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: Mo bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.390116661787033] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.95058331 0. 0. ] [ 0. 16.95058331 0. ] [ 0. 0. 16.95058331]] Unrelaxed Cell Vector: [16.950583308935165, 0.0, 16.950583308935165, 0.0, 0.0, 16.950583308935165] Unrelaxed Cell Energy: -8905.160295516054 Energy of Unrelaxed Cell With Vacancy: -8905.160295516054 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:19 -8833.919013* 8.1194 FIRE: 1 13:40:19 -8837.008825* 4.6811 FIRE: 2 13:40:19 -8839.461930* 2.2922 FIRE: 3 13:40:19 -8841.384317* 2.0705 FIRE: 4 13:40:19 -8842.988844* 1.5787 FIRE: 5 13:40:19 -8844.276353* 1.3022 FIRE: 6 13:40:19 -8844.984583* 1.2665 FIRE: 7 13:40:19 -8845.145866* 0.9734 FIRE: 8 13:40:19 -8845.291267* 0.7590 FIRE: 9 13:40:20 -8845.415976* 0.5007 FIRE: 10 13:40:20 -8845.480036* 0.8565 FIRE: 11 13:40:20 -8845.520303* 0.8185 FIRE: 12 13:40:20 -8845.530416* 0.7457 FIRE: 13 13:40:20 -8845.546741* 0.6081 FIRE: 14 13:40:20 -8845.563239* 0.4215 FIRE: 15 13:40:20 -8845.574482* 0.2074 FIRE: 16 13:40:20 -8845.578369* 0.2397 FIRE: 17 13:40:20 -8845.578639* 0.2338 FIRE: 18 13:40:20 -8845.579155* 0.2220 FIRE: 19 13:40:20 -8845.579869* 0.2050 FIRE: 20 13:40:20 -8845.580719* 0.1832 FIRE: 21 13:40:20 -8845.581636* 0.1576 FIRE: 22 13:40:20 -8845.582556* 0.1292 FIRE: 23 13:40:20 -8845.583430* 0.1109 FIRE: 24 13:40:20 -8845.584309* 0.0972 FIRE: 25 13:40:20 -8845.585169* 0.0871 FIRE: 26 13:40:20 -8845.586022* 0.0966 FIRE: 27 13:40:20 -8845.586916* 0.1007 FIRE: 28 13:40:20 -8845.587910* 0.0971 FIRE: 29 13:40:20 -8845.589012* 0.0841 FIRE: 30 13:40:20 -8845.590117* 0.0610 FIRE: 31 13:40:20 -8845.591002* 0.0337 FIRE: 32 13:40:20 -8845.591455* 0.0623 FIRE: 33 13:40:20 -8845.591511* 0.0763 FIRE: 34 13:40:20 -8845.591547* 0.0730 FIRE: 35 13:40:20 -8845.591612* 0.0665 FIRE: 36 13:40:20 -8845.591693* 0.0572 FIRE: 37 13:40:20 -8845.591775* 0.0456 FIRE: 38 13:40:20 -8845.591843* 0.0325 FIRE: 39 13:40:20 -8845.591888* 0.0188 FIRE: 40 13:40:20 -8845.591911* 0.0156 FIRE: 41 13:40:20 -8845.591919* 0.0220 FIRE: 42 13:40:20 -8845.591921* 0.0218 FIRE: 43 13:40:20 -8845.591924* 0.0213 FIRE: 44 13:40:20 -8845.591929* 0.0206 FIRE: 45 13:40:20 -8845.591934* 0.0197 FIRE: 46 13:40:20 -8845.591941* 0.0186 FIRE: 47 13:40:20 -8845.591948* 0.0174 FIRE: 48 13:40:20 -8845.591956* 0.0159 FIRE: 49 13:40:20 -8845.591963* 0.0142 FIRE: 50 13:40:20 -8845.591971* 0.0122 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -295.560708 Iterations: 646 Function evaluations: 1104 Current VFE: -295.5607079719357 Energy of Supercell: -8905.160295516054 Unrelaxed Cell Volume: 4870.280150647905 Current Relaxed Cell Volume: 4769.740683605422 Current Relaxation Volume: 100.53946704248301 Current Cell: [[ 1.50837419e+01 0.00000000e+00 0.00000000e+00] [-1.90023643e-03 1.50837416e+01 0.00000000e+00] [-1.00279698e-03 -1.38372773e-03 2.09641179e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:13 -9165.100362* 51.4620 FIRE: 1 13:41:13 -9191.865600* 25.4597 FIRE: 2 13:41:13 -9208.192678* 16.2458 FIRE: 3 13:41:13 -9218.424229* 12.6036 FIRE: 4 13:41:13 -9224.690823* 8.1557 FIRE: 5 13:41:13 -9227.958296* 8.1246 FIRE: 6 13:41:13 -9228.670967* 8.9310 FIRE: 7 13:41:13 -9231.985772* 4.5485 FIRE: 8 13:41:13 -9233.227492* 3.4402 FIRE: 9 13:41:13 -9233.435388* 2.9971 FIRE: 10 13:41:13 -9233.727655* 2.2612 FIRE: 11 13:41:13 -9233.953022* 2.0834 FIRE: 12 13:41:13 -9234.054853* 1.9843 FIRE: 13 13:41:13 -9234.103318* 2.3998 FIRE: 14 13:41:13 -9234.181784* 2.4237 FIRE: 15 13:41:13 -9234.300477* 2.0023 FIRE: 16 13:41:13 -9234.422891* 1.1496 FIRE: 17 13:41:13 -9234.475950* 1.0952 FIRE: 18 13:41:13 -9234.482945* 1.0151 FIRE: 19 13:41:13 -9234.495046* 0.8616 FIRE: 20 13:41:13 -9234.509089* 0.6480 FIRE: 21 13:41:13 -9234.521687* 0.4595 FIRE: 22 13:41:13 -9234.530419* 0.3452 FIRE: 23 13:41:13 -9234.534873* 0.3135 FIRE: 24 13:41:13 -9234.536690* 0.3951 FIRE: 25 13:41:13 -9234.537021* 0.3865 FIRE: 26 13:41:13 -9234.537659* 0.3696 FIRE: 27 13:41:13 -9234.538559* 0.3446 FIRE: 28 13:41:13 -9234.539658* 0.3123 FIRE: 29 13:41:13 -9234.540881* 0.2734 FIRE: 30 13:41:13 -9234.542150* 0.2288 FIRE: 31 13:41:13 -9234.543389* 0.1799 FIRE: 32 13:41:13 -9234.544649* 0.1683 FIRE: 33 13:41:13 -9234.545840* 0.1760 FIRE: 34 13:41:13 -9234.546888* 0.1823 FIRE: 35 13:41:13 -9234.547783* 0.1856 FIRE: 36 13:41:13 -9234.548623* 0.1836 FIRE: 37 13:41:13 -9234.549591* 0.1843 FIRE: 38 13:41:13 -9234.550867* 0.1869 FIRE: 39 13:41:13 -9234.552500* 0.1704 FIRE: 40 13:41:13 -9234.554285* 0.1214 FIRE: 41 13:41:13 -9234.555765* 0.1190 FIRE: 42 13:41:13 -9234.556572* 0.2071 FIRE: 43 13:41:13 -9234.556974* 0.2463 FIRE: 44 13:41:13 -9234.557528* 0.2153 FIRE: 45 13:41:14 -9234.558171* 0.1199 FIRE: 46 13:41:14 -9234.558134* 0.0833 FIRE: 47 13:41:14 -9234.558193* 0.0818 FIRE: 48 13:41:14 -9234.558296* 0.0788 FIRE: 49 13:41:14 -9234.558416* 0.0742 FIRE: 50 13:41:14 -9234.558531* 0.0678 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.870113 Iterations: 417 Function evaluations: 759 Current VFE: -369.87011274057477 Energy of Supercell: -8905.160295516054 Unrelaxed Cell Volume: 4870.280150647905 Current Relaxed Cell Volume: 4749.263668595834 Current Relaxation Volume: 121.0164820520713 Current Cell: [[ 1.49760918e+01 0.00000000e+00 0.00000000e+00] [-2.44051532e-04 1.49760901e+01 0.00000000e+00] [-1.27790678e-03 -1.39537756e-03 2.11752889e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:44 -9239.409767* 1.2364 FIRE: 1 13:41:44 -9239.431514* 0.8542 FIRE: 2 13:41:44 -9239.448972* 0.2355 FIRE: 3 13:41:44 -9239.443154* 0.5605 FIRE: 4 13:41:44 -9239.447417* 0.4525 FIRE: 5 13:41:45 -9239.452244* 0.2794 FIRE: 6 13:41:45 -9239.453661* 0.1454 FIRE: 7 13:41:45 -9239.453731* 0.1384 FIRE: 8 13:41:45 -9239.453861* 0.1248 FIRE: 9 13:41:45 -9239.454031* 0.1083 FIRE: 10 13:41:45 -9239.454220* 0.0960 FIRE: 11 13:41:45 -9239.454410* 0.0927 FIRE: 12 13:41:45 -9239.454588* 0.0977 FIRE: 13 13:41:45 -9239.454755* 0.1005 FIRE: 14 13:41:45 -9239.454937* 0.1002 FIRE: 15 13:41:45 -9239.455150* 0.0998 FIRE: 16 13:41:45 -9239.455404* 0.0956 FIRE: 17 13:41:45 -9239.455694* 0.0794 FIRE: 18 13:41:45 -9239.455976* 0.0510 FIRE: 19 13:41:45 -9239.456189* 0.0335 FIRE: 20 13:41:45 -9239.456316* 0.0423 FIRE: 21 13:41:45 -9239.456387* 0.0368 FIRE: 22 13:41:45 -9239.456383* 0.0209 FIRE: 23 13:41:45 -9239.456386* 0.0206 FIRE: 24 13:41:45 -9239.456392* 0.0198 FIRE: 25 13:41:45 -9239.456400* 0.0187 FIRE: 26 13:41:45 -9239.456410* 0.0174 FIRE: 27 13:41:45 -9239.456420* 0.0159 FIRE: 28 13:41:45 -9239.456430* 0.0143 FIRE: 29 13:41:45 -9239.456441* 0.0128 FIRE: 30 13:41:45 -9239.456452* 0.0112 FIRE: 31 13:41:45 -9239.456464* 0.0097 FIRE: 32 13:41:45 -9239.456476* 0.0081 FIRE: 33 13:41:45 -9239.456485* 0.0063 FIRE: 34 13:41:45 -9239.456489* 0.0036 FIRE: 35 13:41:45 -9239.456488* 0.0043 FIRE: 36 13:41:45 -9239.456488* 0.0041 FIRE: 37 13:41:45 -9239.456489* 0.0036 FIRE: 38 13:41:45 -9239.456489* 0.0030 FIRE: 39 13:41:45 -9239.456489* 0.0022 FIRE: 40 13:41:45 -9239.456489* 0.0019 FIRE: 41 13:41:45 -9239.456489* 0.0021 FIRE: 42 13:41:45 -9239.456490* 0.0023 FIRE: 43 13:41:45 -9239.456490* 0.0023 FIRE: 44 13:41:45 -9239.456490* 0.0022 FIRE: 45 13:41:45 -9239.456490* 0.0018 FIRE: 46 13:41:45 -9239.456490* 0.0013 FIRE: 47 13:41:45 -9239.456490* 0.0007 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917567 Iterations: 565 Function evaluations: 965 Current VFE: -369.9175668823045 Energy of Supercell: -8905.160295516054 Unrelaxed Cell Volume: 4870.280150647905 Current Relaxed Cell Volume: 4749.237499222062 Current Relaxation Volume: 121.04265142584336 Current Cell: [[ 1.49751651e+01 0.00000000e+00 0.00000000e+00] [-3.75522365e-06 1.49751658e+01 0.00000000e+00] [-4.95877025e-06 -5.62133602e-06 2.11777896e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:22 -9239.457221* 0.0147 FIRE: 1 13:42:22 -9239.457224* 0.0126 FIRE: 2 13:42:22 -9239.457227* 0.0028 FIRE: 3 13:42:22 -9239.457226* 0.0093 FIRE: 4 13:42:23 -9239.457227* 0.0074 FIRE: 5 13:42:23 -9239.457228* 0.0040 FIRE: 6 13:42:23 -9239.457228* 0.0018 FIRE: 7 13:42:23 -9239.457228* 0.0018 FIRE: 8 13:42:23 -9239.457228* 0.0016 FIRE: 9 13:42:23 -9239.457228* 0.0015 FIRE: 10 13:42:23 -9239.457228* 0.0013 FIRE: 11 13:42:23 -9239.457228* 0.0012 FIRE: 12 13:42:23 -9239.457228* 0.0012 FIRE: 13 13:42:23 -9239.457228* 0.0012 FIRE: 14 13:42:23 -9239.457228* 0.0012 FIRE: 15 13:42:23 -9239.457228* 0.0012 FIRE: 16 13:42:23 -9239.457228* 0.0011 FIRE: 17 13:42:23 -9239.457228* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917574 Iterations: 151 Function evaluations: 336 Current VFE: -369.9175738219401 Energy of Supercell: -8905.160295516054 Unrelaxed Cell Volume: 4870.280150647905 Current Relaxed Cell Volume: 4749.2376082053415 Current Relaxation Volume: 121.0425424425639 Current Cell: [[ 1.49751566e+01 0.00000000e+00 0.00000000e+00] [-3.70115139e-06 1.49751563e+01 0.00000000e+00] [-5.04315321e-06 -5.70289878e-06 2.11778155e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:35 -9239.457228* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -369.917574 Iterations: 132 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:46 -9239.457228* 0.0009 FIRE: 1 13:42:46 -9239.457228* 0.0016 FIRE: 2 13:42:46 -9239.457228* 0.0004 FIRE: 3 13:42:46 -9239.457228* 0.0014 FIRE: 4 13:42:46 -9239.457228* 0.0011 FIRE: 5 13:42:46 -9239.457228* 0.0006 FIRE: 6 13:42:46 -9239.457228* 0.0004 FIRE: 7 13:42:46 -9239.457228* 0.0004 FIRE: 8 13:42:46 -9239.457228* 0.0004 FIRE: 9 13:42:46 -9239.457228* 0.0003 FIRE: 10 13:42:46 -9239.457228* 0.0003 FIRE: 11 13:42:46 -9239.457228* 0.0002 FIRE: 12 13:42:46 -9239.457228* 0.0002 FIRE: 13 13:42:46 -9239.457228* 0.0003 FIRE: 14 13:42:46 -9239.457228* 0.0003 FIRE: 15 13:42:46 -9239.457228* 0.0003 FIRE: 16 13:42:46 -9239.457228* 0.0003 FIRE: 17 13:42:46 -9239.457228* 0.0002 FIRE: 18 13:42:46 -9239.457228* 0.0002 FIRE: 19 13:42:46 -9239.457228* 0.0001 FIRE: 20 13:42:46 -9239.457228* 0.0001 Optimization terminated successfully. Current function value: -369.917574 Iterations: 177 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -369.9175739752882 Vacancy Formation Energy (unrelaxed): 35.620641182084 Unrelaxed Cell Volume: 4870.280150647905 Relaxed Cell Volume: 4749.2376082053415 Relaxation Volume: 121.0425424425639 Relaxed Cell Vector: [14.97515596934931, -3.844008951331818e-06, 14.975155736578149, -4.921559094694527e-06, -5.69415046756256e-06, 21.177817022973144] Unrelaxed Cell Vector: [16.950583308935165, 0.0, 16.950583308935165, 0.0, 0.0, 16.950583308935165] Relaxed Cell: [[ 1.49751560e+01 0.00000000e+00 0.00000000e+00] [-3.84400895e-06 1.49751557e+01 0.00000000e+00] [-4.92155909e-06 -5.69415047e-06 2.11778170e+01]] Unrelaxed Cell: [[16.95058331 0. 0. ] [ 0. 16.95058331 0. ] [ 0. 0. 16.95058331]] Supercell Size: 6 Unrelaxed Cell: [[20.34069997 0. 0. ] [ 0. 20.34069997 0. ] [ 0. 0. 20.34069997]] Unrelaxed Cell Vector: [20.3406999707222, 0.0, 20.3406999707222, 0.0, 0.0, 20.3406999707222] Unrelaxed Cell Energy: -15388.116990654376 Energy of Unrelaxed Cell With Vacancy: -15388.116990654376 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:01 -15316.875708* 8.1194 FIRE: 1 13:43:01 -15319.965572* 4.6811 FIRE: 2 13:43:01 -15322.418229* 2.2929 FIRE: 3 13:43:01 -15324.339669* 2.0779 FIRE: 4 13:43:01 -15325.941265* 1.5128 FIRE: 5 13:43:01 -15327.311305* 1.3441 FIRE: 6 13:43:01 -15328.615403* 1.2420 FIRE: 7 13:43:01 -15329.799705* 1.3470 FIRE: 8 13:43:01 -15330.680286* 1.2635 FIRE: 9 13:43:01 -15331.195281* 0.8029 FIRE: 10 13:43:01 -15331.304586* 1.6521 FIRE: 11 13:43:01 -15331.523230* 0.5406 FIRE: 12 13:43:01 -15331.677589* 0.7434 FIRE: 13 13:43:01 -15331.783016* 0.7524 FIRE: 14 13:43:01 -15331.811213* 0.6647 FIRE: 15 13:43:02 -15331.835269* 0.5791 FIRE: 16 13:43:02 -15331.867257* 0.4243 FIRE: 17 13:43:02 -15331.891297* 0.2946 FIRE: 18 13:43:02 -15331.905365* 0.3266 FIRE: 19 13:43:02 -15331.913653* 0.2141 FIRE: 20 13:43:02 -15331.914378* 0.2130 FIRE: 21 13:43:02 -15331.915000* 0.2085 FIRE: 22 13:43:02 -15331.916152* 0.1994 FIRE: 23 13:43:02 -15331.917676* 0.1858 FIRE: 24 13:43:02 -15331.919375* 0.1677 FIRE: 25 13:43:02 -15331.921069* 0.1453 FIRE: 26 13:43:02 -15331.922631* 0.1191 FIRE: 27 13:43:02 -15331.923990* 0.0958 FIRE: 28 13:43:02 -15331.925235* 0.0953 FIRE: 29 13:43:02 -15331.926308* 0.0789 FIRE: 30 13:43:02 -15331.927131* 0.0459 FIRE: 31 13:43:02 -15331.927613* 0.0361 FIRE: 32 13:43:02 -15331.927780* 0.0549 FIRE: 33 13:43:02 -15331.927836* 0.0536 FIRE: 34 13:43:02 -15331.927945* 0.0509 FIRE: 35 13:43:02 -15331.928099* 0.0471 FIRE: 36 13:43:02 -15331.928289* 0.0422 FIRE: 37 13:43:02 -15331.928503* 0.0366 FIRE: 38 13:43:02 -15331.928731* 0.0351 FIRE: 39 13:43:02 -15331.928961* 0.0360 FIRE: 40 13:43:02 -15331.929208* 0.0355 FIRE: 41 13:43:02 -15331.929461* 0.0327 FIRE: 42 13:43:02 -15331.929705* 0.0267 FIRE: 43 13:43:02 -15331.929925* 0.0186 FIRE: 44 13:43:02 -15331.930108* 0.0242 FIRE: 45 13:43:02 -15331.930256* 0.0293 FIRE: 46 13:43:02 -15331.930389* 0.0334 FIRE: 47 13:43:02 -15331.930542* 0.0347 FIRE: 48 13:43:02 -15331.930739* 0.0352 FIRE: 49 13:43:02 -15331.930961* 0.0280 FIRE: 50 13:43:02 -15331.931144* 0.0186 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -519.689300 Iterations: 476 Function evaluations: 855 Current VFE: -519.6892996856259 Energy of Supercell: -15388.116990654376 Unrelaxed Cell Volume: 8415.844100319588 Current Relaxed Cell Volume: 8250.464479548196 Current Relaxation Volume: 165.37962077139127 Current Cell: [[ 1.81159028e+01 0.00000000e+00 0.00000000e+00] [-5.50631953e-04 2.51396048e+01 0.00000000e+00] [-1.92864753e-03 -5.03618846e-03 1.81159023e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:49 -15872.185649* 65.5227 FIRE: 1 13:43:49 -15911.095790* 34.8597 FIRE: 2 13:43:49 -15938.236342* 19.2388 FIRE: 3 13:43:49 -15958.346743* 17.4416 FIRE: 4 13:43:49 -15973.724255* 15.3596 FIRE: 5 13:43:49 -15985.361635* 12.4077 FIRE: 6 13:43:49 -15993.657085* 8.6042 FIRE: 7 13:43:49 -15998.818164* 7.0589 FIRE: 8 13:43:49 -16001.115943* 9.9995 FIRE: 9 13:43:49 -16000.920601* 11.2986 FIRE: 10 13:43:49 -16006.540787* 4.1529 FIRE: 11 13:43:49 -16007.368797* 4.3764 FIRE: 12 13:43:49 -16007.806254* 2.9624 FIRE: 13 13:43:49 -16008.319982* 1.5267 FIRE: 14 13:43:49 -16008.569383* 2.5780 FIRE: 15 13:43:49 -16008.593831* 3.3428 FIRE: 16 13:43:49 -16008.630762* 3.1244 FIRE: 17 13:43:49 -16008.695150* 2.7045 FIRE: 18 13:43:49 -16008.771070* 2.1167 FIRE: 19 13:43:49 -16008.841354* 1.4106 FIRE: 20 13:43:49 -16008.893653* 0.8622 FIRE: 21 13:43:49 -16008.925865* 1.1479 FIRE: 22 13:43:49 -16008.946807* 1.4756 FIRE: 23 13:43:49 -16008.971521* 1.6384 FIRE: 24 13:43:49 -16009.011341* 1.5716 FIRE: 25 13:43:49 -16009.069533* 1.2437 FIRE: 26 13:43:49 -16009.134890* 0.6924 FIRE: 27 13:43:49 -16009.185343* 0.9947 FIRE: 28 13:43:49 -16009.210442* 1.1708 FIRE: 29 13:43:49 -16009.224759* 0.8760 FIRE: 30 13:43:49 -16009.228684* 0.8120 FIRE: 31 13:43:49 -16009.235429* 0.6889 FIRE: 32 13:43:49 -16009.243108* 0.5160 FIRE: 33 13:43:49 -16009.249636* 0.3068 FIRE: 34 13:43:49 -16009.253379* 0.1278 FIRE: 35 13:43:49 -16009.253905* 0.2085 FIRE: 36 13:43:49 -16009.253975* 0.2050 FIRE: 37 13:43:49 -16009.254113* 0.1981 FIRE: 38 13:43:49 -16009.254312* 0.1879 FIRE: 39 13:43:49 -16009.254563* 0.1748 FIRE: 40 13:43:49 -16009.254856* 0.1590 FIRE: 41 13:43:49 -16009.255179* 0.1410 FIRE: 42 13:43:49 -16009.255521* 0.1215 FIRE: 43 13:43:49 -16009.255911* 0.1005 FIRE: 44 13:43:50 -16009.256342* 0.0916 FIRE: 45 13:43:50 -16009.256812* 0.0897 FIRE: 46 13:43:50 -16009.257324* 0.0979 FIRE: 47 13:43:50 -16009.257893* 0.1319 FIRE: 48 13:43:50 -16009.258552* 0.1573 FIRE: 49 13:43:50 -16009.259344* 0.1689 FIRE: 50 13:43:50 -16009.260303* 0.1622 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.093618 Iterations: 571 Function evaluations: 986 Current VFE: -667.0936182980222 Energy of Supercell: -15388.116990654376 Unrelaxed Cell Volume: 8415.844100319588 Current Relaxed Cell Volume: 8207.22720311817 Current Relaxation Volume: 208.6168972014184 Current Cell: [[ 1.79713324e+01 0.00000000e+00 0.00000000e+00] [-4.64380289e-04 2.54118275e+01 0.00000000e+00] [ 1.61612500e-05 -1.34973058e-05 1.79713325e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:44 -16019.589968* 1.3891 FIRE: 1 13:44:44 -16019.615143* 1.2254 FIRE: 2 13:44:44 -16019.645737* 0.2986 FIRE: 3 13:44:44 -16019.635475* 0.9293 FIRE: 4 13:44:44 -16019.643316* 0.7285 FIRE: 5 13:44:44 -16019.652395* 0.3789 FIRE: 6 13:44:44 -16019.655572* 0.2060 FIRE: 7 13:44:44 -16019.655723* 0.1996 FIRE: 8 13:44:44 -16019.656010* 0.1874 FIRE: 9 13:44:44 -16019.656403* 0.1705 FIRE: 10 13:44:44 -16019.656872* 0.1505 FIRE: 11 13:44:44 -16019.657385* 0.1329 FIRE: 12 13:44:44 -16019.657924* 0.1354 FIRE: 13 13:44:44 -16019.658485* 0.1457 FIRE: 14 13:44:44 -16019.659141* 0.1671 FIRE: 15 13:44:44 -16019.659925* 0.1776 FIRE: 16 13:44:44 -16019.660864* 0.1721 FIRE: 17 13:44:44 -16019.661955* 0.1468 FIRE: 18 13:44:44 -16019.663136* 0.1017 FIRE: 19 13:44:44 -16019.664301* 0.0620 FIRE: 20 13:44:44 -16019.665375* 0.0686 FIRE: 21 13:44:44 -16019.666335* 0.0536 FIRE: 22 13:44:44 -16019.667052* 0.0234 FIRE: 23 13:44:44 -16019.667294* 0.0469 FIRE: 24 13:44:44 -16019.667307* 0.0432 FIRE: 25 13:44:44 -16019.667328* 0.0363 FIRE: 26 13:44:44 -16019.667352* 0.0270 FIRE: 27 13:44:44 -16019.667372* 0.0170 FIRE: 28 13:44:44 -16019.667387* 0.0192 FIRE: 29 13:44:44 -16019.667398* 0.0253 FIRE: 30 13:44:44 -16019.667409* 0.0302 FIRE: 31 13:44:44 -16019.667426* 0.0298 FIRE: 32 13:44:44 -16019.667449* 0.0230 FIRE: 33 13:44:44 -16019.667474* 0.0117 FIRE: 34 13:44:44 -16019.667489* 0.0073 FIRE: 35 13:44:44 -16019.667495* 0.0197 FIRE: 36 13:44:44 -16019.667496* 0.0184 FIRE: 37 13:44:44 -16019.667498* 0.0159 FIRE: 38 13:44:44 -16019.667500* 0.0124 FIRE: 39 13:44:44 -16019.667502* 0.0081 FIRE: 40 13:44:44 -16019.667503* 0.0033 FIRE: 41 13:44:45 -16019.667504* 0.0027 FIRE: 42 13:44:45 -16019.667504* 0.0052 FIRE: 43 13:44:45 -16019.667504* 0.0051 FIRE: 44 13:44:45 -16019.667504* 0.0049 FIRE: 45 13:44:45 -16019.667504* 0.0046 FIRE: 46 13:44:45 -16019.667505* 0.0043 FIRE: 47 13:44:45 -16019.667505* 0.0038 FIRE: 48 13:44:45 -16019.667505* 0.0033 FIRE: 49 13:44:45 -16019.667505* 0.0027 FIRE: 50 13:44:45 -16019.667505* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171635 Iterations: 257 Function evaluations: 506 Current VFE: -667.1716351968498 Energy of Supercell: -15388.116990654376 Unrelaxed Cell Volume: 8415.844100319588 Current Relaxed Cell Volume: 8207.199048469456 Current Relaxation Volume: 208.6450518501315 Current Cell: [[ 1.79705166e+01 0.00000000e+00 0.00000000e+00] [-1.79318670e-06 2.54140472e+01 0.00000000e+00] [ 2.09213891e-05 -1.74206531e-05 1.79705169e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:12 -16019.667985* 0.0091 FIRE: 1 13:45:12 -16019.667990* 0.0061 FIRE: 2 13:45:12 -16019.667990* 0.0094 FIRE: 3 13:45:12 -16019.667994* 0.0036 FIRE: 4 13:45:12 -16019.667992* 0.0088 FIRE: 5 13:45:12 -16019.667993* 0.0067 FIRE: 6 13:45:12 -16019.667995* 0.0030 FIRE: 7 13:45:12 -16019.667995* 0.0020 FIRE: 8 13:45:12 -16019.667995* 0.0019 FIRE: 9 13:45:12 -16019.667995* 0.0017 FIRE: 10 13:45:13 -16019.667995* 0.0015 FIRE: 11 13:45:13 -16019.667995* 0.0012 FIRE: 12 13:45:13 -16019.667995* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171646 Iterations: 212 Function evaluations: 426 Current VFE: -667.1716455289279 Energy of Supercell: -15388.116990654376 Unrelaxed Cell Volume: 8415.844100319588 Current Relaxed Cell Volume: 8207.199119126135 Current Relaxation Volume: 208.64498119345262 Current Cell: [[ 1.79705100e+01 0.00000000e+00 0.00000000e+00] [-3.21160443e-06 2.54140652e+01 0.00000000e+00] [ 1.90507836e-05 3.77267928e-07 1.79705110e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:36 -16019.667995* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -667.171646 Iterations: 161 Function evaluations: 347 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:55 -16019.667995* 0.0009 FIRE: 1 13:45:55 -16019.667995* 0.0015 FIRE: 2 13:45:55 -16019.667995* 0.0023 FIRE: 3 13:45:55 -16019.667996* 0.0005 FIRE: 4 13:45:55 -16019.667996* 0.0005 FIRE: 5 13:45:55 -16019.667996* 0.0005 FIRE: 6 13:45:55 -16019.667996* 0.0004 FIRE: 7 13:45:55 -16019.667996* 0.0003 FIRE: 8 13:45:55 -16019.667996* 0.0002 FIRE: 9 13:45:55 -16019.667996* 0.0002 FIRE: 10 13:45:55 -16019.667996* 0.0001 FIRE: 11 13:45:55 -16019.667996* 0.0002 FIRE: 12 13:45:55 -16019.667996* 0.0002 FIRE: 13 13:45:55 -16019.667996* 0.0001 FIRE: 14 13:45:55 -16019.667996* 0.0002 FIRE: 15 13:45:55 -16019.667996* 0.0001 FIRE: 16 13:45:55 -16019.667996* 0.0001 FIRE: 17 13:45:55 -16019.667996* 0.0001 FIRE: 18 13:45:55 -16019.667996* 0.0001 FIRE: 19 13:45:55 -16019.667996* 0.0001 FIRE: 20 13:45:55 -16019.667996* 0.0001 Optimization terminated successfully. Current function value: -667.171646 Iterations: 221 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -667.1716461441265 Vacancy Formation Energy (unrelaxed): 35.620641182111285 Unrelaxed Cell Volume: 8415.844100319588 Relaxed Cell Volume: 8207.199119126135 Relaxation Volume: 208.64498119345262 Relaxed Cell Vector: [17.970510849254026, -2.8092900738326523e-06, 25.41406415575543, -6.63973806273611e-07, 5.229781339250632e-07, 17.970511376642108] Unrelaxed Cell Vector: [20.3406999707222, 0.0, 20.3406999707222, 0.0, 0.0, 20.3406999707222] Relaxed Cell: [[ 1.79705108e+01 0.00000000e+00 0.00000000e+00] [-2.80929007e-06 2.54140642e+01 0.00000000e+00] [-6.63973806e-07 5.22978134e-07 1.79705114e+01]] Unrelaxed Cell: [[20.34069997 0. 0. ] [ 0. 20.34069997 0. ] [ 0. 0. 20.34069997]] Supercell Size: 7 Unrelaxed Cell: [[23.73081663 0. 0. ] [ 0. 23.73081663 0. ] [ 0. 0. 23.73081663]] Unrelaxed Cell Vector: [23.73081663250923, 0.0, 23.73081663250923, 0.0, 0.0, 23.73081663250923] Unrelaxed Cell Energy: -24435.759850903072 Energy of Unrelaxed Cell With Vacancy: -24435.759850903072 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:19 -24364.518569* 8.1194 FIRE: 1 13:46:19 -24367.608431* 4.6811 FIRE: 2 13:46:19 -24370.061045* 2.2929 FIRE: 3 13:46:19 -24371.982188* 2.0783 FIRE: 4 13:46:19 -24373.583211* 1.5148 FIRE: 5 13:46:19 -24374.952514* 1.3468 FIRE: 6 13:46:19 -24376.271536* 1.2371 FIRE: 7 13:46:19 -24377.703719* 1.3421 FIRE: 8 13:46:20 -24379.274549* 1.2929 FIRE: 9 13:46:20 -24380.718602* 1.3575 FIRE: 10 13:46:20 -24381.907617* 1.2653 FIRE: 11 13:46:20 -24382.928406* 0.9889 FIRE: 12 13:46:20 -24383.871778* 1.1527 FIRE: 13 13:46:20 -24384.789250* 0.8063 FIRE: 14 13:46:20 -24385.601101* 0.5613 FIRE: 15 13:46:20 -24386.173817* 0.4403 FIRE: 16 13:46:20 -24386.429073* 0.6457 FIRE: 17 13:46:20 -24386.373906* 0.5195 FIRE: 18 13:46:20 -24386.209243* 2.1903 FIRE: 19 13:46:20 -24386.381316* 2.1318 FIRE: 20 13:46:20 -24386.538599* 1.0185 FIRE: 21 13:46:20 -24386.596742* 0.6387 FIRE: 22 13:46:20 -24386.600106* 0.5675 FIRE: 23 13:46:20 -24386.605752* 0.4343 FIRE: 24 13:46:20 -24386.612054* 0.2573 FIRE: 25 13:46:20 -24386.617705* 0.2113 FIRE: 26 13:46:20 -24386.622515* 0.2042 FIRE: 27 13:46:20 -24386.627467* 0.2300 FIRE: 28 13:46:20 -24386.633803* 0.2810 FIRE: 29 13:46:20 -24386.643077* 0.2527 FIRE: 30 13:46:20 -24386.655254* 0.1798 FIRE: 31 13:46:20 -24386.668868* 0.1825 FIRE: 32 13:46:20 -24386.682674* 0.2397 FIRE: 33 13:46:20 -24386.698339* 0.3215 FIRE: 34 13:46:20 -24386.718180* 0.2251 FIRE: 35 13:46:20 -24386.739740* 0.1266 FIRE: 36 13:46:20 -24386.760294* 0.2118 FIRE: 37 13:46:20 -24386.783222* 0.1071 FIRE: 38 13:46:20 -24386.803818* 0.2128 FIRE: 39 13:46:20 -24386.822076* 0.1570 FIRE: 40 13:46:20 -24386.834529* 0.2612 FIRE: 41 13:46:20 -24386.843286* 0.0928 FIRE: 42 13:46:20 -24386.841394* 0.3046 FIRE: 43 13:46:20 -24386.843731* 0.1678 FIRE: 44 13:46:20 -24386.845111* 0.0474 FIRE: 45 13:46:20 -24386.845168* 0.0473 FIRE: 46 13:46:20 -24386.845278* 0.0470 FIRE: 47 13:46:20 -24386.845434* 0.0466 FIRE: 48 13:46:21 -24386.845629* 0.0461 FIRE: 49 13:46:21 -24386.845858* 0.0455 FIRE: 50 13:46:21 -24386.846122* 0.0447 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -724.116873 Iterations: 232 Function evaluations: 476 Current VFE: -724.1168730833742 Energy of Supercell: -24435.759850903072 Unrelaxed Cell Volume: 13364.048733377866 Current Relaxed Cell Volume: 13143.938746942502 Current Relaxation Volume: 220.10998643536368 Current Cell: [[ 2.12305324e+01 0.00000000e+00 0.00000000e+00] [ 4.45581802e-04 2.12305314e+01 0.00000000e+00] [ 6.33804625e-04 -2.13573460e-04 2.91610915e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:56 -25124.256083* 78.8849 FIRE: 1 13:46:57 -25184.142004* 46.6293 FIRE: 2 13:46:57 -25231.780157* 27.3562 FIRE: 3 13:46:57 -25271.265995* 24.2146 FIRE: 4 13:46:57 -25304.754346* 22.9241 FIRE: 5 13:46:57 -25333.371804* 21.1742 FIRE: 6 13:46:57 -25357.715153* 18.9448 FIRE: 7 13:46:57 -25378.130662* 16.2828 FIRE: 8 13:46:57 -25394.905030* 13.2440 FIRE: 9 13:46:57 -25408.289847* 9.9160 FIRE: 10 13:46:57 -25418.538913* 6.5766 FIRE: 11 13:46:57 -25425.921551* 7.7612 FIRE: 12 13:46:57 -25430.717678* 8.9140 FIRE: 13 13:46:57 -25433.222913* 8.5875 FIRE: 14 13:46:57 -25433.758142* 7.1875 FIRE: 15 13:46:57 -25440.066381* 3.2486 FIRE: 16 13:46:57 -25441.266753* 4.0587 FIRE: 17 13:46:57 -25442.193324* 1.6158 FIRE: 18 13:46:57 -25442.476282* 3.3648 FIRE: 19 13:46:57 -25442.591231* 2.8135 FIRE: 20 13:46:57 -25442.749313* 1.8455 FIRE: 21 13:46:57 -25442.867330* 0.9970 FIRE: 22 13:46:57 -25442.926846* 1.5155 FIRE: 23 13:46:57 -25442.983007* 1.8698 FIRE: 24 13:46:57 -25443.084559* 1.8412 FIRE: 25 13:46:57 -25443.222591* 1.4254 FIRE: 26 13:46:57 -25443.357922* 0.6265 FIRE: 27 13:46:57 -25443.431969* 1.1868 FIRE: 28 13:46:57 -25443.470125* 1.4112 FIRE: 29 13:46:57 -25443.525885* 0.9131 FIRE: 30 13:46:57 -25443.556187* 0.5430 FIRE: 31 13:46:57 -25443.561498* 0.4810 FIRE: 32 13:46:57 -25443.569791* 0.3667 FIRE: 33 13:46:57 -25443.577699* 0.2323 FIRE: 34 13:46:57 -25443.582784* 0.2758 FIRE: 35 13:46:57 -25443.585142* 0.3352 FIRE: 36 13:46:57 -25443.586860* 0.3474 FIRE: 37 13:46:57 -25443.589650* 0.3123 FIRE: 38 13:46:57 -25443.594148* 0.2279 FIRE: 39 13:46:57 -25443.598994* 0.1539 FIRE: 40 13:46:57 -25443.602003* 0.1249 FIRE: 41 13:46:57 -25443.602865* 0.1551 FIRE: 42 13:46:58 -25443.603254* 0.1459 FIRE: 43 13:46:58 -25443.603919* 0.1295 FIRE: 44 13:46:58 -25443.604670* 0.1066 FIRE: 45 13:46:58 -25443.605308* 0.0787 FIRE: 46 13:46:58 -25443.605698* 0.0484 FIRE: 47 13:46:58 -25443.605846* 0.0689 FIRE: 48 13:46:58 -25443.605895* 0.1004 FIRE: 49 13:46:58 -25443.605920* 0.0987 FIRE: 50 13:46:58 -25443.605969* 0.0953 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1081.869095 Iterations: 208 Function evaluations: 437 Current VFE: -1081.8690954900121 Energy of Supercell: -24435.759850903072 Unrelaxed Cell Volume: 13364.048733377866 Current Relaxed Cell Volume: 13033.207341359102 Current Relaxation Volume: 330.84139201876314 Current Cell: [[ 2.09666830e+01 0.00000000e+00 0.00000000e+00] [ 4.53973679e-04 2.09666822e+01 0.00000000e+00] [ 6.12632333e-04 -2.21128065e-04 2.96477585e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:31 -25482.008305* 2.0399 FIRE: 1 13:47:31 -25482.061735* 1.6255 FIRE: 2 13:47:31 -25482.121055* 0.4100 FIRE: 3 13:47:31 -25482.100613* 1.2172 FIRE: 4 13:47:31 -25482.115212* 0.9447 FIRE: 5 13:47:31 -25482.131942* 0.5204 FIRE: 6 13:47:31 -25482.137355* 0.2629 FIRE: 7 13:47:31 -25482.137610* 0.2545 FIRE: 8 13:47:31 -25482.138087* 0.2384 FIRE: 9 13:47:31 -25482.138730* 0.2160 FIRE: 10 13:47:31 -25482.139473* 0.1894 FIRE: 11 13:47:31 -25482.140257* 0.1834 FIRE: 12 13:47:31 -25482.141048* 0.1861 FIRE: 13 13:47:31 -25482.141845* 0.1860 FIRE: 14 13:47:31 -25482.142764* 0.2063 FIRE: 15 13:47:31 -25482.143865* 0.2234 FIRE: 16 13:47:31 -25482.145206* 0.2185 FIRE: 17 13:47:31 -25482.146785* 0.1864 FIRE: 18 13:47:31 -25482.148494* 0.1268 FIRE: 19 13:47:31 -25482.150158* 0.0753 FIRE: 20 13:47:31 -25482.151697* 0.0858 FIRE: 21 13:47:31 -25482.153162* 0.0696 FIRE: 22 13:47:31 -25482.154421* 0.0367 FIRE: 23 13:47:31 -25482.155138* 0.0541 FIRE: 24 13:47:31 -25482.155412* 0.0773 FIRE: 25 13:47:31 -25482.155449* 0.0710 FIRE: 26 13:47:31 -25482.155512* 0.0594 FIRE: 27 13:47:31 -25482.155583* 0.0445 FIRE: 28 13:47:31 -25482.155648* 0.0401 FIRE: 29 13:47:31 -25482.155703* 0.0445 FIRE: 30 13:47:31 -25482.155754* 0.0505 FIRE: 31 13:47:31 -25482.155812* 0.0523 FIRE: 32 13:47:31 -25482.155886* 0.0441 FIRE: 33 13:47:31 -25482.155965* 0.0270 FIRE: 34 13:47:31 -25482.156027* 0.0112 FIRE: 35 13:47:31 -25482.156057* 0.0256 FIRE: 36 13:47:31 -25482.156072* 0.0322 FIRE: 37 13:47:31 -25482.156083* 0.0222 FIRE: 38 13:47:32 -25482.156085* 0.0213 FIRE: 39 13:47:32 -25482.156089* 0.0197 FIRE: 40 13:47:32 -25482.156093* 0.0173 FIRE: 41 13:47:32 -25482.156098* 0.0145 FIRE: 42 13:47:32 -25482.156102* 0.0115 FIRE: 43 13:47:32 -25482.156106* 0.0096 FIRE: 44 13:47:32 -25482.156110* 0.0106 FIRE: 45 13:47:32 -25482.156115* 0.0105 FIRE: 46 13:47:32 -25482.156120* 0.0088 FIRE: 47 13:47:32 -25482.156125* 0.0054 FIRE: 48 13:47:32 -25482.156128* 0.0034 FIRE: 49 13:47:32 -25482.156129* 0.0059 FIRE: 50 13:47:32 -25482.156129* 0.0056 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017578 Iterations: 629 Function evaluations: 1051 Current VFE: -1082.0175779618403 Energy of Supercell: -24435.759850903072 Unrelaxed Cell Volume: 13364.048733377866 Current Relaxed Cell Volume: 13033.149006362675 Current Relaxation Volume: 330.89972701519036 Current Cell: [[ 2.09658114e+01 0.00000000e+00 0.00000000e+00] [ 1.83627819e-06 2.09658106e+01 0.00000000e+00] [-3.04757188e-07 -4.38041759e-07 2.96500908e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:51 -25482.156788* 0.0093 FIRE: 1 13:48:51 -25482.156784* 0.0176 FIRE: 2 13:48:51 -25482.156792* 0.0024 FIRE: 3 13:48:51 -25482.156787* 0.0168 FIRE: 4 13:48:51 -25482.156789* 0.0129 FIRE: 5 13:48:51 -25482.156792* 0.0062 FIRE: 6 13:48:51 -25482.156793* 0.0027 FIRE: 7 13:48:51 -25482.156793* 0.0026 FIRE: 8 13:48:51 -25482.156793* 0.0024 FIRE: 9 13:48:51 -25482.156793* 0.0020 FIRE: 10 13:48:51 -25482.156793* 0.0016 FIRE: 11 13:48:51 -25482.156793* 0.0012 FIRE: 12 13:48:51 -25482.156794* 0.0010 FIRE: 13 13:48:51 -25482.156794* 0.0016 FIRE: 14 13:48:51 -25482.156794* 0.0020 FIRE: 15 13:48:51 -25482.156794* 0.0023 FIRE: 16 13:48:51 -25482.156794* 0.0023 FIRE: 17 13:48:51 -25482.156794* 0.0020 FIRE: 18 13:48:51 -25482.156794* 0.0013 FIRE: 19 13:48:51 -25482.156795* 0.0006 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017585 Iterations: 133 Function evaluations: 306 Current VFE: -1082.0175849482403 Energy of Supercell: -24435.759850903072 Unrelaxed Cell Volume: 13364.048733377866 Current Relaxed Cell Volume: 13033.149168124222 Current Relaxation Volume: 330.89956525364323 Current Cell: [[ 2.09658078e+01 0.00000000e+00 0.00000000e+00] [ 1.88516584e-06 2.09658085e+01 0.00000000e+00] [-3.15212652e-07 -4.14306259e-07 2.96500992e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:14 -25482.156795* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1082.017585 Iterations: 123 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:36 -25482.156795* 0.0006 FIRE: 1 13:49:36 -25482.156795* 0.0012 FIRE: 2 13:49:36 -25482.156795* 0.0014 FIRE: 3 13:49:36 -25482.156795* 0.0040 FIRE: 4 13:49:36 -25482.156796* 0.0002 FIRE: 5 13:49:36 -25482.156796* 0.0002 FIRE: 6 13:49:36 -25482.156796* 0.0001 FIRE: 7 13:49:36 -25482.156796* 0.0001 FIRE: 8 13:49:36 -25482.156796* 0.0001 FIRE: 9 13:49:36 -25482.156796* 0.0001 FIRE: 10 13:49:36 -25482.156796* 0.0001 FIRE: 11 13:49:36 -25482.156796* 0.0001 FIRE: 12 13:49:36 -25482.156796* 0.0001 FIRE: 13 13:49:36 -25482.156796* 0.0001 FIRE: 14 13:49:36 -25482.156796* 0.0001 FIRE: 15 13:49:36 -25482.156796* 0.0000 FIRE: 16 13:49:36 -25482.156796* 0.0001 FIRE: 17 13:49:36 -25482.156796* 0.0001 FIRE: 18 13:49:36 -25482.156796* 0.0001 FIRE: 19 13:49:36 -25482.156796* 0.0000 FIRE: 20 13:49:37 -25482.156796* 0.0000 Optimization terminated successfully. Current function value: -1082.017586 Iterations: 167 Function evaluations: 394 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1082.0175860185664 Vacancy Formation Energy (unrelaxed): 35.62064118210401 Unrelaxed Cell Volume: 13364.048733377866 Relaxed Cell Volume: 13033.149168124222 Relaxation Volume: 330.89956525364323 Relaxed Cell Vector: [20.965807957848455, 1.9172411279559625e-06, 20.965807421975427, -3.245067924847997e-07, -4.1831227158827965e-07, 29.650100494041645] Unrelaxed Cell Vector: [23.73081663250923, 0.0, 23.73081663250923, 0.0, 0.0, 23.73081663250923] Relaxed Cell: [[ 2.09658080e+01 0.00000000e+00 0.00000000e+00] [ 1.91724113e-06 2.09658074e+01 0.00000000e+00] [-3.24506792e-07 -4.18312272e-07 2.96501005e+01]] Unrelaxed Cell: [[23.73081663 0. 0. ] [ 0. 23.73081663 0. ] [ 0. 0. 23.73081663]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [35.620641182084, 35.620641182111285, 35.62064118210401] Formation Energy By Size: [-369.9175739752882, -667.1716461441265, -1082.0175860185664] Relaxation Volume By Size: [121.0425424425639, 208.64498119345262, 330.89956525364323] [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: [35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, -8.09463748e-09]), 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: [-369.91757398 -667.17164614] Fitting Results: (array([-1075.48767934, 88196.26317097]), 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: [121.04254244 208.64498119] Fitting Results: (array([ 328.97800146, -25991.93237664]), 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: [35.62064118 35.62064118] Fitting Results: (array([3.56206412e+01, 4.24412258e-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: [ -667.17164614 -1082.01758602] Fitting Results: (array([ -1787.58233415, 242008.70860959]), 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: [208.64498119 330.89956525] Fitting Results: (array([ 538.82862161, -71319.66632954]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, -4.51512061e-09]), array([1.26637169e-22]), 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: [ -369.91757398 -667.17164614 -1082.01758602] Fitting Results: (array([ -1394.71798398, 132842.47770107]), array([19667.97720852]), 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: [121.04254244 208.64498119 330.89956525] Fitting Results: (array([ 423.05352491, -39148.94141094]), array([1708.06643551]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 7.04391543e-08, -3.19531114e-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: [ -369.91757398 -667.17164614 -1082.01758602] Fitting Results: (array([-2.53413318e+03, 1.06694740e+06, -3.98210222e+06]), 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: [121.04254244 208.64498119 330.89956525] Fitting Results: (array([ 7.58833304e+02, -3.14424840e+05, 1.17350498e+06]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 3.44407418e-08, -7.49062856e-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: [ -369.91757398 -667.17164614 -1082.01758602] Fitting Results: (array([-2.32928200e+03, 6.18323296e+05, -9.33506859e+06]), 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: [121.04254244 208.64498119 330.89956525] Fitting Results: (array([ 6.98464716e+02, -1.82217633e+05, 2.75099654e+06]), 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: [35.62064118 35.62064118 35.62064118] Fitting Results: (array([ 3.56206412e+01, 2.25594444e-08, -2.42739171e-06]), 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: [ -369.91757398 -667.17164614 -1082.01758602] Fitting Results: (array([-2.19589349e+03, 4.70254644e+05, -3.02509569e+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: [121.04254244 208.64498119 330.89956525] Fitting Results: (array([ 6.59155812e+02, -1.38582566e+05, 8.91480089e+06]), 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: [[35.620641182148766, 35.62064118209164], [35.62064118212317], [35.620641182031726], [35.62064118204817], [35.62064118205888]] Formation Energy Fits By Size: [[-1075.48767934308, -1787.582334151472], [-1394.717983980228], [-2534.1331819344614], [-2329.2819950383014], [-2195.893489431511]] Relaxation Volume Fits By Size: [[328.9780014556623, 538.8286216079833], [423.0535249091356], [758.8333040257382], [698.4647163403481], [659.155812062295]] [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" 35.62064118209164 "source-unit" "eV" "source-std-uncert-value" 1.0703261085325006e-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" [ "bcc" ] } "host-a" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "host-b" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "host-c" { "source-value" 3.390116661787033 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.62064118205758 "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" 3.390116661787033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.390116661787033 "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" [ "Mo" ] } } { "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" -1787.582334151472 "source-unit" "eV" "source-std-uncert-value" 746.5508477829894 } "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" 3.390116661787033 "source-unit" "angstrom" } "host-b" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "host-c" { "source-value" 3.390116661787033 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 35.62064118205758 "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" 3.390116661787033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.390116661787033 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 538.8286216079833 "source-unit" "angstrom^3" "source-std-uncert-value" 220.00468241775533 } "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" 3.390116661787033 "source-unit" "angstrom" } "host-b" { "source-value" 3.390116661787033 "source-unit" "angstrom" } "host-c" { "source-value" 3.390116661787033 "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" [ "Mo" ] } } ]