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: W bcc MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 [3.163879469037056] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.81939735 0. 0. ] [ 0. 15.81939735 0. ] [ 0. 0. 15.81939735]] Unrelaxed Cell Vector: [15.81939734518528, 0.0, 15.81939734518528, 0.0, 0.0, 15.81939734518528] Unrelaxed Cell Energy: -2165.0000018422443 Energy of Unrelaxed Cell With Vacancy: -2165.0000018422443 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:25 -2152.017322* 0.8456 FIRE: 1 18:33:25 -2152.098955* 0.7406 FIRE: 2 18:33:25 -2152.222993* 0.5427 FIRE: 3 18:33:25 -2152.331340* 0.2798 FIRE: 4 18:33:25 -2152.379648* 0.1144 FIRE: 5 18:33:25 -2152.366266* 0.2638 FIRE: 6 18:33:25 -2152.368803* 0.2517 FIRE: 7 18:33:25 -2152.373450* 0.2283 FIRE: 8 18:33:25 -2152.379434* 0.1946 FIRE: 9 18:33:25 -2152.385778* 0.1526 FIRE: 10 18:33:25 -2152.391487* 0.1101 FIRE: 11 18:33:25 -2152.395734* 0.0695 FIRE: 12 18:33:25 -2152.398044* 0.0312 FIRE: 13 18:33:26 -2152.398413* 0.0434 FIRE: 14 18:33:26 -2152.398453* 0.0426 FIRE: 15 18:33:26 -2152.398531* 0.0409 FIRE: 16 18:33:26 -2152.398642* 0.0386 FIRE: 17 18:33:26 -2152.398777* 0.0354 FIRE: 18 18:33:26 -2152.398927* 0.0316 FIRE: 19 18:33:26 -2152.399082* 0.0272 FIRE: 20 18:33:26 -2152.399232* 0.0223 FIRE: 21 18:33:26 -2152.399378* 0.0164 FIRE: 22 18:33:26 -2152.399505* 0.0095 FIRE: 23 18:33:26 -2152.399589* 0.0049 FIRE: 24 18:33:26 -2152.399613* 0.0065 FIRE: 25 18:33:26 -2152.399614* 0.0064 FIRE: 26 18:33:26 -2152.399615* 0.0063 FIRE: 27 18:33:26 -2152.399617* 0.0061 FIRE: 28 18:33:26 -2152.399620* 0.0059 FIRE: 29 18:33:26 -2152.399623* 0.0057 FIRE: 30 18:33:26 -2152.399627* 0.0054 FIRE: 31 18:33:26 -2152.399631* 0.0050 FIRE: 32 18:33:26 -2152.399635* 0.0046 FIRE: 33 18:33:26 -2152.399640* 0.0041 FIRE: 34 18:33:26 -2152.399646* 0.0035 FIRE: 35 18:33:26 -2152.399652* 0.0028 FIRE: 36 18:33:26 -2152.399658* 0.0021 FIRE: 37 18:33:26 -2152.399663* 0.0017 FIRE: 38 18:33:26 -2152.399668* 0.0020 FIRE: 39 18:33:26 -2152.399671* 0.0028 FIRE: 40 18:33:26 -2152.399674* 0.0032 FIRE: 41 18:33:26 -2152.399676* 0.0032 FIRE: 42 18:33:26 -2152.399676* 0.0026 FIRE: 43 18:33:26 -2152.399677* 0.0026 FIRE: 44 18:33:26 -2152.399677* 0.0025 FIRE: 45 18:33:26 -2152.399677* 0.0023 FIRE: 46 18:33:26 -2152.399678* 0.0021 FIRE: 47 18:33:26 -2152.399678* 0.0018 FIRE: 48 18:33:26 -2152.399679* 0.0015 FIRE: 49 18:33:26 -2152.399679* 0.0012 FIRE: 50 18:33:26 -2152.399680* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.932339 Iterations: 293 Function evaluations: 558 Current VFE: 3.932338607942711 Energy of Supercell: -2165.0000018422443 Unrelaxed Cell Volume: 3958.8569016363526 Current Relaxed Cell Volume: 3953.1625285091427 Current Relaxation Volume: 5.6943731272099285 Current Cell: [[1.58118087e+01 0.00000000e+00 0.00000000e+00] [7.77702294e-06 1.58118082e+01 0.00000000e+00] [4.19290376e-05 8.88821272e-05 1.58118098e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:40 -2152.407663* 0.0078 FIRE: 1 18:33:41 -2152.407668* 0.0066 FIRE: 2 18:33:41 -2152.407676* 0.0046 FIRE: 3 18:33:41 -2152.407681* 0.0019 FIRE: 4 18:33:41 -2152.407683* 0.0013 FIRE: 5 18:33:41 -2152.407683* 0.0013 FIRE: 6 18:33:41 -2152.407683* 0.0011 FIRE: 7 18:33:41 -2152.407683* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.932318 Iterations: 300 Function evaluations: 570 Current VFE: 3.932318381449477 Energy of Supercell: -2165.0000018422443 Unrelaxed Cell Volume: 3958.8569016363526 Current Relaxed Cell Volume: 3953.1487960250456 Current Relaxation Volume: 5.708105611307019 Current Cell: [[ 1.58117906e+01 0.00000000e+00 0.00000000e+00] [ 4.10222683e-06 1.58117908e+01 0.00000000e+00] [-2.26657931e-07 -3.59129185e-07 1.58117903e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:00 -2152.407683* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.932318 Iterations: 158 Function evaluations: 334 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:10 -2152.407683* 0.0010 FIRE: 1 18:34:10 -2152.407684* 0.0008 FIRE: 2 18:34:10 -2152.407684* 0.0005 FIRE: 3 18:34:10 -2152.407684* 0.0002 FIRE: 4 18:34:10 -2152.407684* 0.0005 FIRE: 5 18:34:10 -2152.407684* 0.0004 FIRE: 6 18:34:10 -2152.407684* 0.0004 FIRE: 7 18:34:10 -2152.407684* 0.0003 FIRE: 8 18:34:10 -2152.407684* 0.0003 FIRE: 9 18:34:10 -2152.407684* 0.0002 FIRE: 10 18:34:10 -2152.407684* 0.0001 FIRE: 11 18:34:10 -2152.407684* 0.0001 FIRE: 12 18:34:10 -2152.407684* 0.0001 FIRE: 13 18:34:10 -2152.407684* 0.0001 FIRE: 14 18:34:10 -2152.407684* 0.0001 FIRE: 15 18:34:10 -2152.407684* 0.0001 FIRE: 16 18:34:10 -2152.407684* 0.0001 FIRE: 17 18:34:10 -2152.407684* 0.0001 FIRE: 18 18:34:10 -2152.407684* 0.0001 FIRE: 19 18:34:10 -2152.407684* 0.0001 FIRE: 20 18:34:10 -2152.407684* 0.0001 Optimization terminated successfully. Current function value: 3.932318 Iterations: 165 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.9323175048925805 Vacancy Formation Energy (unrelaxed): 4.322680120031237 Unrelaxed Cell Volume: 3958.8569016363526 Relaxed Cell Volume: 3953.1487960250456 Relaxation Volume: 5.708105611307019 Relaxed Cell Vector: [15.811790777526394, 3.919717255726574e-06, 15.811790599030012, -2.3052811582278693e-07, -3.6396449105537284e-07, 15.811790797405978] Unrelaxed Cell Vector: [15.81939734518528, 0.0, 15.81939734518528, 0.0, 0.0, 15.81939734518528] Relaxed Cell: [[ 1.58117908e+01 0.00000000e+00 0.00000000e+00] [ 3.91971726e-06 1.58117906e+01 0.00000000e+00] [-2.30528116e-07 -3.63964491e-07 1.58117908e+01]] Unrelaxed Cell: [[15.81939735 0. 0. ] [ 0. 15.81939735 0. ] [ 0. 0. 15.81939735]] Supercell Size: 6 Unrelaxed Cell: [[18.98327681 0. 0. ] [ 0. 18.98327681 0. ] [ 0. 0. 18.98327681]] Unrelaxed Cell Vector: [18.983276814222336, 0.0, 18.983276814222336, 0.0, 0.0, 18.983276814222336] Unrelaxed Cell Energy: -3741.1200031832614 Energy of Unrelaxed Cell With Vacancy: -3741.1200031832614 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:15 -3728.137323* 0.8456 FIRE: 1 18:34:15 -3728.218956* 0.7406 FIRE: 2 18:34:15 -3728.342992* 0.5427 FIRE: 3 18:34:15 -3728.451341* 0.2798 FIRE: 4 18:34:15 -3728.499699* 0.1149 FIRE: 5 18:34:15 -3728.486549* 0.2642 FIRE: 6 18:34:15 -3728.489115* 0.2521 FIRE: 7 18:34:15 -3728.493820* 0.2286 FIRE: 8 18:34:15 -3728.499888* 0.1949 FIRE: 9 18:34:15 -3728.506343* 0.1529 FIRE: 10 18:34:15 -3728.512186* 0.1097 FIRE: 11 18:34:15 -3728.516596* 0.0690 FIRE: 12 18:34:15 -3728.519103* 0.0319 FIRE: 13 18:34:15 -3728.519739* 0.0428 FIRE: 14 18:34:15 -3728.519786* 0.0419 FIRE: 15 18:34:15 -3728.519877* 0.0403 FIRE: 16 18:34:15 -3728.520005* 0.0379 FIRE: 17 18:34:15 -3728.520163* 0.0347 FIRE: 18 18:34:15 -3728.520341* 0.0309 FIRE: 19 18:34:15 -3728.520529* 0.0265 FIRE: 20 18:34:15 -3728.520714* 0.0216 FIRE: 21 18:34:15 -3728.520904* 0.0157 FIRE: 22 18:34:15 -3728.521081* 0.0092 FIRE: 23 18:34:15 -3728.521224* 0.0078 FIRE: 24 18:34:15 -3728.521315* 0.0067 FIRE: 25 18:34:15 -3728.521349* 0.0140 FIRE: 26 18:34:15 -3728.521352* 0.0138 FIRE: 27 18:34:15 -3728.521358* 0.0135 FIRE: 28 18:34:15 -3728.521366* 0.0131 FIRE: 29 18:34:15 -3728.521376* 0.0125 FIRE: 30 18:34:15 -3728.521388* 0.0118 FIRE: 31 18:34:15 -3728.521402* 0.0110 FIRE: 32 18:34:15 -3728.521417* 0.0101 FIRE: 33 18:34:15 -3728.521434* 0.0090 FIRE: 34 18:34:15 -3728.521453* 0.0076 FIRE: 35 18:34:15 -3728.521474* 0.0060 FIRE: 36 18:34:15 -3728.521495* 0.0042 FIRE: 37 18:34:15 -3728.521516* 0.0035 FIRE: 38 18:34:15 -3728.521535* 0.0031 FIRE: 39 18:34:15 -3728.521553* 0.0034 FIRE: 40 18:34:15 -3728.521571* 0.0044 FIRE: 41 18:34:15 -3728.521588* 0.0047 FIRE: 42 18:34:15 -3728.521605* 0.0048 FIRE: 43 18:34:15 -3728.521620* 0.0041 FIRE: 44 18:34:15 -3728.521628* 0.0024 FIRE: 45 18:34:15 -3728.521623* 0.0017 FIRE: 46 18:34:15 -3728.521623* 0.0016 FIRE: 47 18:34:15 -3728.521624* 0.0015 FIRE: 48 18:34:15 -3728.521625* 0.0014 FIRE: 49 18:34:15 -3728.521625* 0.0012 FIRE: 50 18:34:15 -3728.521626* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.933750 Iterations: 526 Function evaluations: 911 Current VFE: 3.933750032128046 Energy of Supercell: -3741.1200031832614 Unrelaxed Cell Volume: 6840.904726027623 Current Relaxed Cell Volume: 6835.213690015461 Current Relaxation Volume: 5.691036012161931 Current Cell: [[ 1.89780114e+01 0.00000000e+00 0.00000000e+00] [-3.38597067e-08 1.89780112e+01 0.00000000e+00] [ 3.85457158e-07 -1.14371590e-07 1.89780110e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:44 -3728.526253* 0.0043 FIRE: 1 18:34:44 -3728.526256* 0.0037 FIRE: 2 18:34:44 -3728.526259* 0.0026 FIRE: 3 18:34:44 -3728.526262* 0.0011 FIRE: 4 18:34:44 -3728.526263* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.933740 Iterations: 145 Function evaluations: 327 Current VFE: 3.9337402063929403 Energy of Supercell: -3741.1200031832614 Unrelaxed Cell Volume: 6840.904726027623 Current Relaxed Cell Volume: 6835.205156315078 Current Relaxation Volume: 5.699569712544871 Current Cell: [[ 1.89780033e+01 0.00000000e+00 0.00000000e+00] [-3.39378820e-08 1.89780032e+01 0.00000000e+00] [ 3.93772886e-07 -1.14638946e-07 1.89780034e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:54 -3728.526263* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.933740 Iterations: 117 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:58 -3728.526263* 0.0009 FIRE: 1 18:34:58 -3728.526263* 0.0007 FIRE: 2 18:34:58 -3728.526263* 0.0004 FIRE: 3 18:34:58 -3728.526264* 0.0001 FIRE: 4 18:34:58 -3728.526264* 0.0004 FIRE: 5 18:34:58 -3728.526264* 0.0004 FIRE: 6 18:34:58 -3728.526264* 0.0003 FIRE: 7 18:34:58 -3728.526264* 0.0003 FIRE: 8 18:34:58 -3728.526264* 0.0002 FIRE: 9 18:34:58 -3728.526264* 0.0001 FIRE: 10 18:34:58 -3728.526264* 0.0001 FIRE: 11 18:34:58 -3728.526264* 0.0001 FIRE: 12 18:34:58 -3728.526264* 0.0002 FIRE: 13 18:34:58 -3728.526264* 0.0002 FIRE: 14 18:34:58 -3728.526264* 0.0002 FIRE: 15 18:34:58 -3728.526264* 0.0002 FIRE: 16 18:34:58 -3728.526264* 0.0001 FIRE: 17 18:34:58 -3728.526264* 0.0001 FIRE: 18 18:34:58 -3728.526264* 0.0001 FIRE: 19 18:34:58 -3728.526264* 0.0001 FIRE: 20 18:34:58 -3728.526264* 0.0000 Optimization terminated successfully. Current function value: 3.933739 Iterations: 179 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.933739294021052 Vacancy Formation Energy (unrelaxed): 4.322680120032146 Unrelaxed Cell Volume: 6840.904726027623 Relaxed Cell Volume: 6835.205156315078 Relaxation Volume: 5.699569712544871 Relaxed Cell Vector: [18.97800422632363, -3.45360648623325e-08, 18.97800434153098, 3.975236874299702e-07, -1.1443189657683977e-07, 18.978004315155786] Unrelaxed Cell Vector: [18.983276814222336, 0.0, 18.983276814222336, 0.0, 0.0, 18.983276814222336] Relaxed Cell: [[ 1.89780042e+01 0.00000000e+00 0.00000000e+00] [-3.45360649e-08 1.89780043e+01 0.00000000e+00] [ 3.97523687e-07 -1.14431897e-07 1.89780043e+01]] Unrelaxed Cell: [[18.98327681 0. 0. ] [ 0. 18.98327681 0. ] [ 0. 0. 18.98327681]] Supercell Size: 7 Unrelaxed Cell: [[22.14715628 0. 0. ] [ 0. 22.14715628 0. ] [ 0. 0. 22.14715628]] Unrelaxed Cell Vector: [22.147156283259392, 0.0, 22.147156283259392, 0.0, 0.0, 22.147156283259392] Unrelaxed Cell Energy: -5940.760005055031 Energy of Unrelaxed Cell With Vacancy: -5940.760005055031 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:03 -5927.777325* 0.8456 FIRE: 1 18:35:03 -5927.858959* 0.7406 FIRE: 2 18:35:03 -5927.982998* 0.5427 FIRE: 3 18:35:03 -5928.091351* 0.2798 FIRE: 4 18:35:03 -5928.139712* 0.1150 FIRE: 5 18:35:03 -5928.126586* 0.2644 FIRE: 6 18:35:03 -5928.129159* 0.2523 FIRE: 7 18:35:03 -5928.133878* 0.2288 FIRE: 8 18:35:03 -5928.139967* 0.1951 FIRE: 9 18:35:03 -5928.146451* 0.1530 FIRE: 10 18:35:03 -5928.152333* 0.1097 FIRE: 11 18:35:03 -5928.156793* 0.0690 FIRE: 12 18:35:03 -5928.159368* 0.0321 FIRE: 13 18:35:03 -5928.160104* 0.0425 FIRE: 14 18:35:03 -5928.160153* 0.0417 FIRE: 15 18:35:03 -5928.160249* 0.0400 FIRE: 16 18:35:03 -5928.160385* 0.0376 FIRE: 17 18:35:03 -5928.160554* 0.0345 FIRE: 18 18:35:03 -5928.160746* 0.0306 FIRE: 19 18:35:03 -5928.160949* 0.0262 FIRE: 20 18:35:03 -5928.161152* 0.0213 FIRE: 21 18:35:03 -5928.161364* 0.0154 FIRE: 22 18:35:03 -5928.161570* 0.0097 FIRE: 23 18:35:03 -5928.161750* 0.0084 FIRE: 24 18:35:03 -5928.161887* 0.0068 FIRE: 25 18:35:03 -5928.161976* 0.0141 FIRE: 26 18:35:03 -5928.162034* 0.0197 FIRE: 27 18:35:03 -5928.162090* 0.0230 FIRE: 28 18:35:03 -5928.162172* 0.0231 FIRE: 29 18:35:03 -5928.162287* 0.0196 FIRE: 30 18:35:03 -5928.162410* 0.0123 FIRE: 31 18:35:03 -5928.162479* 0.0055 FIRE: 32 18:35:03 -5928.162449* 0.0092 FIRE: 33 18:35:03 -5928.162456* 0.0089 FIRE: 34 18:35:03 -5928.162469* 0.0082 FIRE: 35 18:35:03 -5928.162485* 0.0071 FIRE: 36 18:35:03 -5928.162503* 0.0058 FIRE: 37 18:35:03 -5928.162521* 0.0043 FIRE: 38 18:35:03 -5928.162536* 0.0027 FIRE: 39 18:35:03 -5928.162547* 0.0016 FIRE: 40 18:35:03 -5928.162555* 0.0024 FIRE: 41 18:35:03 -5928.162560* 0.0035 FIRE: 42 18:35:04 -5928.162563* 0.0040 FIRE: 43 18:35:04 -5928.162565* 0.0037 FIRE: 44 18:35:04 -5928.162567* 0.0028 FIRE: 45 18:35:04 -5928.162568* 0.0027 FIRE: 46 18:35:04 -5928.162569* 0.0026 FIRE: 47 18:35:04 -5928.162570* 0.0023 FIRE: 48 18:35:04 -5928.162572* 0.0020 FIRE: 49 18:35:04 -5928.162573* 0.0017 FIRE: 50 18:35:04 -5928.162575* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.934513 Iterations: 385 Function evaluations: 693 Current VFE: 3.934513165912904 Energy of Supercell: -5940.760005055031 Unrelaxed Cell Volume: 10863.103338090163 Current Relaxed Cell Volume: 10857.41241770497 Current Relaxation Volume: 5.69092038519193 Current Cell: [[2.21432888e+01 0.00000000e+00 0.00000000e+00] [2.16763739e-05 2.21432872e+01 0.00000000e+00] [3.73997852e-05 2.54227232e-06 2.21432885e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:17 -5928.165492* 0.0026 FIRE: 1 18:35:17 -5928.165493* 0.0021 FIRE: 2 18:35:17 -5928.165495* 0.0012 FIRE: 3 18:35:17 -5928.165496* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.934509 Iterations: 232 Function evaluations: 461 Current VFE: 3.934508646253562 Energy of Supercell: -5940.760005055031 Unrelaxed Cell Volume: 10863.103338090163 Current Relaxed Cell Volume: 10857.409620740771 Current Relaxation Volume: 5.693717349391591 Current Cell: [[2.21432864e+01 0.00000000e+00 0.00000000e+00] [7.66346285e-08 2.21432861e+01 0.00000000e+00] [6.79827277e-08 2.53590517e-06 2.21432862e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:26 -5928.165496* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.934509 Iterations: 101 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:33 -5928.165496* 0.0005 FIRE: 1 18:35:33 -5928.165497* 0.0004 FIRE: 2 18:35:33 -5928.165497* 0.0003 FIRE: 3 18:35:33 -5928.165497* 0.0002 FIRE: 4 18:35:33 -5928.165497* 0.0002 FIRE: 5 18:35:33 -5928.165497* 0.0002 FIRE: 6 18:35:33 -5928.165497* 0.0002 FIRE: 7 18:35:33 -5928.165497* 0.0002 FIRE: 8 18:35:33 -5928.165497* 0.0002 FIRE: 9 18:35:33 -5928.165497* 0.0001 FIRE: 10 18:35:33 -5928.165497* 0.0001 FIRE: 11 18:35:33 -5928.165497* 0.0001 FIRE: 12 18:35:33 -5928.165497* 0.0001 FIRE: 13 18:35:33 -5928.165497* 0.0001 FIRE: 14 18:35:33 -5928.165497* 0.0001 FIRE: 15 18:35:33 -5928.165497* 0.0001 FIRE: 16 18:35:33 -5928.165497* 0.0000 FIRE: 17 18:35:33 -5928.165497* 0.0000 FIRE: 18 18:35:33 -5928.165497* 0.0000 FIRE: 19 18:35:33 -5928.165497* 0.0000 FIRE: 20 18:35:33 -5928.165497* 0.0000 Optimization terminated successfully. Current function value: 3.934508 Iterations: 165 Function evaluations: 401 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.9345078583519353 Vacancy Formation Energy (unrelaxed): 4.322680120025325 Unrelaxed Cell Volume: 10863.103338090163 Relaxed Cell Volume: 10857.409620740771 Relaxation Volume: 5.693717349391591 Relaxed Cell Vector: [22.14328638513348, 7.855046027755348e-08, 22.143286125926693, 6.79827076887601e-08, 2.5993033202487956e-06, 22.14328624153974] Unrelaxed Cell Vector: [22.147156283259392, 0.0, 22.147156283259392, 0.0, 0.0, 22.147156283259392] Relaxed Cell: [[2.21432864e+01 0.00000000e+00 0.00000000e+00] [7.85504603e-08 2.21432861e+01 0.00000000e+00] [6.79827077e-08 2.59930332e-06 2.21432862e+01]] Unrelaxed Cell: [[22.14715628 0. 0. ] [ 0. 22.14715628 0. ] [ 0. 0. 22.14715628]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.322680120031237, 4.322680120032146, 4.322680120025325] Formation Energy By Size: [3.9323175048925805, 3.933739294021052, 3.9345078583519353] Relaxation Volume By Size: [5.708105611307019, 5.699569712544871, 5.693717349391591] [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: [4.32268012 4.32268012] Fitting Results: (array([ 4.32268012e+00, -2.69821254e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.9323175 3.93373929] Fitting Results: (array([ 3.9356923 , -0.42184952]), 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: [5.70810561 5.69956971] Fitting Results: (array([5.68784458, 2.5326293 ]), 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: [4.32268012 4.32268012] Fitting Results: (array([4.32268012e+00, 3.97959767e-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: [3.93373929 3.93450786] Fitting Results: (array([ 3.93581502, -0.44835743]), 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: [5.69956971 5.69371735] Fitting Results: (array([5.68376372, 3.41409355]), 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: [4.32268012 4.32268012 4.32268012] Fitting Results: (array([4.32268012e+00, 9.63257173e-10]), array([1.50125748e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.9323175 3.93373929 3.93450786] Fitting Results: (array([ 3.93574732, -0.42954381]), array([5.84154601e-10]), 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: [5.70810561 5.69956971 5.69371735] Fitting Results: (array([5.68601514, 2.78848664]), array([6.45931031e-07]), 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: [4.32268012 4.32268012 4.32268012] Fitting Results: (array([ 4.32268012e+00, 2.67706066e-08, -1.10017089e-07]), 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: [3.9323175 3.93373929 3.93450786] Fitting Results: (array([ 3.93594368, -0.5905267 , 0.68627228]), 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: [5.70810561 5.69956971 5.69371735] Fitting Results: (array([ 5.67948541, 8.14163013, -22.82052496]), 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: [4.32268012 4.32268012 4.32268012] Fitting Results: (array([ 4.32268012e+00, 1.43760686e-08, -2.57908263e-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: [3.9323175 3.93373929 3.93450786] Fitting Results: (array([ 3.93590838, -0.51321119, 1.60879818]), 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: [5.70810561 5.69956971 5.69371735] Fitting Results: (array([ 5.68065937, 5.57066713, -53.49716151]), 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: [4.32268012 4.32268012 4.32268012] Fitting Results: (array([ 4.32268012e+00, 1.02852440e-08, -8.35770159e-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: [3.9323175 3.93373929 3.93450786] Fitting Results: (array([ 3.93588539, -0.48769315, 5.21342547]), 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: [5.70810561 5.69956971 5.69371735] Fitting Results: (array([ 5.68142379, 4.72211926, -173.36137495]), 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: [[4.322680120033395, 4.322680120013723], [4.322680120024579], [4.322680119993097], [4.322680119998757], [4.3226801200024445]] Formation Energy Fits By Size: [[3.9356923010656564, 3.935815022883201], [3.935747316958468], [3.9359436828532086], [3.9359083789651477], [3.935885390897851]] Relaxation Volume Fits By Size: [[5.687844576882582, 5.683763723871051], [5.68601514038667], [5.679485410229931], [5.680659365935562], [5.681423785217652]] [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" 4.322680120013723 "source-unit" "eV" "source-std-uncert-value" 7.879016268787591e-07 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-c" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.660000007369023 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.935815022883201 "source-unit" "eV" "source-std-uncert-value" 0.00012866238250298868 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-c" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.660000007369023 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.683763723871051 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004278313641120419 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-c" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]