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: Si diamond Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 [5.428877472877502] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28663242 0. 0. ] [ 0. 16.28663242 0. ] [ 0. 0. 16.28663242]] Unrelaxed Cell Vector: [16.286632418632507, 0.0, 16.286632418632507, 0.0, 0.0, 16.286632418632507] Unrelaxed Cell Energy: -999.7375671762279 Energy of Unrelaxed Cell With Vacancy: -999.7375671762279 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -991.917281* 0.2259 FIRE: 1 16:19:43 -991.924262* 0.1878 FIRE: 2 16:19:43 -991.934703* 0.1809 FIRE: 3 16:19:43 -991.944421* 0.1709 FIRE: 4 16:19:43 -991.951686* 0.1501 FIRE: 5 16:19:43 -991.957322* 0.1160 FIRE: 6 16:19:43 -991.962069* 0.0817 FIRE: 7 16:19:43 -991.965484* 0.0581 FIRE: 8 16:19:43 -991.967246* 0.0567 FIRE: 9 16:19:43 -991.967551* 0.0542 FIRE: 10 16:19:43 -991.968106* 0.0495 FIRE: 11 16:19:43 -991.968813* 0.0429 FIRE: 12 16:19:43 -991.969563* 0.0350 FIRE: 13 16:19:43 -991.970260* 0.0267 FIRE: 14 16:19:43 -991.970850* 0.0253 FIRE: 15 16:19:43 -991.971320* 0.0220 FIRE: 16 16:19:43 -991.971715* 0.0172 FIRE: 17 16:19:43 -991.972009* 0.0155 FIRE: 18 16:19:43 -991.972153* 0.0165 FIRE: 19 16:19:43 -991.972164* 0.0164 FIRE: 20 16:19:43 -991.972185* 0.0161 FIRE: 21 16:19:43 -991.972216* 0.0157 FIRE: 22 16:19:43 -991.972253* 0.0152 FIRE: 23 16:19:43 -991.972295* 0.0146 FIRE: 24 16:19:43 -991.972339* 0.0138 FIRE: 25 16:19:43 -991.972384* 0.0130 FIRE: 26 16:19:43 -991.972430* 0.0120 FIRE: 27 16:19:43 -991.972476* 0.0108 FIRE: 28 16:19:43 -991.972520* 0.0095 FIRE: 29 16:19:43 -991.972560* 0.0080 FIRE: 30 16:19:43 -991.972595* 0.0064 FIRE: 31 16:19:43 -991.972628* 0.0055 FIRE: 32 16:19:43 -991.972662* 0.0056 FIRE: 33 16:19:43 -991.972697* 0.0064 FIRE: 34 16:19:43 -991.972734* 0.0061 FIRE: 35 16:19:43 -991.972764* 0.0044 FIRE: 36 16:19:43 -991.972777* 0.0020 FIRE: 37 16:19:43 -991.972778* 0.0019 FIRE: 38 16:19:43 -991.972779* 0.0018 FIRE: 39 16:19:43 -991.972782* 0.0016 FIRE: 40 16:19:43 -991.972784* 0.0014 FIRE: 41 16:19:43 -991.972786* 0.0012 FIRE: 42 16:19:43 -991.972788* 0.0010 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133630 Iterations: 378 Function evaluations: 678 Current VFE: 3.13363026399054 Energy of Supercell: -999.7375671762279 Unrelaxed Cell Volume: 4320.100837580858 Current Relaxed Cell Volume: 4313.900010503796 Current Relaxation Volume: 6.200827077062058 Current Cell: [[ 1.62788362e+01 0.00000000e+00 0.00000000e+00] [-4.86235239e-06 1.62788369e+01 0.00000000e+00] [ 1.90252200e-05 4.35733231e-05 1.62788360e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -991.975522* 0.0116 FIRE: 1 16:19:44 -991.975528* 0.0107 FIRE: 2 16:19:44 -991.975538* 0.0089 FIRE: 3 16:19:44 -991.975549* 0.0067 FIRE: 4 16:19:44 -991.975560* 0.0043 FIRE: 5 16:19:44 -991.975570* 0.0031 FIRE: 6 16:19:44 -991.975578* 0.0023 FIRE: 7 16:19:44 -991.975583* 0.0017 FIRE: 8 16:19:44 -991.975586* 0.0014 FIRE: 9 16:19:44 -991.975587* 0.0011 FIRE: 10 16:19:44 -991.975587* 0.0011 FIRE: 11 16:19:44 -991.975587* 0.0011 FIRE: 12 16:19:44 -991.975588* 0.0012 FIRE: 13 16:19:44 -991.975588* 0.0012 FIRE: 14 16:19:44 -991.975589* 0.0012 FIRE: 15 16:19:44 -991.975589* 0.0012 FIRE: 16 16:19:44 -991.975590* 0.0010 FIRE: 17 16:19:44 -991.975590* 0.0008 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133561 Iterations: 167 Function evaluations: 365 Current VFE: 3.133560747732531 Energy of Supercell: -999.7375671762279 Unrelaxed Cell Volume: 4320.100837580858 Current Relaxed Cell Volume: 4313.744904759603 Current Relaxation Volume: 6.35593282125501 Current Cell: [[ 1.62786411e+01 0.00000000e+00 0.00000000e+00] [-5.00008680e-06 1.62786411e+01 0.00000000e+00] [ 1.90079240e-05 4.30483284e-05 1.62786417e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:45 -991.975592* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.133561 Iterations: 242 Function evaluations: 455 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -991.975592* 0.0005 FIRE: 1 16:19:46 -991.975592* 0.0004 FIRE: 2 16:19:46 -991.975592* 0.0003 FIRE: 3 16:19:46 -991.975592* 0.0002 FIRE: 4 16:19:46 -991.975592* 0.0002 FIRE: 5 16:19:46 -991.975592* 0.0002 FIRE: 6 16:19:46 -991.975592* 0.0002 FIRE: 7 16:19:46 -991.975592* 0.0001 FIRE: 8 16:19:46 -991.975592* 0.0001 FIRE: 9 16:19:46 -991.975592* 0.0001 FIRE: 10 16:19:46 -991.975592* 0.0001 FIRE: 11 16:19:46 -991.975592* 0.0001 FIRE: 12 16:19:46 -991.975592* 0.0001 FIRE: 13 16:19:46 -991.975592* 0.0001 FIRE: 14 16:19:46 -991.975592* 0.0001 FIRE: 15 16:19:46 -991.975592* 0.0001 FIRE: 16 16:19:46 -991.975592* 0.0001 FIRE: 17 16:19:46 -991.975592* 0.0001 FIRE: 18 16:19:46 -991.975592* 0.0001 FIRE: 19 16:19:46 -991.975592* 0.0000 FIRE: 20 16:19:46 -991.975592* 0.0000 Optimization terminated successfully. Current function value: 3.133560 Iterations: 264 Function evaluations: 547 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.133560127192368 Vacancy Formation Energy (unrelaxed): 3.1918713900478224 Unrelaxed Cell Volume: 4320.100837580858 Relaxed Cell Volume: 4313.744904759603 Relaxation Volume: 6.35593282125501 Relaxed Cell Vector: [16.27864362832039, -6.793677809611289e-06, 16.27864346979062, 4.179990142385981e-06, 9.012791640752383e-06, 16.278643491161247] Unrelaxed Cell Vector: [16.286632418632507, 0.0, 16.286632418632507, 0.0, 0.0, 16.286632418632507] Relaxed Cell: [[ 1.62786436e+01 0.00000000e+00 0.00000000e+00] [-6.79367781e-06 1.62786435e+01 0.00000000e+00] [ 4.17999014e-06 9.01279164e-06 1.62786435e+01]] Unrelaxed Cell: [[16.28663242 0. 0. ] [ 0. 16.28663242 0. ] [ 0. 0. 16.28663242]] Supercell Size: 4 Unrelaxed Cell: [[21.71550989 0. 0. ] [ 0. 21.71550989 0. ] [ 0. 0. 21.71550989]] Unrelaxed Cell Vector: [21.71550989151001, 0.0, 21.71550989151001, 0.0, 0.0, 21.71550989151001] Unrelaxed Cell Energy: -2369.748307380681 Energy of Unrelaxed Cell With Vacancy: -2369.748307380681 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2361.928021* 0.2259 FIRE: 1 16:19:47 -2361.935002* 0.1878 FIRE: 2 16:19:47 -2361.945443* 0.1809 FIRE: 3 16:19:47 -2361.955161* 0.1709 FIRE: 4 16:19:47 -2361.962426* 0.1501 FIRE: 5 16:19:47 -2361.968062* 0.1160 FIRE: 6 16:19:47 -2361.972809* 0.0817 FIRE: 7 16:19:47 -2361.976226* 0.0581 FIRE: 8 16:19:47 -2361.977996* 0.0567 FIRE: 9 16:19:47 -2361.978303* 0.0542 FIRE: 10 16:19:47 -2361.978860* 0.0495 FIRE: 11 16:19:47 -2361.979573* 0.0429 FIRE: 12 16:19:47 -2361.980331* 0.0350 FIRE: 13 16:19:47 -2361.981041* 0.0267 FIRE: 14 16:19:47 -2361.981649* 0.0253 FIRE: 15 16:19:47 -2361.982146* 0.0220 FIRE: 16 16:19:47 -2361.982583* 0.0174 FIRE: 17 16:19:47 -2361.982944* 0.0160 FIRE: 18 16:19:47 -2361.983188* 0.0165 FIRE: 19 16:19:47 -2361.983292* 0.0202 FIRE: 20 16:19:47 -2361.983313* 0.0200 FIRE: 21 16:19:47 -2361.983352* 0.0197 FIRE: 22 16:19:47 -2361.983407* 0.0192 FIRE: 23 16:19:47 -2361.983475* 0.0185 FIRE: 24 16:19:47 -2361.983551* 0.0177 FIRE: 25 16:19:47 -2361.983630* 0.0167 FIRE: 26 16:19:47 -2361.983708* 0.0156 FIRE: 27 16:19:47 -2361.983790* 0.0141 FIRE: 28 16:19:47 -2361.983872* 0.0123 FIRE: 29 16:19:47 -2361.983948* 0.0102 FIRE: 30 16:19:47 -2361.984016* 0.0078 FIRE: 31 16:19:47 -2361.984076* 0.0058 FIRE: 32 16:19:47 -2361.984131* 0.0066 FIRE: 33 16:19:47 -2361.984190* 0.0072 FIRE: 34 16:19:47 -2361.984260* 0.0074 FIRE: 35 16:19:47 -2361.984342* 0.0064 FIRE: 36 16:19:47 -2361.984420* 0.0040 FIRE: 37 16:19:47 -2361.984469* 0.0025 FIRE: 38 16:19:47 -2361.984478* 0.0027 FIRE: 39 16:19:47 -2361.984480* 0.0025 FIRE: 40 16:19:47 -2361.984485* 0.0022 FIRE: 41 16:19:47 -2361.984490* 0.0019 FIRE: 42 16:19:47 -2361.984496* 0.0016 FIRE: 43 16:19:47 -2361.984500* 0.0012 FIRE: 44 16:19:47 -2361.984502* 0.0011 FIRE: 45 16:19:47 -2361.984503* 0.0011 FIRE: 46 16:19:47 -2361.984503* 0.0011 FIRE: 47 16:19:47 -2361.984503* 0.0011 FIRE: 48 16:19:47 -2361.984504* 0.0011 FIRE: 49 16:19:47 -2361.984504* 0.0011 FIRE: 50 16:19:47 -2361.984504* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134210 Iterations: 627 Function evaluations: 1056 Current VFE: 3.134210244581027 Energy of Supercell: -2369.748307380681 Unrelaxed Cell Volume: 10240.239022413889 Current Relaxed Cell Volume: 10233.98538422732 Current Relaxation Volume: 6.253638186568423 Current Cell: [[ 2.17110888e+01 0.00000000e+00 0.00000000e+00] [-2.75153439e-07 2.17110887e+01 0.00000000e+00] [-5.21459564e-07 6.27659531e-07 2.17110880e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -2361.985682* 0.0042 FIRE: 1 16:19:50 -2361.985683* 0.0038 FIRE: 2 16:19:50 -2361.985685* 0.0030 FIRE: 3 16:19:50 -2361.985686* 0.0021 FIRE: 4 16:19:50 -2361.985688* 0.0011 FIRE: 5 16:19:50 -2361.985689* 0.0010 FIRE: 6 16:19:50 -2361.985689* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134204 Iterations: 163 Function evaluations: 353 Current VFE: 3.134203552063809 Energy of Supercell: -2369.748307380681 Unrelaxed Cell Volume: 10240.239022413889 Current Relaxed Cell Volume: 10233.950299966415 Current Relaxation Volume: 6.288722447474356 Current Cell: [[ 2.17110636e+01 0.00000000e+00 0.00000000e+00] [-2.70924431e-07 2.17110636e+01 0.00000000e+00] [-5.38830311e-07 6.44908966e-07 2.17110638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:51 -2361.985689* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134204 Iterations: 112 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -2361.985689* 0.0008 FIRE: 1 16:19:52 -2361.985689* 0.0007 FIRE: 2 16:19:52 -2361.985690* 0.0005 FIRE: 3 16:19:52 -2361.985690* 0.0003 FIRE: 4 16:19:52 -2361.985690* 0.0006 FIRE: 5 16:19:52 -2361.985690* 0.0007 FIRE: 6 16:19:52 -2361.985690* 0.0007 FIRE: 7 16:19:52 -2361.985690* 0.0005 FIRE: 8 16:19:52 -2361.985690* 0.0003 FIRE: 9 16:19:52 -2361.985690* 0.0001 FIRE: 10 16:19:52 -2361.985690* 0.0002 FIRE: 11 16:19:52 -2361.985690* 0.0002 FIRE: 12 16:19:52 -2361.985690* 0.0002 FIRE: 13 16:19:52 -2361.985690* 0.0001 FIRE: 14 16:19:52 -2361.985690* 0.0001 FIRE: 15 16:19:52 -2361.985690* 0.0000 FIRE: 16 16:19:52 -2361.985690* 0.0001 FIRE: 17 16:19:52 -2361.985690* 0.0001 FIRE: 18 16:19:52 -2361.985690* 0.0001 FIRE: 19 16:19:52 -2361.985690* 0.0001 FIRE: 20 16:19:52 -2361.985690* 0.0001 Optimization terminated successfully. Current function value: 3.134202 Iterations: 182 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.1342023710640206 Vacancy Formation Energy (unrelaxed): 3.1918713900481634 Unrelaxed Cell Volume: 10240.239022413889 Relaxed Cell Volume: 10233.950299966415 Relaxation Volume: 6.288722447474356 Relaxed Cell Vector: [21.7110580583946, -2.778896560561342e-07, 21.711057638852218, -5.432611561159775e-07, 6.620307490635989e-07, 21.711057547087435] Unrelaxed Cell Vector: [21.71550989151001, 0.0, 21.71550989151001, 0.0, 0.0, 21.71550989151001] Relaxed Cell: [[ 2.17110581e+01 0.00000000e+00 0.00000000e+00] [-2.77889656e-07 2.17110576e+01 0.00000000e+00] [-5.43261156e-07 6.62030749e-07 2.17110575e+01]] Unrelaxed Cell: [[21.71550989 0. 0. ] [ 0. 21.71550989 0. ] [ 0. 0. 21.71550989]] Supercell Size: 5 Unrelaxed Cell: [[27.14438736 0. 0. ] [ 0. 27.14438736 0. ] [ 0. 0. 27.14438736]] Unrelaxed Cell Vector: [27.144387364387512, 0.0, 27.144387364387512, 0.0, 0.0, 27.144387364387512] Unrelaxed Cell Energy: -4628.414662853009 Energy of Unrelaxed Cell With Vacancy: -4628.414662853009 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:53 -4620.594377* 0.2259 FIRE: 1 16:19:53 -4620.601357* 0.1878 FIRE: 2 16:19:53 -4620.611799* 0.1809 FIRE: 3 16:19:53 -4620.621517* 0.1709 FIRE: 4 16:19:53 -4620.628782* 0.1501 FIRE: 5 16:19:53 -4620.634418* 0.1160 FIRE: 6 16:19:53 -4620.639165* 0.0817 FIRE: 7 16:19:53 -4620.642582* 0.0581 FIRE: 8 16:19:53 -4620.644351* 0.0567 FIRE: 9 16:19:53 -4620.644658* 0.0542 FIRE: 10 16:19:53 -4620.645216* 0.0495 FIRE: 11 16:19:53 -4620.645929* 0.0429 FIRE: 12 16:19:53 -4620.646686* 0.0350 FIRE: 13 16:19:53 -4620.647396* 0.0267 FIRE: 14 16:19:53 -4620.648004* 0.0253 FIRE: 15 16:19:53 -4620.648502* 0.0220 FIRE: 16 16:19:53 -4620.648940* 0.0174 FIRE: 17 16:19:53 -4620.649302* 0.0160 FIRE: 18 16:19:53 -4620.649550* 0.0165 FIRE: 19 16:19:53 -4620.649661* 0.0202 FIRE: 20 16:19:53 -4620.649682* 0.0200 FIRE: 21 16:19:53 -4620.649723* 0.0197 FIRE: 22 16:19:53 -4620.649780* 0.0192 FIRE: 23 16:19:53 -4620.649849* 0.0185 FIRE: 24 16:19:53 -4620.649928* 0.0177 FIRE: 25 16:19:53 -4620.650010* 0.0167 FIRE: 26 16:19:53 -4620.650092* 0.0156 FIRE: 27 16:19:53 -4620.650179* 0.0141 FIRE: 28 16:19:53 -4620.650267* 0.0124 FIRE: 29 16:19:53 -4620.650352* 0.0102 FIRE: 30 16:19:53 -4620.650431* 0.0078 FIRE: 31 16:19:53 -4620.650505* 0.0058 FIRE: 32 16:19:53 -4620.650577* 0.0067 FIRE: 33 16:19:53 -4620.650656* 0.0072 FIRE: 34 16:19:53 -4620.650752* 0.0075 FIRE: 35 16:19:53 -4620.650862* 0.0065 FIRE: 36 16:19:53 -4620.650973* 0.0042 FIRE: 37 16:19:53 -4620.651059* 0.0029 FIRE: 38 16:19:53 -4620.651106* 0.0027 FIRE: 39 16:19:53 -4620.651116* 0.0044 FIRE: 40 16:19:53 -4620.651120* 0.0041 FIRE: 41 16:19:53 -4620.651128* 0.0036 FIRE: 42 16:19:53 -4620.651137* 0.0029 FIRE: 43 16:19:53 -4620.651146* 0.0020 FIRE: 44 16:19:53 -4620.651154* 0.0014 FIRE: 45 16:19:53 -4620.651160* 0.0011 FIRE: 46 16:19:53 -4620.651163* 0.0015 FIRE: 47 16:19:53 -4620.651165* 0.0018 FIRE: 48 16:19:53 -4620.651167* 0.0020 FIRE: 49 16:19:53 -4620.651170* 0.0020 FIRE: 50 16:19:53 -4620.651175* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134469 Iterations: 308 Function evaluations: 589 Current VFE: 3.1344687991104365 Energy of Supercell: -4628.414662853009 Unrelaxed Cell Volume: 20000.466840652105 Current Relaxed Cell Volume: 19994.210306284833 Current Relaxation Volume: 6.256534367272252 Current Cell: [[ 2.71415563e+01 0.00000000e+00 0.00000000e+00] [ 2.22853753e-05 2.71415574e+01 0.00000000e+00] [-3.90048168e-06 3.87627488e-05 2.71415562e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:56 -4620.651779* 0.0015 FIRE: 1 16:19:56 -4620.651781* 0.0013 FIRE: 2 16:19:56 -4620.651783* 0.0010 FIRE: 3 16:19:56 -4620.651786* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134462 Iterations: 168 Function evaluations: 361 Current VFE: 3.13446239662062 Energy of Supercell: -4628.414662853009 Unrelaxed Cell Volume: 20000.466840652105 Current Relaxed Cell Volume: 19994.20795738168 Current Relaxation Volume: 6.258883270424121 Current Cell: [[ 2.71415553e+01 0.00000000e+00 0.00000000e+00] [ 1.64245388e-05 2.71415558e+01 0.00000000e+00] [-5.83174180e-06 2.60688297e-05 2.71415556e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:58 -4620.651786* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.134462 Iterations: 130 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:00 -4620.651786* 0.0008 FIRE: 1 16:20:00 -4620.651786* 0.0007 FIRE: 2 16:20:00 -4620.651787* 0.0007 FIRE: 3 16:20:00 -4620.651788* 0.0007 FIRE: 4 16:20:00 -4620.651788* 0.0006 FIRE: 5 16:20:00 -4620.651789* 0.0006 FIRE: 6 16:20:00 -4620.651790* 0.0004 FIRE: 7 16:20:00 -4620.651790* 0.0003 FIRE: 8 16:20:00 -4620.651791* 0.0003 FIRE: 9 16:20:00 -4620.651792* 0.0002 FIRE: 10 16:20:00 -4620.651792* 0.0003 FIRE: 11 16:20:00 -4620.651793* 0.0004 FIRE: 12 16:20:00 -4620.651793* 0.0004 FIRE: 13 16:20:00 -4620.651793* 0.0004 FIRE: 14 16:20:00 -4620.651793* 0.0004 FIRE: 15 16:20:00 -4620.651793* 0.0004 FIRE: 16 16:20:00 -4620.651793* 0.0003 FIRE: 17 16:20:00 -4620.651793* 0.0002 FIRE: 18 16:20:00 -4620.651793* 0.0002 FIRE: 19 16:20:00 -4620.651793* 0.0001 FIRE: 20 16:20:00 -4620.651793* 0.0001 Optimization terminated successfully. Current function value: 3.134455 Iterations: 263 Function evaluations: 560 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.1344551060010417 Vacancy Formation Energy (unrelaxed): 3.191871390048618 Unrelaxed Cell Volume: 20000.466840652105 Relaxed Cell Volume: 19994.20795738168 Relaxation Volume: 6.258883270424121 Relaxed Cell Vector: [27.141548475651504, 1.6550921786111666e-05, 27.14154750966665, -6.6078887158923066e-06, 1.5621567639247704e-05, 27.14154664254397] Unrelaxed Cell Vector: [27.144387364387512, 0.0, 27.144387364387512, 0.0, 0.0, 27.144387364387512] Relaxed Cell: [[ 2.71415485e+01 0.00000000e+00 0.00000000e+00] [ 1.65509218e-05 2.71415475e+01 0.00000000e+00] [-6.60788872e-06 1.56215676e-05 2.71415466e+01]] Unrelaxed Cell: [[27.14438736 0. 0. ] [ 0. 27.14438736 0. ] [ 0. 0. 27.14438736]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.1918713900478224, 3.1918713900481634, 3.191871390048618] Formation Energy By Size: [3.133560127192368, 3.1342023710640206, 3.1344551060010417] Relaxation Volume By Size: [6.35593282125501, 6.288722447474356, 6.258883270424121] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -1.59268132e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.13356013 3.13420237] Fitting Results: (array([ 3.13467104, -0.02999452]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [6.35593282 6.28872245] Fitting Results: (array([6.23967704, 3.13890611]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -5.96326375e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.13420237 3.13445511] Fitting Results: (array([ 3.13472027, -0.03314557]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.28872245 6.25888327] Fitting Results: (array([6.22757659, 3.9133347 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -2.49144404e-11]), array([3.74550291e-26]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.13356013 3.13420237 3.13445511] Fitting Results: (array([ 3.13469214, -0.03064233]), array([1.94643427e-10]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [6.35593282 6.28872245 6.25888327] Fitting Results: (array([6.23448934, 3.29811738]), array([1.1756943e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -2.03836177e-10, 4.76749626e-10]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.13356013 3.13420237 3.13445511] Fitting Results: (array([ 3.13474844, -0.0435405 , 0.03436807]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [6.35593282 6.28872245 6.25888327] Fitting Results: (array([ 6.22065314, 6.46808829, -8.4466108 ]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -1.21873536e-10, 7.22761847e-10]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.13356013 3.13420237 3.13445511] Fitting Results: (array([ 3.13473949, -0.03763195, 0.05210267]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [6.35593282 6.28872245 6.25888327] Fitting Results: (array([ 6.22285335, 5.0159489 , -12.80522918]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.19187139 3.19187139 3.19187139] Fitting Results: (array([ 3.19187139e+00, -9.52028265e-11, 1.50534811e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.13356013 3.13420237 3.13445511] Fitting Results: (array([ 3.13473384, -0.0357093 , 0.10851799]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [6.35593282 6.28872245 6.25888327] Fitting Results: (array([ 6.2242428 , 4.54342224, -26.67037236]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.1918713900484104, 3.1918713900490943], [3.1918713900487066], [3.191871390049486], [3.191871390049361], [3.191871390049283]] Formation Energy Fits By Size: [[3.1346710355109, 3.134720270525127], [3.1346921435291444], [3.1347484410745063], [3.134739488724874], [3.1347338352739467]] Relaxation Volume Fits By Size: [[6.239677039580362, 6.227576592863215], [6.234489340256326], [6.220653141391037], [6.222853352590844], [6.224242796318698]] [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" 3.1918713900490943 "source-unit" "eV" "source-std-uncert-value" 7.290619578270718e-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" [ "diamond" ] } "host-a" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-c" { "source-value" 5.428877472877502 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.628414662852905 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.428877472877502 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.134720270525127 "source-unit" "eV" "source-std-uncert-value" 2.909867670829172e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-c" { "source-value" 5.428877472877502 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.628414662852905 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.428877472877502 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.227576592863215 "source-unit" "angstrom^3" "source-std-uncert-value" 0.019055651081041514 } "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" [ "diamond" ] } "host-a" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-c" { "source-value" 5.428877472877502 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]