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 Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 [3.082927376031875] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.41463688 0. 0. ] [ 0. 15.41463688 0. ] [ 0. 0. 15.41463688]] Unrelaxed Cell Vector: [15.414636880159376, 0.0, 15.414636880159376, 0.0, 0.0, 15.414636880159376] Unrelaxed Cell Energy: -1622.1282161764123 Energy of Unrelaxed Cell With Vacancy: -1622.1282161764123 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:30 -1612.703316* 0.8335 FIRE: 1 13:44:30 -1612.766189* 0.7439 FIRE: 2 13:44:30 -1612.863974* 0.5825 FIRE: 3 13:44:30 -1612.962656* 0.3811 FIRE: 4 13:44:30 -1613.046061* 0.3052 FIRE: 5 13:44:31 -1613.117354* 0.2803 FIRE: 6 13:44:31 -1613.181264* 0.2637 FIRE: 7 13:44:31 -1613.236981* 0.1929 FIRE: 8 13:44:31 -1613.289614* 0.1766 FIRE: 9 13:44:31 -1613.341150* 0.1611 FIRE: 10 13:44:31 -1613.394857* 0.1539 FIRE: 11 13:44:31 -1613.448174* 0.1314 FIRE: 12 13:44:31 -1613.483952* 0.1154 FIRE: 13 13:44:31 -1613.489040* 0.1095 FIRE: 14 13:44:31 -1613.497850* 0.0976 FIRE: 15 13:44:31 -1613.508328* 0.0801 FIRE: 16 13:44:31 -1613.518712* 0.0623 FIRE: 17 13:44:31 -1613.528184* 0.0606 FIRE: 18 13:44:31 -1613.536700* 0.0565 FIRE: 19 13:44:31 -1613.544259* 0.0417 FIRE: 20 13:44:31 -1613.551090* 0.0513 FIRE: 21 13:44:31 -1613.556283* 0.0661 FIRE: 22 13:44:31 -1613.559649* 0.0648 FIRE: 23 13:44:31 -1613.561557* 0.0563 FIRE: 24 13:44:31 -1613.561910* 0.0542 FIRE: 25 13:44:31 -1613.562575* 0.0501 FIRE: 26 13:44:31 -1613.563479* 0.0443 FIRE: 27 13:44:31 -1613.564540* 0.0415 FIRE: 28 13:44:31 -1613.565682* 0.0386 FIRE: 29 13:44:31 -1613.566855* 0.0355 FIRE: 30 13:44:31 -1613.568037* 0.0322 FIRE: 31 13:44:31 -1613.569342* 0.0285 FIRE: 32 13:44:31 -1613.570756* 0.0249 FIRE: 33 13:44:31 -1613.572220* 0.0242 FIRE: 34 13:44:32 -1613.573615* 0.0213 FIRE: 35 13:44:32 -1613.574822* 0.0168 FIRE: 36 13:44:32 -1613.575841* 0.0150 FIRE: 37 13:44:32 -1613.576804* 0.0135 FIRE: 38 13:44:32 -1613.577834* 0.0179 FIRE: 39 13:44:32 -1613.578927* 0.0219 FIRE: 40 13:44:32 -1613.579937* 0.0150 FIRE: 41 13:44:32 -1613.580605* 0.0117 FIRE: 42 13:44:32 -1613.580346* 0.0082 FIRE: 43 13:44:32 -1613.580376* 0.0078 FIRE: 44 13:44:32 -1613.580421* 0.0069 FIRE: 45 13:44:32 -1613.580466* 0.0058 FIRE: 46 13:44:33 -1613.580504* 0.0047 FIRE: 47 13:44:33 -1613.580543* 0.0048 FIRE: 48 13:44:33 -1613.580590* 0.0043 FIRE: 49 13:44:33 -1613.580645* 0.0037 FIRE: 50 13:44:33 -1613.580702* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.051081 Iterations: 558 Function evaluations: 959 Current VFE: 2.0510810732075697 Energy of Supercell: -1622.1282161764123 Unrelaxed Cell Volume: 3662.6877484392226 Current Relaxed Cell Volume: 3656.110443543213 Current Relaxation Volume: 6.577304896009537 Current Cell: [[ 1.54054039e+01 0.00000000e+00 0.00000000e+00] [ 1.96838591e-07 1.54054004e+01 0.00000000e+00] [-1.38835474e-06 1.07312838e-06 1.54054088e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:52 -1613.588622* 0.0041 FIRE: 1 13:45:52 -1613.588630* 0.0032 FIRE: 2 13:45:52 -1613.588644* 0.0031 FIRE: 3 13:45:52 -1613.588659* 0.0033 FIRE: 4 13:45:52 -1613.588677* 0.0034 FIRE: 5 13:45:52 -1613.588697* 0.0033 FIRE: 6 13:45:52 -1613.588720* 0.0031 FIRE: 7 13:45:53 -1613.588744* 0.0026 FIRE: 8 13:45:53 -1613.588769* 0.0020 FIRE: 9 13:45:53 -1613.588795* 0.0019 FIRE: 10 13:45:53 -1613.588822* 0.0016 FIRE: 11 13:45:53 -1613.588843* 0.0015 FIRE: 12 13:45:53 -1613.588858* 0.0014 FIRE: 13 13:45:53 -1613.588863* 0.0011 FIRE: 14 13:45:53 -1613.588864* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.050840 Iterations: 155 Function evaluations: 354 Current VFE: 2.0508396573393384 Energy of Supercell: -1622.1282161764123 Unrelaxed Cell Volume: 3662.6877484392226 Current Relaxed Cell Volume: 3656.0834197065396 Current Relaxation Volume: 6.604328732682916 Current Cell: [[ 1.54053661e+01 0.00000000e+00 0.00000000e+00] [ 2.02194938e-07 1.54053622e+01 0.00000000e+00] [-1.42423057e-06 1.06808028e-06 1.54053709e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:20 -1613.588864* 0.0010 FIRE: 1 13:46:20 -1613.588864* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.050839 Iterations: 130 Function evaluations: 302 Current VFE: 2.0508392794258725 Energy of Supercell: -1622.1282161764123 Unrelaxed Cell Volume: 3662.6877484392226 Current Relaxed Cell Volume: 3656.083239005137 Current Relaxation Volume: 6.604509434085685 Current Cell: [[ 1.54053663e+01 0.00000000e+00 0.00000000e+00] [ 2.08092293e-07 1.54053603e+01 0.00000000e+00] [-1.37082194e-06 1.09923264e-06 1.54053718e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:37 -1613.588864* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.050839 Iterations: 117 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:48 -1613.588864* 0.0009 FIRE: 1 13:46:48 -1613.588864* 0.0008 FIRE: 2 13:46:48 -1613.588865* 0.0006 FIRE: 3 13:46:48 -1613.588865* 0.0005 FIRE: 4 13:46:48 -1613.588865* 0.0004 FIRE: 5 13:46:48 -1613.588865* 0.0004 FIRE: 6 13:46:48 -1613.588866* 0.0004 FIRE: 7 13:46:48 -1613.588866* 0.0004 FIRE: 8 13:46:48 -1613.588866* 0.0004 FIRE: 9 13:46:48 -1613.588866* 0.0003 FIRE: 10 13:46:48 -1613.588866* 0.0001 FIRE: 11 13:46:48 -1613.588866* 0.0003 FIRE: 12 13:46:48 -1613.588866* 0.0002 FIRE: 13 13:46:48 -1613.588866* 0.0002 FIRE: 14 13:46:48 -1613.588866* 0.0001 FIRE: 15 13:46:48 -1613.588866* 0.0001 FIRE: 16 13:46:48 -1613.588866* 0.0001 FIRE: 17 13:46:48 -1613.588866* 0.0001 FIRE: 18 13:46:48 -1613.588866* 0.0001 FIRE: 19 13:46:48 -1613.588866* 0.0000 FIRE: 20 13:46:48 -1613.588866* 0.0000 Optimization terminated successfully. Current function value: 2.050837 Iterations: 206 Function evaluations: 472 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.050837009427596 Vacancy Formation Energy (unrelaxed): 2.936387776496076 Unrelaxed Cell Volume: 3662.6877484392226 Relaxed Cell Volume: 3656.083239005137 Relaxation Volume: 6.604509434085685 Relaxed Cell Vector: [15.405361904672354, 2.033261435749975e-07, 15.405355444555711, -1.4006468466500483e-06, 1.1417441506257347e-06, 15.40537370681735] Unrelaxed Cell Vector: [15.414636880159376, 0.0, 15.414636880159376, 0.0, 0.0, 15.414636880159376] Relaxed Cell: [[ 1.54053619e+01 0.00000000e+00 0.00000000e+00] [ 2.03326144e-07 1.54053554e+01 0.00000000e+00] [-1.40064685e-06 1.14174415e-06 1.54053737e+01]] Unrelaxed Cell: [[15.41463688 0. 0. ] [ 0. 15.41463688 0. ] [ 0. 0. 15.41463688]] Supercell Size: 6 Unrelaxed Cell: [[18.49756426 0. 0. ] [ 0. 18.49756426 0. ] [ 0. 0. 18.49756426]] Unrelaxed Cell Vector: [18.49756425619125, 0.0, 18.49756425619125, 0.0, 0.0, 18.49756425619125] Unrelaxed Cell Energy: -2803.0375575528083 Energy of Unrelaxed Cell With Vacancy: -2803.0375575528083 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:04 -2793.612657* 0.8335 FIRE: 1 13:47:04 -2793.675531* 0.7439 FIRE: 2 13:47:04 -2793.773316* 0.5825 FIRE: 3 13:47:04 -2793.871999* 0.3811 FIRE: 4 13:47:04 -2793.955399* 0.3052 FIRE: 5 13:47:04 -2794.026666* 0.2803 FIRE: 6 13:47:04 -2794.090480* 0.2637 FIRE: 7 13:47:04 -2794.145906* 0.1935 FIRE: 8 13:47:04 -2794.197728* 0.1771 FIRE: 9 13:47:04 -2794.247455* 0.1617 FIRE: 10 13:47:04 -2794.298893* 0.1320 FIRE: 11 13:47:04 -2794.357019* 0.1341 FIRE: 12 13:47:04 -2794.429593* 0.1166 FIRE: 13 13:47:04 -2794.516283* 0.1080 FIRE: 14 13:47:04 -2794.592431* 0.1383 FIRE: 15 13:47:04 -2794.644543* 0.1489 FIRE: 16 13:47:04 -2794.698177* 0.1369 FIRE: 17 13:47:04 -2794.723640* 0.1511 FIRE: 18 13:47:05 -2794.734722* 0.1172 FIRE: 19 13:47:05 -2794.750521* 0.0610 FIRE: 20 13:47:05 -2794.765233* 0.0507 FIRE: 21 13:47:05 -2794.778141* 0.0610 FIRE: 22 13:47:05 -2794.789961* 0.0581 FIRE: 23 13:47:05 -2794.799556* 0.0484 FIRE: 24 13:47:05 -2794.806486* 0.0499 FIRE: 25 13:47:05 -2794.812608* 0.0431 FIRE: 26 13:47:05 -2794.818077* 0.0424 FIRE: 27 13:47:05 -2794.821709* 0.0395 FIRE: 28 13:47:05 -2794.822320* 0.0359 FIRE: 29 13:47:05 -2794.823313* 0.0293 FIRE: 30 13:47:05 -2794.824369* 0.0210 FIRE: 31 13:47:05 -2794.825279* 0.0204 FIRE: 32 13:47:05 -2794.826043* 0.0186 FIRE: 33 13:47:05 -2794.826766* 0.0170 FIRE: 34 13:47:05 -2794.827479* 0.0170 FIRE: 35 13:47:05 -2794.828154* 0.0193 FIRE: 36 13:47:05 -2794.828637* 0.0181 FIRE: 37 13:47:05 -2794.828960* 0.0260 FIRE: 38 13:47:05 -2794.829262* 0.0249 FIRE: 39 13:47:06 -2794.829449* 0.0120 FIRE: 40 13:47:06 -2794.829490* 0.0113 FIRE: 41 13:47:06 -2794.829566* 0.0100 FIRE: 42 13:47:06 -2794.829664* 0.0087 FIRE: 43 13:47:06 -2794.829771* 0.0079 FIRE: 44 13:47:06 -2794.829877* 0.0069 FIRE: 45 13:47:06 -2794.829975* 0.0056 FIRE: 46 13:47:06 -2794.830061* 0.0042 FIRE: 47 13:47:06 -2794.830144* 0.0046 FIRE: 48 13:47:06 -2794.830220* 0.0042 FIRE: 49 13:47:06 -2794.830281* 0.0041 FIRE: 50 13:47:06 -2794.830321* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.713928 Iterations: 424 Function evaluations: 763 Current VFE: 1.7139278329727858 Energy of Supercell: -2803.0375575528083 Unrelaxed Cell Volume: 6329.12442930297 Current Relaxed Cell Volume: 6322.404798744159 Current Relaxation Volume: 6.719630558811332 Current Cell: [[ 1.84910153e+01 0.00000000e+00 0.00000000e+00] [-7.71041133e-06 1.84910184e+01 0.00000000e+00] [-8.05358354e-06 6.93414689e-06 1.84910132e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:46 -2794.835117* 0.0036 FIRE: 1 13:47:46 -2794.835123* 0.0032 FIRE: 2 13:47:46 -2794.835134* 0.0024 FIRE: 3 13:47:46 -2794.835147* 0.0022 FIRE: 4 13:47:46 -2794.835160* 0.0020 FIRE: 5 13:47:46 -2794.835174* 0.0017 FIRE: 6 13:47:46 -2794.835189* 0.0016 FIRE: 7 13:47:46 -2794.835203* 0.0020 FIRE: 8 13:47:47 -2794.835217* 0.0022 FIRE: 9 13:47:47 -2794.835233* 0.0020 FIRE: 10 13:47:47 -2794.835250* 0.0014 FIRE: 11 13:47:47 -2794.835266* 0.0012 FIRE: 12 13:47:47 -2794.835279* 0.0013 FIRE: 13 13:47:47 -2794.835287* 0.0006 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.713757 Iterations: 174 Function evaluations: 378 Current VFE: 1.7137573433487887 Energy of Supercell: -2803.0375575528083 Unrelaxed Cell Volume: 6329.12442930297 Current Relaxed Cell Volume: 6322.436264366837 Current Relaxation Volume: 6.688164936133035 Current Cell: [[ 1.84910456e+01 0.00000000e+00 0.00000000e+00] [-7.88600883e-06 1.84910474e+01 0.00000000e+00] [-7.94237823e-06 7.04394639e-06 1.84910460e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:11 -2794.835287* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.713757 Iterations: 194 Function evaluations: 403 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:34 -2794.835287* 0.0006 FIRE: 1 13:48:34 -2794.835288* 0.0005 FIRE: 2 13:48:34 -2794.835288* 0.0006 FIRE: 3 13:48:34 -2794.835289* 0.0006 FIRE: 4 13:48:34 -2794.835289* 0.0005 FIRE: 5 13:48:34 -2794.835289* 0.0004 FIRE: 6 13:48:34 -2794.835290* 0.0005 FIRE: 7 13:48:34 -2794.835290* 0.0006 FIRE: 8 13:48:34 -2794.835290* 0.0006 FIRE: 9 13:48:34 -2794.835290* 0.0004 FIRE: 10 13:48:34 -2794.835291* 0.0003 FIRE: 11 13:48:34 -2794.835291* 0.0004 FIRE: 12 13:48:34 -2794.835291* 0.0004 FIRE: 13 13:48:34 -2794.835291* 0.0003 FIRE: 14 13:48:34 -2794.835291* 0.0002 FIRE: 15 13:48:34 -2794.835291* 0.0001 FIRE: 16 13:48:34 -2794.835291* 0.0001 FIRE: 17 13:48:34 -2794.835291* 0.0002 FIRE: 18 13:48:34 -2794.835291* 0.0002 FIRE: 19 13:48:34 -2794.835291* 0.0002 FIRE: 20 13:48:34 -2794.835291* 0.0001 Optimization terminated successfully. Current function value: 1.713754 Iterations: 186 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.713753619396357 Vacancy Formation Energy (unrelaxed): 2.93638777651131 Unrelaxed Cell Volume: 6329.12442930297 Relaxed Cell Volume: 6322.436264366837 Relaxation Volume: 6.688164936133035 Relaxed Cell Vector: [18.491049793753263, -8.019420350430959e-06, 18.491050223778934, -8.031168367250963e-06, 6.979439051045593e-06, 18.49104650291763] Unrelaxed Cell Vector: [18.49756425619125, 0.0, 18.49756425619125, 0.0, 0.0, 18.49756425619125] Relaxed Cell: [[ 1.84910498e+01 0.00000000e+00 0.00000000e+00] [-8.01942035e-06 1.84910502e+01 0.00000000e+00] [-8.03116837e-06 6.97943905e-06 1.84910465e+01]] Unrelaxed Cell: [[18.49756426 0. 0. ] [ 0. 18.49756426 0. ] [ 0. 0. 18.49756426]] Supercell Size: 7 Unrelaxed Cell: [[21.58049163 0. 0. ] [ 0. 21.58049163 0. ] [ 0. 0. 21.58049163]] Unrelaxed Cell Vector: [21.580491632223126, 0.0, 21.580491632223126, 0.0, 0.0, 21.580491632223126] Unrelaxed Cell Energy: -4451.119825188207 Energy of Unrelaxed Cell With Vacancy: -4451.119825188207 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:57 -4441.694925* 0.8335 FIRE: 1 13:48:57 -4441.757798* 0.7439 FIRE: 2 13:48:57 -4441.855584* 0.5825 FIRE: 3 13:48:57 -4441.954266* 0.3811 FIRE: 4 13:48:57 -4442.037667* 0.3052 FIRE: 5 13:48:57 -4442.108934* 0.2803 FIRE: 6 13:48:57 -4442.172746* 0.2637 FIRE: 7 13:48:57 -4442.228161* 0.1935 FIRE: 8 13:48:57 -4442.279931* 0.1771 FIRE: 9 13:48:57 -4442.329460* 0.1617 FIRE: 10 13:48:57 -4442.380304* 0.1316 FIRE: 11 13:48:58 -4442.437062* 0.1323 FIRE: 12 13:48:58 -4442.508232* 0.1100 FIRE: 13 13:48:58 -4442.603790* 0.1164 FIRE: 14 13:48:58 -4442.733465* 0.1011 FIRE: 15 13:48:58 -4442.880620* 0.0950 FIRE: 16 13:48:58 -4443.027257* 0.1159 FIRE: 17 13:48:58 -4443.175346* 0.0986 FIRE: 18 13:48:58 -4443.326927* 0.0922 FIRE: 19 13:48:58 -4443.470002* 0.1163 FIRE: 20 13:48:58 -4443.609605* 0.1378 FIRE: 21 13:48:58 -4443.748019* 0.0908 FIRE: 22 13:48:59 -4443.873544* 0.0710 FIRE: 23 13:48:59 -4443.979093* 0.0703 FIRE: 24 13:48:59 -4444.059226* 0.0669 FIRE: 25 13:48:59 -4444.113595* 0.0641 FIRE: 26 13:48:59 -4444.146320* 0.0585 FIRE: 27 13:48:59 -4444.152698* 0.0716 FIRE: 28 13:48:59 -4444.194734* 0.0531 FIRE: 29 13:48:59 -4444.237011* 0.0526 FIRE: 30 13:48:59 -4444.241420* 0.0771 FIRE: 31 13:48:59 -4444.253348* 0.0324 FIRE: 32 13:48:59 -4444.246969* 0.0638 FIRE: 33 13:48:59 -4444.250527* 0.0482 FIRE: 34 13:48:59 -4444.254480* 0.0222 FIRE: 35 13:48:59 -4444.255437* 0.0209 FIRE: 36 13:49:00 -4444.255488* 0.0201 FIRE: 37 13:49:00 -4444.255582* 0.0185 FIRE: 38 13:49:00 -4444.255703* 0.0162 FIRE: 39 13:49:00 -4444.255834* 0.0135 FIRE: 40 13:49:00 -4444.255959* 0.0112 FIRE: 41 13:49:00 -4444.256071* 0.0120 FIRE: 42 13:49:00 -4444.256171* 0.0125 FIRE: 43 13:49:00 -4444.256278* 0.0126 FIRE: 44 13:49:00 -4444.256409* 0.0120 FIRE: 45 13:49:00 -4444.256578* 0.0105 FIRE: 46 13:49:00 -4444.256787* 0.0082 FIRE: 47 13:49:00 -4444.257011* 0.0050 FIRE: 48 13:49:01 -4444.257206* 0.0071 FIRE: 49 13:49:01 -4444.257360* 0.0092 FIRE: 50 13:49:01 -4444.257508* 0.0088 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.371526 Iterations: 334 Function evaluations: 620 Current VFE: 0.37152559216610825 Energy of Supercell: -4451.119825188207 Unrelaxed Cell Volume: 10050.415181717219 Current Relaxed Cell Volume: 10044.58535167549 Current Relaxation Volume: 5.829830041728201 Current Cell: [[2.15763194e+01 0.00000000e+00 0.00000000e+00] [3.28089879e-05 2.15763185e+01 0.00000000e+00] [2.80830242e-05 3.61400221e-05 2.15763167e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:52 -4444.259787* 0.0088 FIRE: 1 13:49:52 -4444.259822* 0.0070 FIRE: 2 13:49:52 -4444.259863* 0.0040 FIRE: 3 13:49:52 -4444.259888* 0.0038 FIRE: 4 13:49:52 -4444.259916* 0.0042 FIRE: 5 13:49:52 -4444.259965* 0.0037 FIRE: 6 13:49:52 -4444.260023* 0.0024 FIRE: 7 13:49:52 -4444.260065* 0.0037 FIRE: 8 13:49:52 -4444.260100* 0.0046 FIRE: 9 13:49:52 -4444.260148* 0.0033 FIRE: 10 13:49:52 -4444.260189* 0.0017 FIRE: 11 13:49:52 -4444.260207* 0.0019 FIRE: 12 13:49:53 -4444.260226* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.371086 Iterations: 219 Function evaluations: 448 Current VFE: 0.37108581123357 Energy of Supercell: -4451.119825188207 Unrelaxed Cell Volume: 10050.415181717219 Current Relaxed Cell Volume: 10044.587866853728 Current Relaxation Volume: 5.827314863490756 Current Cell: [[2.15763203e+01 0.00000000e+00 0.00000000e+00] [1.64406262e-06 2.15763204e+01 0.00000000e+00] [2.65423840e-06 2.23445916e-06 2.15763192e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:29 -4444.260227* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.371086 Iterations: 130 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:54 -4444.260227* 0.0008 FIRE: 1 13:50:54 -4444.260228* 0.0006 FIRE: 2 13:50:54 -4444.260229* 0.0004 FIRE: 3 13:50:54 -4444.260230* 0.0006 FIRE: 4 13:50:54 -4444.260231* 0.0007 FIRE: 5 13:50:54 -4444.260232* 0.0006 FIRE: 6 13:50:54 -4444.260233* 0.0003 FIRE: 7 13:50:54 -4444.260234* 0.0003 FIRE: 8 13:50:55 -4444.260235* 0.0005 FIRE: 9 13:50:55 -4444.260236* 0.0004 FIRE: 10 13:50:55 -4444.260236* 0.0002 FIRE: 11 13:50:55 -4444.260236* 0.0003 FIRE: 12 13:50:55 -4444.260236* 0.0003 FIRE: 13 13:50:55 -4444.260236* 0.0002 FIRE: 14 13:50:55 -4444.260236* 0.0002 FIRE: 15 13:50:55 -4444.260237* 0.0002 FIRE: 16 13:50:55 -4444.260237* 0.0002 FIRE: 17 13:50:55 -4444.260237* 0.0002 FIRE: 18 13:50:55 -4444.260237* 0.0002 FIRE: 19 13:50:55 -4444.260237* 0.0002 FIRE: 20 13:50:55 -4444.260237* 0.0002 Optimization terminated successfully. Current function value: 0.371076 Iterations: 174 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.3710756992977622 Vacancy Formation Energy (unrelaxed): 2.936387776506308 Unrelaxed Cell Volume: 10050.415181717219 Relaxed Cell Volume: 10044.587866853728 Relaxation Volume: 5.827314863490756 Relaxed Cell Vector: [21.57631605130796, 1.6757187911825045e-06, 21.576316005786985, 2.621130479482992e-06, 2.2556524659576183e-06, 21.576317018269187] Unrelaxed Cell Vector: [21.580491632223126, 0.0, 21.580491632223126, 0.0, 0.0, 21.580491632223126] Relaxed Cell: [[2.15763161e+01 0.00000000e+00 0.00000000e+00] [1.67571879e-06 2.15763160e+01 0.00000000e+00] [2.62113048e-06 2.25565247e-06 2.15763170e+01]] Unrelaxed Cell: [[21.58049163 0. 0. ] [ 0. 21.58049163 0. ] [ 0. 0. 21.58049163]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.936387776496076, 2.93638777651131, 2.936387776506308] Formation Energy By Size: [2.050837009427596, 1.713753619396357, 0.3710756992977622] Relaxation Volume By Size: [6.604509434085685, 6.688164936133035, 5.827314863490756] [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: [2.93638778 2.93638778] Fitting Results: (array([ 2.93638778e+00, -4.51987865e-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: [2.05083701 1.71375362] Fitting Results: (array([ 1.25072698, 100.01375309]), 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: [6.60450943 6.68816494] Fitting Results: (array([ 6.80307634, -24.82086324]), 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: [2.93638778 2.93638778] Fitting Results: (array([2.93638778e+00, 2.91783427e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.71375362 0.3710757 ] Fitting Results: (array([ -1.91253399, 783.27812397]), 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: [6.68816494 5.82731486] Fitting Results: (array([ 4.36319191, 502.19417466]), 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: [2.93638778 2.93638778 2.93638778] Fitting Results: (array([ 2.93638778e+00, -2.36100060e-09]), array([4.59949875e-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: [2.05083701 1.71375362 0.3710757 ] Fitting Results: (array([-1.67355230e-01, 2.98340797e+02]), array([0.38810952]), 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: [6.60450943 6.68816494 5.82731486] Fitting Results: (array([ 5.70928207, 128.15262584]), array([0.23089938]), 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: [2.93638778 2.93638778 2.93638778] Fitting Results: (array([ 2.93638778e+00, 4.28111807e-08, -1.92569636e-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: [2.05083701 1.71375362 0.3710757 ] Fitting Results: (array([-5.22885598e+00, 4.44781392e+03, -1.76892615e+04]), 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: [6.60450943 6.68816494 5.82731486] Fitting Results: (array([ 1.80524855e+00, 3.32872159e+03, -1.36440699e+04]), 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: [2.93638778 2.93638778 2.93638778] Fitting Results: (array([ 2.93638778e+00, 2.11162632e-08, -4.51432599e-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: [2.05083701 1.71375362 0.3710757 ] Fitting Results: (array([-4.31886774e+00, 2.45493967e+03, -4.14681643e+04]), 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: [6.60450943 6.68816494 5.82731486] Fitting Results: (array([ 2.50714010e+00, 1.79157909e+03, -3.19851980e+04]), 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: [2.93638778 2.93638778 2.93638778] Fitting Results: (array([ 2.93638778e+00, 1.39558427e-08, -1.46289960e-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: [2.05083701 1.71375362 0.3710757 ] Fitting Results: (array([-3.72633042e+00, 1.79719033e+03, -1.34380550e+05]), 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: [6.60450943 6.68816494 5.82731486] Fitting Results: (array([ 2.96417560e+00, 1.28424429e+03, -1.03650320e+05]), 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: [[2.936387776532236, 2.936387776497801], [2.936387776516799], [2.936387776461697], [2.936387776471604], [2.9363877764780564]] Formation Energy Fits By Size: [[1.250726984738062, -1.9125339915785875], [-0.16735522989123006], [-5.228855982878297], [-4.318867737516259], [-3.726330422952805]] Relaxation Volume Fits By Size: [[6.803076340044228, 4.363191905296015], [5.709282072491853], [1.8052485462857895], [2.507140098164], [2.964175600967917]] [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" 2.936387776497801 "source-unit" "eV" "source-std-uncert-value" 1.0111935807863907e-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" [ "bcc" ] } "host-a" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-c" { "source-value" 3.082927376031875 "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" 6.4885128647054815 "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" 3.082927376031875 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.082927376031875 "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" -1.9125339915785875 "source-unit" "eV" "source-std-uncert-value" 3.3163219913151263 } "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" 3.082927376031875 "source-unit" "angstrom" } "host-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-c" { "source-value" 3.082927376031875 "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" 6.4885128647054815 "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" 3.082927376031875 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.082927376031875 "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" 4.363191905296015 "source-unit" "angstrom^3" "source-std-uncert-value" 2.557948348414813 } "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" 3.082927376031875 "source-unit" "angstrom" } "host-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-c" { "source-value" 3.082927376031875 "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" ] } } ]