Fitting Results: (array([ 1.75440585, 33.51191031]), array([0.00106663]), 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: [0.90893279 0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -4.55216691e-09, 1.84524078e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.88258485 0.86656859 0.84424652] Fitting Results: (array([ 0.76614205, 57.37604857, -214.10348796]), 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: [2.0136659 1.93576042 1.83473661] Fitting Results: (array([ 1.48906168, 251.04393238, -927.34202767]), 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: [0.90893279 0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -2.47331650e-09, 4.32571750e-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: [0.88258485 0.86656859 0.84424652] Fitting Results: (array([ 0.77715617, 33.25512472, -501.91347016]), 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: [2.0136659 1.93576042 1.83473661] Fitting Results: (array([ 1.53676691e+00, 1.46569472e+02, -2.17392748e+03]), 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: [0.90893279 0.90893279 0.90893279] Fitting Results: (array([ 9.08932787e-01, -1.78719068e-09, 1.40177967e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.88258485 0.86656859 0.84424652] Fitting Results: (array([ 7.84327992e-01, 2.52939994e+01, -1.62648647e+03]), 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: [2.0136659 1.93576042 1.83473661] Fitting Results: (array([ 1.56783010e+00, 1.12087614e+02, -7.04476734e+03]), 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: [[0.9089327873723149, 0.9089327873756142], [0.9089327873737942], [0.9089327873790736], [0.9089327873781246], [0.9089327873775067]] Formation Energy Fits By Size: [[0.8445682314441993, 0.8062814319470646], [0.8274043521979209], [0.7661420453774882], [0.7771561658549884], [0.784327991868433]] Relaxation Volume Fits By Size: [[1.8287474051912398, 1.6629165790960885], [1.75440584852441], [1.4890616807705266], [1.5367669139444835], [1.5678300962433651]] [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" 0.9089327873756142 "source-unit" "eV" "source-std-uncert-value" 9.203912213707295e-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" 3.180163174029437 "source-unit" "angstrom" } "host-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "host-c" { "source-value" 5.193184716774601 "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" 1.5094093406389868 "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" 3.180163174029437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.193184716774601 "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" 0.8062814319470646 "source-unit" "eV" "source-std-uncert-value" 0.04013938762479927 } "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" 3.180163174029437 "source-unit" "angstrom" } "host-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "host-c" { "source-value" 5.193184716774601 "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" 1.5094093406389868 "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" 3.180163174029437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.193184716774601 "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" 1.6629165790960885 "source-unit" "angstrom^3" "source-std-uncert-value" 0.1738638458927193 } "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" 3.180163174029437 "source-unit" "angstrom" } "host-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "host-c" { "source-value" 5.193184716774601 "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" ] } } ]