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: Fe bcc EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 [2.8599988371133813] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.29999419 0. 0. ] [ 0. 14.29999419 0. ] [ 0. 0. 14.29999419]] Unrelaxed Cell Vector: [14.299994185566906, 0.0, 14.299994185566906, 0.0, 0.0, 14.299994185566906] Unrelaxed Cell Energy: -1070.0734936628903 Energy of Unrelaxed Cell With Vacancy: -1070.0734936628903 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:42 -1063.799322* 0.3478 FIRE: 1 15:53:42 -1063.815418* 0.3368 FIRE: 2 15:53:42 -1063.844995* 0.3181 FIRE: 3 15:53:42 -1063.883699* 0.2967 FIRE: 4 15:53:42 -1063.927039* 0.2761 FIRE: 5 15:53:42 -1063.971553* 0.2492 FIRE: 6 15:53:42 -1064.015338* 0.2150 FIRE: 7 15:53:42 -1064.057604* 0.1778 FIRE: 8 15:53:42 -1064.102890* 0.1583 FIRE: 9 15:53:42 -1064.156391* 0.1740 FIRE: 10 15:53:42 -1064.230875* 0.2030 FIRE: 11 15:53:42 -1064.344873* 0.2423 FIRE: 12 15:53:42 -1064.528750* 0.2896 FIRE: 13 15:53:42 -1064.769469* 0.2219 FIRE: 14 15:53:42 -1064.901722* 0.4031 FIRE: 15 15:53:42 -1064.924151* 0.3132 FIRE: 16 15:53:42 -1064.957758* 0.2182 FIRE: 17 15:53:42 -1064.989709* 0.1804 FIRE: 18 15:53:42 -1065.015185* 0.1439 FIRE: 19 15:53:42 -1065.038456* 0.2364 FIRE: 20 15:53:42 -1065.066161* 0.2752 FIRE: 21 15:53:42 -1065.101208* 0.2578 FIRE: 22 15:53:42 -1065.144735* 0.1659 FIRE: 23 15:53:42 -1065.185940* 0.1330 FIRE: 24 15:53:42 -1065.217934* 0.2180 FIRE: 25 15:53:42 -1065.265278* 0.2681 FIRE: 26 15:53:42 -1065.344284* 0.1935 FIRE: 27 15:53:42 -1065.425269* 0.1894 FIRE: 28 15:53:42 -1065.508162* 0.2626 FIRE: 29 15:53:42 -1065.556471* 0.1583 FIRE: 30 15:53:42 -1065.562061* 0.1351 FIRE: 31 15:53:42 -1065.571070* 0.1097 FIRE: 32 15:53:42 -1065.580978* 0.0881 FIRE: 33 15:53:42 -1065.590518* 0.0663 FIRE: 34 15:53:42 -1065.599483* 0.0485 FIRE: 35 15:53:42 -1065.607926* 0.0551 FIRE: 36 15:53:42 -1065.616313* 0.0693 FIRE: 37 15:53:42 -1065.626713* 0.0773 FIRE: 38 15:53:42 -1065.640386* 0.0793 FIRE: 39 15:53:42 -1065.657462* 0.0735 FIRE: 40 15:53:42 -1065.678226* 0.0948 FIRE: 41 15:53:42 -1065.705019* 0.1173 FIRE: 42 15:53:42 -1065.743972* 0.1415 FIRE: 43 15:53:42 -1065.808673* 0.1627 FIRE: 44 15:53:42 -1065.917663* 0.1613 FIRE: 45 15:53:42 -1066.089309* 0.1734 FIRE: 46 15:53:42 -1066.321174* 0.2300 FIRE: 47 15:53:42 -1066.605040* 0.3030 FIRE: 48 15:53:42 -1066.898039* 0.3356 FIRE: 49 15:53:42 -1067.153642* 0.2911 FIRE: 50 15:53:42 -1067.352227* 0.1611 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.559251 Iterations: 351 Function evaluations: 652 Current VFE: -2.5592509201896974 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 2997.6883902180452 Current Relaxation Volume: -73.48495719686571 Current Cell: [[1.44187902e+01 0.00000000e+00 0.00000000e+00] [3.20192093e-05 1.44187906e+01 0.00000000e+00] [2.89032709e-05 2.02178529e-05 1.44187904e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:45 -1068.352451* 0.2172 FIRE: 1 15:53:45 -1068.394261* 0.2192 FIRE: 2 15:53:45 -1068.470441* 0.2240 FIRE: 3 15:53:45 -1068.572181* 0.2314 FIRE: 4 15:53:45 -1068.694943* 0.2400 FIRE: 5 15:53:45 -1068.838070* 0.2490 FIRE: 6 15:53:45 -1069.002548* 0.2577 FIRE: 7 15:53:45 -1069.190967* 0.2602 FIRE: 8 15:53:45 -1069.429680* 0.2469 FIRE: 9 15:53:45 -1069.727119* 0.2243 FIRE: 10 15:53:45 -1070.037142* 0.3324 FIRE: 11 15:53:45 -1070.337825* 0.4688 FIRE: 12 15:53:45 -1070.649731* 0.6076 FIRE: 13 15:53:45 -1070.984064* 0.6726 FIRE: 14 15:53:45 -1071.297046* 0.6021 FIRE: 15 15:53:45 -1071.518704* 0.4287 FIRE: 16 15:53:45 -1071.545008* 0.4358 FIRE: 17 15:53:45 -1071.586195* 0.3188 FIRE: 18 15:53:45 -1071.636278* 0.1379 FIRE: 19 15:53:45 -1071.666293* 0.1723 FIRE: 20 15:53:45 -1071.675576* 0.2064 FIRE: 21 15:53:45 -1071.678224* 0.1958 FIRE: 22 15:53:45 -1071.682971* 0.1750 FIRE: 23 15:53:45 -1071.688841* 0.1449 FIRE: 24 15:53:45 -1071.694670* 0.1070 FIRE: 25 15:53:45 -1071.699420* 0.0641 FIRE: 26 15:53:45 -1071.702526* 0.0803 FIRE: 27 15:53:45 -1071.704166* 0.1144 FIRE: 28 15:53:45 -1071.705173* 0.1328 FIRE: 29 15:53:45 -1071.706350* 0.1294 FIRE: 30 15:53:45 -1071.708266* 0.1013 FIRE: 31 15:53:45 -1071.710723* 0.0857 FIRE: 32 15:53:45 -1071.712631* 0.0658 FIRE: 33 15:53:45 -1071.712722* 0.0680 FIRE: 34 15:53:45 -1071.712853* 0.0642 FIRE: 35 15:53:45 -1071.713088* 0.0569 FIRE: 36 15:53:45 -1071.713379* 0.0465 FIRE: 37 15:53:45 -1071.713668* 0.0337 FIRE: 38 15:53:45 -1071.713905* 0.0195 FIRE: 39 15:53:45 -1071.714061* 0.0140 FIRE: 40 15:53:45 -1071.714145* 0.0226 FIRE: 41 15:53:45 -1071.714196* 0.0288 FIRE: 42 15:53:45 -1071.714258* 0.0310 FIRE: 43 15:53:45 -1071.714365* 0.0284 FIRE: 44 15:53:45 -1071.714515* 0.0204 FIRE: 45 15:53:45 -1071.714642* 0.0089 FIRE: 46 15:53:45 -1071.714658* 0.0080 FIRE: 47 15:53:45 -1071.714663* 0.0076 FIRE: 48 15:53:45 -1071.714671* 0.0069 FIRE: 49 15:53:45 -1071.714683* 0.0059 FIRE: 50 15:53:45 -1071.714696* 0.0045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.180220 Iterations: 186 Function evaluations: 419 Current VFE: -6.180219925049187 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 3033.198505908912 Current Relaxation Volume: -108.99507288773248 Current Cell: [[1.44755012e+01 0.00000000e+00 0.00000000e+00] [3.25602130e-05 1.44755015e+01 0.00000000e+00] [2.93281028e-05 2.03828599e-05 1.44755011e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:47 -1071.973420* 0.0762 FIRE: 1 15:53:47 -1071.980137* 0.0613 FIRE: 2 15:53:47 -1071.990037* 0.0521 FIRE: 3 15:53:47 -1071.998599* 0.0385 FIRE: 4 15:53:47 -1072.003414* 0.0393 FIRE: 5 15:53:47 -1072.005193* 0.0484 FIRE: 6 15:53:47 -1072.005562* 0.0458 FIRE: 7 15:53:47 -1072.006228* 0.0406 FIRE: 8 15:53:47 -1072.007065* 0.0334 FIRE: 9 15:53:47 -1072.007922* 0.0244 FIRE: 10 15:53:47 -1072.008661* 0.0180 FIRE: 11 15:53:47 -1072.009198* 0.0185 FIRE: 12 15:53:47 -1072.009531* 0.0231 FIRE: 13 15:53:47 -1072.009758* 0.0261 FIRE: 14 15:53:47 -1072.009995* 0.0261 FIRE: 15 15:53:47 -1072.010374* 0.0233 FIRE: 16 15:53:47 -1072.010966* 0.0219 FIRE: 17 15:53:47 -1072.011703* 0.0160 FIRE: 18 15:53:47 -1072.012368* 0.0123 FIRE: 19 15:53:47 -1072.012755* 0.0149 FIRE: 20 15:53:47 -1072.012948* 0.0211 FIRE: 21 15:53:47 -1072.013198* 0.0193 FIRE: 22 15:53:47 -1072.013459* 0.0090 FIRE: 23 15:53:47 -1072.013394* 0.0113 FIRE: 24 15:53:47 -1072.013440* 0.0102 FIRE: 25 15:53:47 -1072.013514* 0.0083 FIRE: 26 15:53:47 -1072.013595* 0.0060 FIRE: 27 15:53:47 -1072.013659* 0.0043 FIRE: 28 15:53:47 -1072.013696* 0.0052 FIRE: 29 15:53:47 -1072.013716* 0.0064 FIRE: 30 15:53:47 -1072.013731* 0.0063 FIRE: 31 15:53:47 -1072.013756* 0.0051 FIRE: 32 15:53:47 -1072.013790* 0.0047 FIRE: 33 15:53:47 -1072.013820* 0.0040 FIRE: 34 15:53:47 -1072.013828* 0.0033 FIRE: 35 15:53:47 -1072.013830* 0.0031 FIRE: 36 15:53:47 -1072.013834* 0.0028 FIRE: 37 15:53:47 -1072.013839* 0.0023 FIRE: 38 15:53:47 -1072.013843* 0.0018 FIRE: 39 15:53:47 -1072.013847* 0.0013 FIRE: 40 15:53:47 -1072.013850* 0.0018 FIRE: 41 15:53:47 -1072.013852* 0.0021 FIRE: 42 15:53:47 -1072.013852* 0.0021 FIRE: 43 15:53:47 -1072.013852* 0.0021 FIRE: 44 15:53:47 -1072.013853* 0.0020 FIRE: 45 15:53:47 -1072.013853* 0.0019 FIRE: 46 15:53:47 -1072.013853* 0.0018 FIRE: 47 15:53:47 -1072.013853* 0.0016 FIRE: 48 15:53:47 -1072.013854* 0.0014 FIRE: 49 15:53:47 -1072.013854* 0.0012 FIRE: 50 15:53:47 -1072.013854* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.226222 Iterations: 180 Function evaluations: 384 Current VFE: -6.22622204136087 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 3038.4380815221753 Current Relaxation Volume: -114.23464850099572 Current Cell: [[1.44838312e+01 0.00000000e+00 0.00000000e+00] [3.32948967e-05 1.44838318e+01 0.00000000e+00] [2.99472995e-05 2.05667688e-05 1.44838315e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:48 -1072.019422* 0.0117 FIRE: 1 15:53:48 -1072.019552* 0.0095 FIRE: 2 15:53:48 -1072.019742* 0.0067 FIRE: 3 15:53:48 -1072.019906* 0.0050 FIRE: 4 15:53:48 -1072.019996* 0.0056 FIRE: 5 15:53:48 -1072.020022* 0.0066 FIRE: 6 15:53:48 -1072.020028* 0.0063 FIRE: 7 15:53:48 -1072.020039* 0.0056 FIRE: 8 15:53:48 -1072.020054* 0.0047 FIRE: 9 15:53:48 -1072.020068* 0.0036 FIRE: 10 15:53:48 -1072.020080* 0.0023 FIRE: 11 15:53:48 -1072.020089* 0.0021 FIRE: 12 15:53:48 -1072.020093* 0.0028 FIRE: 13 15:53:48 -1072.020095* 0.0032 FIRE: 14 15:53:48 -1072.020095* 0.0032 FIRE: 15 15:53:48 -1072.020095* 0.0031 FIRE: 16 15:53:48 -1072.020096* 0.0029 FIRE: 17 15:53:48 -1072.020097* 0.0028 FIRE: 18 15:53:48 -1072.020099* 0.0026 FIRE: 19 15:53:48 -1072.020100* 0.0023 FIRE: 20 15:53:48 -1072.020101* 0.0021 FIRE: 21 15:53:48 -1072.020103* 0.0019 FIRE: 22 15:53:48 -1072.020105* 0.0018 FIRE: 23 15:53:48 -1072.020106* 0.0017 FIRE: 24 15:53:48 -1072.020108* 0.0017 FIRE: 25 15:53:48 -1072.020110* 0.0016 FIRE: 26 15:53:48 -1072.020112* 0.0015 FIRE: 27 15:53:48 -1072.020114* 0.0014 FIRE: 28 15:53:48 -1072.020117* 0.0013 FIRE: 29 15:53:48 -1072.020120* 0.0012 FIRE: 30 15:53:48 -1072.020123* 0.0012 FIRE: 31 15:53:48 -1072.020126* 0.0011 FIRE: 32 15:53:48 -1072.020129* 0.0010 FIRE: 33 15:53:48 -1072.020131* 0.0011 FIRE: 34 15:53:48 -1072.020133* 0.0011 FIRE: 35 15:53:48 -1072.020134* 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.227026 Iterations: 171 Function evaluations: 373 Current VFE: -6.227026149706489 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 3039.111748349075 Current Relaxation Volume: -114.90831532789525 Current Cell: [[1.44849011e+01 0.00000000e+00 0.00000000e+00] [3.42099216e-05 1.44849020e+01 0.00000000e+00] [3.06127427e-05 2.06509321e-05 1.44849025e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:50 -1072.020226* 0.0018 FIRE: 1 15:53:50 -1072.020228* 0.0015 FIRE: 2 15:53:50 -1072.020232* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.227032 Iterations: 380 Function evaluations: 695 Current VFE: -6.2270324144449205 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 3039.136271414355 Current Relaxation Volume: -114.93283839317564 Current Cell: [[1.44849396e+01 0.00000000e+00 0.00000000e+00] [1.53740860e-04 1.44849409e+01 0.00000000e+00] [1.53648751e-04 1.82418122e-04 1.44849418e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:52 -1072.020232* 0.0011 FIRE: 1 15:53:52 -1072.020233* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.227033 Iterations: 203 Function evaluations: 408 Current VFE: -6.227033469308481 Energy of Supercell: -1070.0734936628903 Unrelaxed Cell Volume: 2924.2034330211795 Current Relaxed Cell Volume: 3039.141753430646 Current Relaxation Volume: -114.93832040946654 Current Cell: [[1.44849484e+01 0.00000000e+00 0.00000000e+00] [2.05932920e-04 1.44849499e+01 0.00000000e+00] [1.86728712e-04 1.32609074e-04 1.44849502e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:54 -1072.020233* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.227033 Iterations: 149 Function evaluations: 325 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:55 -1072.020233* 0.0010 FIRE: 1 15:53:55 -1072.020234* 0.0010 FIRE: 2 15:53:55 -1072.020235* 0.0009 FIRE: 3 15:53:55 -1072.020237* 0.0008 FIRE: 4 15:53:55 -1072.020238* 0.0008 FIRE: 5 15:53:55 -1072.020239* 0.0007 FIRE: 6 15:53:55 -1072.020239* 0.0007 FIRE: 7 15:53:55 -1072.020240* 0.0007 FIRE: 8 15:53:55 -1072.020240* 0.0007 FIRE: 9 15:53:55 -1072.020241* 0.0007 FIRE: 10 15:53:55 -1072.020243* 0.0007 FIRE: 11 15:53:55 -1072.020245* 0.0007 FIRE: 12 15:53:55 -1072.020248* 0.0007 FIRE: 13 15:53:55 -1072.020251* 0.0007 FIRE: 14 15:53:55 -1072.020255* 0.0009 FIRE: 15 15:53:55 -1072.020263* 0.0012 FIRE: 16 15:53:55 -1072.020276* 0.0014 FIRE: 17 15:53:55 -1072.020296* 0.0016 FIRE: 18 15:53:55 -1072.020331* 0.0018 FIRE: 19 15:53:55 -1072.020395* 0.0024 FIRE: 20 15:53:55 -1072.020511* 0.0082 Optimization terminated successfully. Current function value: -6.227340 Iterations: 497 Function evaluations: 899 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -6.227339626592311 Vacancy Formation Energy (unrelaxed): 1.9938780434083583 Unrelaxed Cell Volume: 2924.2034330211795 Relaxed Cell Volume: 3039.141753430646 Relaxation Volume: -114.93832040946654 Relaxed Cell Vector: [14.484972201390757, 0.0018246278935516872, 14.485009455051935, 0.0016455154642295443, 0.0011472012082420424, 14.485026925414152] Unrelaxed Cell Vector: [14.299994185566906, 0.0, 14.299994185566906, 0.0, 0.0, 14.299994185566906] Relaxed Cell: [[1.44849722e+01 0.00000000e+00 0.00000000e+00] [1.82462789e-03 1.44850095e+01 0.00000000e+00] [1.64551546e-03 1.14720121e-03 1.44850269e+01]] Unrelaxed Cell: [[14.29999419 0. 0. ] [ 0. 14.29999419 0. ] [ 0. 0. 14.29999419]] Supercell Size: 6 Unrelaxed Cell: [[17.15999302 0. 0. ] [ 0. 17.15999302 0. ] [ 0. 0. 17.15999302]] Unrelaxed Cell Vector: [17.15999302268029, 0.0, 17.15999302268029, 0.0, 0.0, 17.15999302268029] Unrelaxed Cell Energy: -1849.086997049638 Energy of Unrelaxed Cell With Vacancy: -1849.086997049638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:59 -1842.812825* 0.3478 FIRE: 1 15:53:59 -1842.828922* 0.3368 FIRE: 2 15:53:59 -1842.858499* 0.3181 FIRE: 3 15:53:59 -1842.897203* 0.2967 FIRE: 4 15:53:59 -1842.940543* 0.2761 FIRE: 5 15:53:59 -1842.985059* 0.2492 FIRE: 6 15:53:59 -1843.028848* 0.2150 FIRE: 7 15:53:59 -1843.071117* 0.1778 FIRE: 8 15:53:59 -1843.116395* 0.1583 FIRE: 9 15:53:59 -1843.169867* 0.1740 FIRE: 10 15:53:59 -1843.244362* 0.2031 FIRE: 11 15:53:59 -1843.358745* 0.2427 FIRE: 12 15:53:59 -1843.544348* 0.2903 FIRE: 13 15:53:59 -1843.788930* 0.2252 FIRE: 14 15:53:59 -1843.930381* 0.3935 FIRE: 15 15:53:59 -1843.953542* 0.3058 FIRE: 16 15:53:59 -1843.989129* 0.2249 FIRE: 17 15:53:59 -1844.024928* 0.1886 FIRE: 18 15:53:59 -1844.056469* 0.1533 FIRE: 19 15:53:59 -1844.088048* 0.2345 FIRE: 20 15:53:59 -1844.126413* 0.2741 FIRE: 21 15:53:59 -1844.174858* 0.2576 FIRE: 22 15:53:59 -1844.237036* 0.1665 FIRE: 23 15:53:59 -1844.304885* 0.1739 FIRE: 24 15:53:59 -1844.376288* 0.2252 FIRE: 25 15:53:59 -1844.479976* 0.2643 FIRE: 26 15:53:59 -1844.633992* 0.2503 FIRE: 27 15:53:59 -1844.799404* 0.1943 FIRE: 28 15:53:59 -1844.936461* 0.3229 FIRE: 29 15:53:59 -1845.046492* 0.2735 FIRE: 30 15:53:59 -1845.147737* 0.3788 FIRE: 31 15:53:59 -1845.354205* 0.3210 FIRE: 32 15:53:59 -1845.595745* 0.2650 FIRE: 33 15:53:59 -1845.810133* 0.2224 FIRE: 34 15:53:59 -1845.973698* 0.2294 FIRE: 35 15:53:59 -1846.073788* 0.4245 FIRE: 36 15:53:59 -1846.165450* 0.2788 FIRE: 37 15:53:59 -1846.251698* 0.2590 FIRE: 38 15:53:59 -1846.328040* 0.3524 FIRE: 39 15:53:59 -1846.497514* 0.2415 FIRE: 40 15:53:59 -1846.708759* 0.2407 FIRE: 41 15:53:59 -1846.959118* 0.2563 FIRE: 42 15:53:59 -1847.284503* 0.2903 FIRE: 43 15:53:59 -1847.649447* 0.2682 FIRE: 44 15:53:59 -1848.005269* 0.2754 FIRE: 45 15:53:59 -1848.341145* 0.3583 FIRE: 46 15:53:59 -1848.656482* 0.3819 FIRE: 47 15:53:59 -1848.960644* 0.2862 FIRE: 48 15:53:59 -1849.245872* 0.2758 FIRE: 49 15:53:59 -1849.510138* 0.2453 FIRE: 50 15:53:59 -1849.778060* 0.2633 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -6.665244 Iterations: 180 Function evaluations: 411 Current VFE: -6.665244182987863 Energy of Supercell: -1849.086997049638 Unrelaxed Cell Volume: 5053.023532260602 Current Relaxed Cell Volume: 5178.245445585411 Current Relaxation Volume: -125.22191332480907 Current Cell: [[1.73005898e+01 0.00000000e+00 0.00000000e+00] [5.87285764e-05 1.73005876e+01 0.00000000e+00] [1.33415605e-05 4.77579936e-06 1.73005881e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:01 -1851.471947* 0.2670 FIRE: 1 15:54:01 -1851.551490* 0.2646 FIRE: 2 15:54:01 -1851.698495* 0.2604 FIRE: 3 15:54:01 -1851.896871* 0.2550 FIRE: 4 15:54:01 -1852.135955* 0.2478 FIRE: 5 15:54:01 -1852.414856* 0.2654 FIRE: 6 15:54:01 -1852.741191* 0.3232 FIRE: 7 15:54:01 -1853.125256* 0.3815 FIRE: 8 15:54:01 -1853.598339* 0.4243 FIRE: 9 15:54:01 -1854.076215* 0.4241 FIRE: 10 15:54:01 -1854.536715* 0.3662 FIRE: 11 15:54:01 -1854.953291* 0.2468 FIRE: 12 15:54:01 -1855.306578* 0.1946 FIRE: 13 15:54:01 -1855.591752* 0.2019 FIRE: 14 15:54:01 -1855.837687* 0.3821 FIRE: 15 15:54:01 -1856.083246* 0.4312 FIRE: 16 15:54:01 -1856.333985* 0.3259 FIRE: 17 15:54:01 -1856.560125* 0.1485 FIRE: 18 15:54:01 -1856.737357* 0.1710 FIRE: 19 15:54:01 -1856.859780* 0.1873 FIRE: 20 15:54:01 -1856.924717* 0.1992 FIRE: 21 15:54:01 -1857.012927* 0.1508 FIRE: 22 15:54:01 -1857.095413* 0.1198 FIRE: 23 15:54:01 -1857.139362* 0.1491 FIRE: 24 15:54:01 -1857.162807* 0.1353 FIRE: 25 15:54:01 -1857.169410* 0.1204 FIRE: 26 15:54:01 -1857.180367* 0.0924 FIRE: 27 15:54:01 -1857.192215* 0.0553 FIRE: 28 15:54:01 -1857.201806* 0.0409 FIRE: 29 15:54:01 -1857.207617* 0.0483 FIRE: 30 15:54:01 -1857.210273* 0.0573 FIRE: 31 15:54:01 -1857.211767* 0.0724 FIRE: 32 15:54:01 -1857.214367* 0.0716 FIRE: 33 15:54:01 -1857.219498* 0.0535 FIRE: 34 15:54:01 -1857.226878* 0.0397 FIRE: 35 15:54:01 -1857.234250* 0.0346 FIRE: 36 15:54:01 -1857.239449* 0.0451 FIRE: 37 15:54:01 -1857.242287* 0.0431 FIRE: 38 15:54:01 -1857.242873* 0.0396 FIRE: 39 15:54:01 -1857.243883* 0.0330 FIRE: 40 15:54:01 -1857.245050* 0.0238 FIRE: 41 15:54:01 -1857.246095* 0.0174 FIRE: 42 15:54:01 -1857.246827* 0.0165 FIRE: 43 15:54:01 -1857.247220* 0.0164 FIRE: 44 15:54:02 -1857.247417* 0.0155 FIRE: 45 15:54:02 -1857.247644* 0.0179 FIRE: 46 15:54:02 -1857.248089* 0.0179 FIRE: 47 15:54:02 -1857.248839* 0.0141 FIRE: 48 15:54:02 -1857.249764* 0.0100 FIRE: 49 15:54:02 -1857.250542* 0.0106 FIRE: 50 15:54:02 -1857.250962* 0.0110 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.735093 Iterations: 199 Function evaluations: 414 Current VFE: -12.735093357279993 Energy of Supercell: -1849.086997049638 Unrelaxed Cell Volume: 5053.023532260602 Current Relaxed Cell Volume: 5227.187962144089 Current Relaxation Volume: -174.16442988348717 Current Cell: [[1.73549248e+01 0.00000000e+00 0.00000000e+00] [5.83263749e-05 1.73549230e+01 0.00000000e+00] [1.35348250e-05 4.84497881e-06 1.73549229e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:04 -1857.541796* 0.0822 FIRE: 1 15:54:04 -1857.548284* 0.0661 FIRE: 2 15:54:04 -1857.557380* 0.0481 FIRE: 3 15:54:04 -1857.564445* 0.0319 FIRE: 4 15:54:04 -1857.567643* 0.0435 FIRE: 5 15:54:04 -1857.568435* 0.0405 FIRE: 6 15:54:04 -1857.568843* 0.0379 FIRE: 7 15:54:04 -1857.569576* 0.0329 FIRE: 8 15:54:04 -1857.570486* 0.0276 FIRE: 9 15:54:04 -1857.571394* 0.0225 FIRE: 10 15:54:04 -1857.572140* 0.0165 FIRE: 11 15:54:04 -1857.572619* 0.0117 FIRE: 12 15:54:04 -1857.572826* 0.0163 FIRE: 13 15:54:04 -1857.572859* 0.0206 FIRE: 14 15:54:04 -1857.572877* 0.0202 FIRE: 15 15:54:04 -1857.572914* 0.0195 FIRE: 16 15:54:04 -1857.572966* 0.0185 FIRE: 17 15:54:04 -1857.573031* 0.0171 FIRE: 18 15:54:04 -1857.573105* 0.0154 FIRE: 19 15:54:04 -1857.573184* 0.0135 FIRE: 20 15:54:04 -1857.573264* 0.0114 FIRE: 21 15:54:04 -1857.573350* 0.0090 FIRE: 22 15:54:04 -1857.573437* 0.0076 FIRE: 23 15:54:04 -1857.573520* 0.0071 FIRE: 24 15:54:04 -1857.573596* 0.0071 FIRE: 25 15:54:04 -1857.573666* 0.0072 FIRE: 26 15:54:04 -1857.573737* 0.0087 FIRE: 27 15:54:04 -1857.573818* 0.0091 FIRE: 28 15:54:04 -1857.573919* 0.0081 FIRE: 29 15:54:04 -1857.574039* 0.0055 FIRE: 30 15:54:04 -1857.574162* 0.0038 FIRE: 31 15:54:04 -1857.574257* 0.0037 FIRE: 32 15:54:04 -1857.574303* 0.0070 FIRE: 33 15:54:04 -1857.574315* 0.0079 FIRE: 34 15:54:04 -1857.574320* 0.0075 FIRE: 35 15:54:04 -1857.574330* 0.0068 FIRE: 36 15:54:04 -1857.574343* 0.0057 FIRE: 37 15:54:04 -1857.574356* 0.0045 FIRE: 38 15:54:04 -1857.574368* 0.0031 FIRE: 39 15:54:04 -1857.574377* 0.0025 FIRE: 40 15:54:04 -1857.574384* 0.0031 FIRE: 41 15:54:04 -1857.574388* 0.0040 FIRE: 42 15:54:04 -1857.574392* 0.0044 FIRE: 43 15:54:04 -1857.574399* 0.0043 FIRE: 44 15:54:04 -1857.574409* 0.0036 FIRE: 45 15:54:04 -1857.574422* 0.0022 FIRE: 46 15:54:04 -1857.574433* 0.0014 FIRE: 47 15:54:04 -1857.574440* 0.0025 FIRE: 48 15:54:04 -1857.574443* 0.0027 FIRE: 49 15:54:04 -1857.574448* 0.0019 FIRE: 50 15:54:04 -1857.574457* 0.0015 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.770961 Iterations: 194 Function evaluations: 420 Current VFE: -12.77096093559112 Energy of Supercell: -1849.086997049638 Unrelaxed Cell Volume: 5053.023532260602 Current Relaxed Cell Volume: 5232.380125211117 Current Relaxation Volume: -179.35659295051482 Current Cell: [[1.73606692e+01 0.00000000e+00 0.00000000e+00] [5.67694780e-05 1.73606675e+01 0.00000000e+00] [1.39233342e-05 4.95145418e-06 1.73606670e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:07 -1857.577664* 0.0092 FIRE: 1 15:54:07 -1857.577753* 0.0074 FIRE: 2 15:54:07 -1857.577876* 0.0051 FIRE: 3 15:54:07 -1857.577968* 0.0035 FIRE: 4 15:54:07 -1857.578006* 0.0048 FIRE: 5 15:54:07 -1857.578015* 0.0046 FIRE: 6 15:54:07 -1857.578021* 0.0043 FIRE: 7 15:54:07 -1857.578032* 0.0038 FIRE: 8 15:54:07 -1857.578045* 0.0031 FIRE: 9 15:54:07 -1857.578059* 0.0023 FIRE: 10 15:54:07 -1857.578070* 0.0017 FIRE: 11 15:54:07 -1857.578077* 0.0014 FIRE: 12 15:54:07 -1857.578080* 0.0018 FIRE: 13 15:54:07 -1857.578080* 0.0023 FIRE: 14 15:54:07 -1857.578080* 0.0023 FIRE: 15 15:54:07 -1857.578081* 0.0022 FIRE: 16 15:54:07 -1857.578081* 0.0021 FIRE: 17 15:54:07 -1857.578082* 0.0020 FIRE: 18 15:54:07 -1857.578083* 0.0018 FIRE: 19 15:54:07 -1857.578084* 0.0016 FIRE: 20 15:54:07 -1857.578086* 0.0014 FIRE: 21 15:54:07 -1857.578087* 0.0011 FIRE: 22 15:54:07 -1857.578088* 0.0010 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.771424 Iterations: 164 Function evaluations: 363 Current VFE: -12.77142371416221 Energy of Supercell: -1849.086997049638 Unrelaxed Cell Volume: 5053.023532260602 Current Relaxed Cell Volume: 5232.950595259305 Current Relaxation Volume: -179.92706299870315 Current Cell: [[1.73612998e+01 0.00000000e+00 0.00000000e+00] [5.62111985e-05 1.73612983e+01 0.00000000e+00] [1.39790930e-05 5.08633823e-06 1.73612982e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:09 -1857.578127* 0.0018 FIRE: 1 15:54:09 -1857.578130* 0.0015 FIRE: 2 15:54:09 -1857.578134* 0.0011 FIRE: 3 15:54:09 -1857.578138* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.771435 Iterations: 228 Function evaluations: 457 Current VFE: -12.771435136183982 Energy of Supercell: -1849.086997049638 Unrelaxed Cell Volume: 5053.023532260602 Current Relaxed Cell Volume: 5233.007898590154 Current Relaxation Volume: -179.98436632955145 Current Cell: [[1.73613630e+01 0.00000000e+00 0.00000000e+00] [2.70513068e-05 1.73613616e+01 0.00000000e+00] [1.67817056e-05 5.89410032e-06 1.73613619e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:12 -1857.578138* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.771435 Iterations: 153 Function evaluations: 338 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:14 -1857.578138* 0.0009 FIRE: 1 15:54:14 -1857.578139* 0.0009 FIRE: 2 15:54:14 -1857.578141* 0.0008 FIRE: 3 15:54:14 -1857.578143* 0.0007 FIRE: 4 15:54:14 -1857.578146* 0.0006 FIRE: 5 15:54:14 -1857.578148* 0.0005 FIRE: 6 15:54:14 -1857.578150* 0.0004 FIRE: 7 15:54:14 -1857.578152* 0.0004 FIRE: 8 15:54:14 -1857.578153* 0.0003 FIRE: 9 15:54:14 -1857.578153* 0.0002 FIRE: 10 15:54:14 -1857.578153* 0.0002 FIRE: 11 15:54:14 -1857.578153* 0.0002 FIRE: 12 15:54:14 -1857.578153* 0.0002 FIRE: 13 15:54:14 -1857.578153* 0.0002 FIRE: 14 15:54:14 -1857.578153* 0.0002 FIRE: 15 15:54:14 -1857.578153* 0.0001 FIRE: 16 15:54:14 -1857.578153* 0.0001 FIRE: 17 15:54:14 -1857.578153* 0.0001 FIRE: 18 15:54:14 -1857.578154* 0.0001 FIRE: 19 15:54:14 -1857.578154* 0.0001 FIRE: 20 15:54:14 -1857.578154* 0.0001 Optimization terminated successfully. Current function value: -12.771451 Iterations: 214 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -12.771451146836398 Vacancy Formation Energy (unrelaxed): 1.9938780434067667 Unrelaxed Cell Volume: 5053.023532260602 Relaxed Cell Volume: 5233.007898590154 Relaxation Volume: -179.98436632955145 Relaxed Cell Vector: [17.361443178393593, 2.6763336198809665e-05, 17.361443206389637, 1.7003257122939293e-05, 6.027933677314e-06, 17.361441919840075] Unrelaxed Cell Vector: [17.15999302268029, 0.0, 17.15999302268029, 0.0, 0.0, 17.15999302268029] Relaxed Cell: [[1.73614432e+01 0.00000000e+00 0.00000000e+00] [2.67633362e-05 1.73614432e+01 0.00000000e+00] [1.70032571e-05 6.02793368e-06 1.73614419e+01]] Unrelaxed Cell: [[17.15999302 0. 0. ] [ 0. 17.15999302 0. ] [ 0. 0. 17.15999302]] Supercell Size: 7 Unrelaxed Cell: [[20.01999186 0. 0. ] [ 0. 20.01999186 0. ] [ 0. 0. 20.01999186]] Unrelaxed Cell Vector: [20.01999185979367, 0.0, 20.01999185979367, 0.0, 0.0, 20.01999185979367] Unrelaxed Cell Energy: -2936.2816666109907 Energy of Unrelaxed Cell With Vacancy: -2936.2816666109907 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -2930.007495* 0.3478 FIRE: 1 15:54:17 -2930.023591* 0.3368 FIRE: 2 15:54:17 -2930.053168* 0.3181 FIRE: 3 15:54:17 -2930.091872* 0.2967 FIRE: 4 15:54:17 -2930.135212* 0.2761 FIRE: 5 15:54:17 -2930.179729* 0.2492 FIRE: 6 15:54:17 -2930.223518* 0.2150 FIRE: 7 15:54:17 -2930.265787* 0.1778 FIRE: 8 15:54:17 -2930.311066* 0.1583 FIRE: 9 15:54:17 -2930.364535* 0.1740 FIRE: 10 15:54:17 -2930.439019* 0.2031 FIRE: 11 15:54:17 -2930.553378* 0.2427 FIRE: 12 15:54:17 -2930.738984* 0.2903 FIRE: 13 15:54:17 -2930.983739* 0.2253 FIRE: 14 15:54:17 -2931.125726* 0.3933 FIRE: 15 15:54:17 -2931.148999* 0.3056 FIRE: 16 15:54:17 -2931.184833* 0.2253 FIRE: 17 15:54:17 -2931.221055* 0.1890 FIRE: 18 15:54:17 -2931.253248* 0.1538 FIRE: 19 15:54:17 -2931.285773* 0.2345 FIRE: 20 15:54:17 -2931.325484* 0.2742 FIRE: 21 15:54:17 -2931.375855* 0.2579 FIRE: 22 15:54:17 -2931.441190* 0.1672 FIRE: 23 15:54:17 -2931.514496* 0.1780 FIRE: 24 15:54:17 -2931.595443* 0.2315 FIRE: 25 15:54:17 -2931.715073* 0.2663 FIRE: 26 15:54:17 -2931.895615* 0.2601 FIRE: 27 15:54:17 -2932.090751* 0.2112 FIRE: 28 15:54:17 -2932.267331* 0.3058 FIRE: 29 15:54:17 -2932.430516* 0.3177 FIRE: 30 15:54:17 -2932.601986* 0.3736 FIRE: 31 15:54:17 -2932.845330* 0.3860 FIRE: 32 15:54:17 -2933.144543* 0.3346 FIRE: 33 15:54:17 -2933.413353* 0.2796 FIRE: 34 15:54:17 -2933.648221* 0.3050 FIRE: 35 15:54:17 -2933.824828* 0.3385 FIRE: 36 15:54:17 -2933.983666* 0.4251 FIRE: 37 15:54:17 -2934.201335* 0.3611 FIRE: 38 15:54:17 -2934.445941* 0.3449 FIRE: 39 15:54:17 -2934.718962* 0.2967 FIRE: 40 15:54:17 -2935.016122* 0.2951 FIRE: 41 15:54:17 -2935.315079* 0.2377 FIRE: 42 15:54:17 -2935.574825* 0.2193 FIRE: 43 15:54:17 -2935.825629* 0.2047 FIRE: 44 15:54:17 -2936.080563* 0.2005 FIRE: 45 15:54:17 -2936.336291* 0.2090 FIRE: 46 15:54:17 -2936.611090* 0.2269 FIRE: 47 15:54:17 -2936.921225* 0.2435 FIRE: 48 15:54:17 -2937.261943* 0.2478 FIRE: 49 15:54:17 -2937.633486* 0.3027 FIRE: 50 15:54:17 -2938.058426* 0.3677 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.592732 Iterations: 199 Function evaluations: 437 Current VFE: -7.592731742604883 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8177.854663373999 Current Relaxation Volume: -153.84044316387462 Current Cell: [[ 2.01471268e+01 0.00000000e+00 0.00000000e+00] [ 5.74984028e-05 2.01471271e+01 0.00000000e+00] [-1.32724963e-05 4.28289981e-05 2.01471278e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:21 -2939.594104* 0.3874 FIRE: 1 15:54:21 -2939.694168* 0.3917 FIRE: 2 15:54:21 -2939.892145* 0.3987 FIRE: 3 15:54:21 -2940.187719* 0.4032 FIRE: 4 15:54:21 -2940.584167* 0.4147 FIRE: 5 15:54:21 -2941.084093* 0.4671 FIRE: 6 15:54:21 -2941.684518* 0.5301 FIRE: 7 15:54:21 -2942.316941* 0.5853 FIRE: 8 15:54:21 -2942.945839* 0.6113 FIRE: 9 15:54:21 -2943.575556* 0.5946 FIRE: 10 15:54:21 -2944.208288* 0.5327 FIRE: 11 15:54:21 -2944.841905* 0.4362 FIRE: 12 15:54:21 -2945.474819* 0.3241 FIRE: 13 15:54:21 -2946.109191* 0.2406 FIRE: 14 15:54:21 -2946.753780* 0.2439 FIRE: 15 15:54:21 -2947.415758* 0.3301 FIRE: 16 15:54:21 -2948.096290* 0.4026 FIRE: 17 15:54:21 -2948.787935* 0.4618 FIRE: 18 15:54:21 -2949.478990* 0.5095 FIRE: 19 15:54:21 -2950.161337* 0.5473 FIRE: 20 15:54:21 -2950.832715* 0.5605 FIRE: 21 15:54:21 -2951.492052* 0.5373 FIRE: 22 15:54:21 -2952.133835* 0.4729 FIRE: 23 15:54:21 -2952.745320* 0.3669 FIRE: 24 15:54:21 -2953.314164* 0.2976 FIRE: 25 15:54:21 -2953.837138* 0.3083 FIRE: 26 15:54:21 -2954.318426* 0.2943 FIRE: 27 15:54:21 -2954.762043* 0.2492 FIRE: 28 15:54:21 -2955.171046* 0.2774 FIRE: 29 15:54:21 -2955.545778* 0.2873 FIRE: 30 15:54:21 -2955.887292* 0.2284 FIRE: 31 15:54:21 -2956.199164* 0.2186 FIRE: 32 15:54:21 -2956.482989* 0.1990 FIRE: 33 15:54:21 -2956.735898* 0.1700 FIRE: 34 15:54:21 -2956.952835* 0.1842 FIRE: 35 15:54:21 -2957.128657* 0.2034 FIRE: 36 15:54:21 -2957.259108* 0.2093 FIRE: 37 15:54:21 -2957.342496* 0.1921 FIRE: 38 15:54:21 -2957.380046* 0.1436 FIRE: 39 15:54:21 -2957.578910* 0.1199 FIRE: 40 15:54:21 -2957.683323* 0.1394 FIRE: 41 15:54:21 -2957.748398* 0.1799 FIRE: 42 15:54:21 -2957.744266* 0.3842 FIRE: 43 15:54:21 -2957.783645* 0.1001 FIRE: 44 15:54:21 -2957.776640* 0.2438 FIRE: 45 15:54:21 -2957.781753* 0.1968 FIRE: 46 15:54:21 -2957.788666* 0.1115 FIRE: 47 15:54:21 -2957.793056* 0.0204 FIRE: 48 15:54:21 -2957.792943* 0.0953 FIRE: 49 15:54:21 -2957.793133* 0.0910 FIRE: 50 15:54:21 -2957.793489* 0.0827 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.375291 Iterations: 198 Function evaluations: 419 Current VFE: -26.3752905032984 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8263.377267471658 Current Relaxation Volume: -239.36304726153412 Current Cell: [[ 2.02171146e+01 0.00000000e+00 0.00000000e+00] [ 5.69053843e-05 2.02171160e+01 0.00000000e+00] [-1.34412325e-05 4.36507017e-05 2.02171160e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:25 -2958.376663* 0.1121 FIRE: 1 15:54:25 -2958.388684* 0.0929 FIRE: 2 15:54:25 -2958.404674* 0.0590 FIRE: 3 15:54:25 -2958.416909* 0.0950 FIRE: 4 15:54:25 -2958.424332* 0.1022 FIRE: 5 15:54:25 -2958.428760* 0.0594 FIRE: 6 15:54:25 -2958.430384* 0.0498 FIRE: 7 15:54:25 -2958.430946* 0.0463 FIRE: 8 15:54:25 -2958.431955* 0.0395 FIRE: 9 15:54:25 -2958.433213* 0.0302 FIRE: 10 15:54:25 -2958.434485* 0.0219 FIRE: 11 15:54:25 -2958.435559* 0.0255 FIRE: 12 15:54:25 -2958.436294* 0.0317 FIRE: 13 15:54:25 -2958.436664* 0.0320 FIRE: 14 15:54:25 -2958.436742* 0.0250 FIRE: 15 15:54:25 -2958.436760* 0.0244 FIRE: 16 15:54:25 -2958.436794* 0.0232 FIRE: 17 15:54:25 -2958.436842* 0.0214 FIRE: 18 15:54:25 -2958.436901* 0.0192 FIRE: 19 15:54:25 -2958.436967* 0.0165 FIRE: 20 15:54:25 -2958.437036* 0.0136 FIRE: 21 15:54:25 -2958.437104* 0.0112 FIRE: 22 15:54:25 -2958.437173* 0.0091 FIRE: 23 15:54:25 -2958.437240* 0.0067 FIRE: 24 15:54:25 -2958.437300* 0.0065 FIRE: 25 15:54:25 -2958.437350* 0.0076 FIRE: 26 15:54:25 -2958.437392* 0.0085 FIRE: 27 15:54:25 -2958.437433* 0.0085 FIRE: 28 15:54:25 -2958.437482* 0.0082 FIRE: 29 15:54:25 -2958.437542* 0.0073 FIRE: 30 15:54:25 -2958.437616* 0.0078 FIRE: 31 15:54:25 -2958.437695* 0.0099 FIRE: 32 15:54:25 -2958.437762* 0.0090 FIRE: 33 15:54:25 -2958.437801* 0.0050 FIRE: 34 15:54:25 -2958.437815* 0.0066 FIRE: 35 15:54:25 -2958.437820* 0.0063 FIRE: 36 15:54:25 -2958.437830* 0.0058 FIRE: 37 15:54:25 -2958.437843* 0.0049 FIRE: 38 15:54:25 -2958.437856* 0.0039 FIRE: 39 15:54:25 -2958.437868* 0.0030 FIRE: 40 15:54:25 -2958.437878* 0.0034 FIRE: 41 15:54:25 -2958.437886* 0.0037 FIRE: 42 15:54:25 -2958.437895* 0.0039 FIRE: 43 15:54:25 -2958.437904* 0.0039 FIRE: 44 15:54:25 -2958.437918* 0.0039 FIRE: 45 15:54:25 -2958.437936* 0.0041 FIRE: 46 15:54:25 -2958.437960* 0.0046 FIRE: 47 15:54:25 -2958.437988* 0.0052 FIRE: 48 15:54:25 -2958.438022* 0.0062 FIRE: 49 15:54:25 -2958.438068* 0.0077 FIRE: 50 15:54:25 -2958.438141* 0.0094 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.442523 Iterations: 191 Function evaluations: 408 Current VFE: -26.442522687487326 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8271.970053664854 Current Relaxation Volume: -247.95583345473005 Current Cell: [[ 2.02241200e+01 0.00000000e+00 0.00000000e+00] [ 5.80832574e-05 2.02241247e+01 0.00000000e+00] [-1.35561878e-05 4.43859098e-05 2.02241178e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:28 -2958.443895* 0.0117 FIRE: 1 15:54:28 -2958.444035* 0.0094 FIRE: 2 15:54:28 -2958.444238* 0.0104 FIRE: 3 15:54:28 -2958.444421* 0.0118 FIRE: 4 15:54:28 -2958.444567* 0.0132 FIRE: 5 15:54:28 -2958.444719* 0.0144 FIRE: 6 15:54:28 -2958.444917* 0.0163 FIRE: 7 15:54:28 -2958.445173* 0.0189 FIRE: 8 15:54:28 -2958.445542* 0.0227 FIRE: 9 15:54:28 -2958.446131* 0.0279 FIRE: 10 15:54:28 -2958.447175* 0.0351 FIRE: 11 15:54:28 -2958.449096* 0.0454 FIRE: 12 15:54:28 -2958.452759* 0.0609 FIRE: 13 15:54:28 -2958.460154* 0.0820 FIRE: 14 15:54:28 -2958.475763* 0.1095 FIRE: 15 15:54:28 -2958.509826* 0.1568 FIRE: 16 15:54:28 -2958.585495* 0.2291 FIRE: 17 15:54:28 -2958.744911* 0.2420 FIRE: 18 15:54:28 -2958.941566* 0.2288 FIRE: 19 15:54:28 -2959.102609* 0.1972 FIRE: 20 15:54:28 -2959.201585* 0.1349 FIRE: 21 15:54:28 -2959.238694* 0.1896 FIRE: 22 15:54:28 -2959.266955* 0.1481 FIRE: 23 15:54:28 -2959.306401* 0.1047 FIRE: 24 15:54:28 -2959.341816* 0.0968 FIRE: 25 15:54:28 -2959.371721* 0.0999 FIRE: 26 15:54:28 -2959.407937* 0.1198 FIRE: 27 15:54:28 -2959.464834* 0.1677 FIRE: 28 15:54:28 -2959.552510* 0.1698 FIRE: 29 15:54:28 -2959.693642* 0.2594 FIRE: 30 15:54:28 -2959.889140* 0.3271 FIRE: 31 15:54:28 -2960.117383* 0.3126 FIRE: 32 15:54:28 -2960.348525* 0.3125 FIRE: 33 15:54:28 -2960.550986* 0.3011 FIRE: 34 15:54:28 -2960.726909* 0.3146 FIRE: 35 15:54:28 -2960.892172* 0.3075 FIRE: 36 15:54:28 -2961.052305* 0.2616 FIRE: 37 15:54:28 -2961.195929* 0.2228 FIRE: 38 15:54:28 -2961.319646* 0.2843 FIRE: 39 15:54:28 -2961.446231* 0.3487 FIRE: 40 15:54:28 -2961.606028* 0.3837 FIRE: 41 15:54:28 -2961.800873* 0.3400 FIRE: 42 15:54:28 -2961.997446* 0.2004 FIRE: 43 15:54:28 -2962.153485* 0.1578 FIRE: 44 15:54:28 -2962.245817* 0.3921 FIRE: 45 15:54:28 -2962.291426* 0.3945 FIRE: 46 15:54:28 -2962.401106* 0.3373 FIRE: 47 15:54:28 -2962.443126* 0.2629 FIRE: 48 15:54:28 -2962.454950* 0.1184 FIRE: 49 15:54:28 -2962.467244* 0.1112 FIRE: 50 15:54:28 -2962.480060* 0.2120 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.498076 Iterations: 494 Function evaluations: 872 Current VFE: -30.498076442919682 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8259.549433891969 Current Relaxation Volume: -235.53521368184465 Current Cell: [[ 2.02219718e+01 0.00000000e+00 0.00000000e+00] [-1.04882838e-02 2.01942146e+01 0.00000000e+00] [-9.43342072e-04 3.15141167e-03 2.02258084e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:36 -2962.499449* 0.2111 FIRE: 1 15:54:36 -2962.506326* 0.1339 FIRE: 2 15:54:36 -2962.515604* 0.1092 FIRE: 3 15:54:36 -2962.525124* 0.1241 FIRE: 4 15:54:36 -2962.537907* 0.1427 FIRE: 5 15:54:36 -2962.556182* 0.1201 FIRE: 6 15:54:36 -2962.577944* 0.1288 FIRE: 7 15:54:36 -2962.601576* 0.1402 FIRE: 8 15:54:36 -2962.632303* 0.1536 FIRE: 9 15:54:36 -2962.673005* 0.1663 FIRE: 10 15:54:36 -2962.723301* 0.1749 FIRE: 11 15:54:36 -2962.786377* 0.1737 FIRE: 12 15:54:36 -2962.861672* 0.1485 FIRE: 13 15:54:36 -2962.945844* 0.1673 FIRE: 14 15:54:36 -2963.030615* 0.1427 FIRE: 15 15:54:36 -2963.103774* 0.1926 FIRE: 16 15:54:36 -2963.167904* 0.2495 FIRE: 17 15:54:36 -2963.244514* 0.2210 FIRE: 18 15:54:36 -2963.330201* 0.1811 FIRE: 19 15:54:36 -2963.410240* 0.1408 FIRE: 20 15:54:36 -2963.464467* 0.1323 FIRE: 21 15:54:36 -2963.494113* 0.1845 FIRE: 22 15:54:36 -2963.526125* 0.1191 FIRE: 23 15:54:36 -2963.567488* 0.1017 FIRE: 24 15:54:36 -2963.602803* 0.0929 FIRE: 25 15:54:36 -2963.629374* 0.0869 FIRE: 26 15:54:36 -2963.651460* 0.0960 FIRE: 27 15:54:36 -2963.674741* 0.1079 FIRE: 28 15:54:36 -2963.700749* 0.1090 FIRE: 29 15:54:36 -2963.728035* 0.0843 FIRE: 30 15:54:36 -2963.748459* 0.0816 FIRE: 31 15:54:36 -2963.754239* 0.1296 FIRE: 32 15:54:36 -2963.759383* 0.1036 FIRE: 33 15:54:36 -2963.766121* 0.0960 FIRE: 34 15:54:36 -2963.773874* 0.0973 FIRE: 35 15:54:36 -2963.781460* 0.0428 FIRE: 36 15:54:36 -2963.786860* 0.0946 FIRE: 37 15:54:36 -2963.791267* 0.0523 FIRE: 38 15:54:36 -2963.794485* 0.0705 FIRE: 39 15:54:36 -2963.797702* 0.0568 FIRE: 40 15:54:36 -2963.801470* 0.0661 FIRE: 41 15:54:36 -2963.806214* 0.0540 FIRE: 42 15:54:36 -2963.811587* 0.0867 FIRE: 43 15:54:36 -2963.818212* 0.0801 FIRE: 44 15:54:36 -2963.826540* 0.0521 FIRE: 45 15:54:36 -2963.837013* 0.0470 FIRE: 46 15:54:36 -2963.848820* 0.0759 FIRE: 47 15:54:36 -2963.855241* 0.2686 FIRE: 48 15:54:36 -2963.862581* 0.0538 FIRE: 49 15:54:36 -2963.862939* 0.0527 FIRE: 50 15:54:36 -2963.863531* 0.0530 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -31.894188 Iterations: 711 Function evaluations: 1195 Current VFE: -31.89418819499633 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8250.681499674916 Current Relaxation Volume: -226.66727946479205 Current Cell: [[2.02331754e+01 0.00000000e+00 0.00000000e+00] [9.09646710e-03 2.01648233e+01 0.00000000e+00] [3.84460465e-02 1.74589565e-02 2.02223375e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:45 -2963.895561* 0.0517 FIRE: 1 15:54:45 -2963.897919* 0.0518 FIRE: 2 15:54:45 -2963.901168* 0.0521 FIRE: 3 15:54:45 -2963.903943* 0.0528 FIRE: 4 15:54:45 -2963.906268* 0.0538 FIRE: 5 15:54:45 -2963.908843* 0.0551 FIRE: 6 15:54:45 -2963.911766* 0.0563 FIRE: 7 15:54:45 -2963.914676* 0.0572 FIRE: 8 15:54:45 -2963.917774* 0.0571 FIRE: 9 15:54:45 -2963.921363* 0.0552 FIRE: 10 15:54:45 -2963.925747* 0.0501 FIRE: 11 15:54:45 -2963.930872* 0.0403 FIRE: 12 15:54:45 -2963.936527* 0.0329 FIRE: 13 15:54:45 -2963.942514* 0.0359 FIRE: 14 15:54:45 -2963.948511* 0.0300 FIRE: 15 15:54:45 -2963.954264* 0.0432 FIRE: 16 15:54:45 -2963.958955* 0.0479 FIRE: 17 15:54:45 -2963.961338* 0.0376 FIRE: 18 15:54:45 -2963.962176* 0.0364 FIRE: 19 15:54:45 -2963.962943* 0.0339 FIRE: 20 15:54:45 -2963.963643* 0.0301 FIRE: 21 15:54:45 -2963.964571* 0.0250 FIRE: 22 15:54:45 -2963.965375* 0.0191 FIRE: 23 15:54:45 -2963.966010* 0.0182 FIRE: 24 15:54:45 -2963.966570* 0.0156 FIRE: 25 15:54:45 -2963.967083* 0.0170 FIRE: 26 15:54:45 -2963.967673* 0.0178 FIRE: 27 15:54:45 -2963.968331* 0.0192 FIRE: 28 15:54:46 -2963.969279* 0.0231 FIRE: 29 15:54:46 -2963.970698* 0.0307 FIRE: 30 15:54:46 -2963.973059* 0.0406 FIRE: 31 15:54:46 -2963.977205* 0.0598 FIRE: 32 15:54:46 -2963.985171* 0.1001 FIRE: 33 15:54:46 -2964.000362* 0.1274 FIRE: 34 15:54:46 -2963.990414* 0.5178 FIRE: 35 15:54:46 -2964.030642* 0.2277 FIRE: 36 15:54:46 -2964.035747* 0.1447 FIRE: 37 15:54:46 -2964.040294* 0.0898 FIRE: 38 15:54:46 -2964.040883* 0.1181 FIRE: 39 15:54:46 -2964.041377* 0.1076 FIRE: 40 15:54:46 -2964.042256* 0.0901 FIRE: 41 15:54:46 -2964.043341* 0.0903 FIRE: 42 15:54:46 -2964.044454* 0.0906 FIRE: 43 15:54:46 -2964.045498* 0.0910 FIRE: 44 15:54:46 -2964.046504* 0.0915 FIRE: 45 15:54:46 -2964.047609* 0.0921 FIRE: 46 15:54:46 -2964.049128* 0.0929 FIRE: 47 15:54:46 -2964.051270* 0.0939 FIRE: 48 15:54:46 -2964.054127* 0.0953 FIRE: 49 15:54:46 -2964.057603* 0.0972 FIRE: 50 15:54:46 -2964.061605* 0.0998 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.062841 Iterations: 352 Function evaluations: 637 Current VFE: -32.06284148346231 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8248.218921877768 Current Relaxation Volume: -224.20470166764335 Current Cell: [[20.2323504 0. 0. ] [ 0.02189153 20.1609285 0. ] [ 0.04327071 0.02639645 20.22103179]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:51 -2964.064214* 0.1009 FIRE: 1 15:54:51 -2964.065511* 0.1015 FIRE: 2 15:54:51 -2964.067888* 0.1027 FIRE: 3 15:54:51 -2964.071249* 0.1049 FIRE: 4 15:54:51 -2964.075713* 0.1083 FIRE: 5 15:54:51 -2964.081354* 0.1133 FIRE: 6 15:54:51 -2964.088161* 0.1184 FIRE: 7 15:54:51 -2964.096174* 0.1218 FIRE: 8 15:54:51 -2964.106405* 0.1221 FIRE: 9 15:54:51 -2964.119017* 0.1158 FIRE: 10 15:54:51 -2964.133897* 0.0981 FIRE: 11 15:54:51 -2964.149818* 0.0729 FIRE: 12 15:54:51 -2964.164051* 0.0616 FIRE: 13 15:54:51 -2964.172749* 0.0537 FIRE: 14 15:54:51 -2964.173908* 0.0952 FIRE: 15 15:54:51 -2964.174677* 0.0897 FIRE: 16 15:54:51 -2964.175960* 0.0791 FIRE: 17 15:54:51 -2964.177510* 0.0644 FIRE: 18 15:54:51 -2964.179180* 0.0470 FIRE: 19 15:54:51 -2964.180737* 0.0284 FIRE: 20 15:54:51 -2964.181925* 0.0177 FIRE: 21 15:54:51 -2964.182740* 0.0183 FIRE: 22 15:54:51 -2964.183279* 0.0205 FIRE: 23 15:54:51 -2964.183493* 0.0307 FIRE: 24 15:54:51 -2964.183536* 0.0303 FIRE: 25 15:54:51 -2964.183612* 0.0294 FIRE: 26 15:54:51 -2964.183710* 0.0280 FIRE: 27 15:54:51 -2964.183819* 0.0262 FIRE: 28 15:54:51 -2964.183938* 0.0241 FIRE: 29 15:54:51 -2964.184069* 0.0216 FIRE: 30 15:54:51 -2964.184211* 0.0188 FIRE: 31 15:54:51 -2964.184368* 0.0156 FIRE: 32 15:54:51 -2964.184526* 0.0118 FIRE: 33 15:54:51 -2964.184679* 0.0102 FIRE: 34 15:54:51 -2964.184837* 0.0096 FIRE: 35 15:54:51 -2964.184996* 0.0097 FIRE: 36 15:54:51 -2964.185152* 0.0098 FIRE: 37 15:54:51 -2964.185334* 0.0095 FIRE: 38 15:54:51 -2964.185542* 0.0090 FIRE: 39 15:54:51 -2964.185770* 0.0079 FIRE: 40 15:54:51 -2964.186006* 0.0051 FIRE: 41 15:54:51 -2964.186212* 0.0036 FIRE: 42 15:54:51 -2964.186347* 0.0097 FIRE: 43 15:54:51 -2964.186404* 0.0117 FIRE: 44 15:54:51 -2964.186422* 0.0057 FIRE: 45 15:54:51 -2964.186435* 0.0051 FIRE: 46 15:54:51 -2964.186442* 0.0094 FIRE: 47 15:54:51 -2964.186457* 0.0085 FIRE: 48 15:54:51 -2964.186476* 0.0020 FIRE: 49 15:54:51 -2964.186482* 0.0056 FIRE: 50 15:54:51 -2964.186483* 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.186253 Iterations: 262 Function evaluations: 511 Current VFE: -32.1862528616125 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8247.102835115224 Current Relaxation Volume: -223.08861490509935 Current Cell: [[20.22996406 0. 0. ] [ 0.02553214 20.16616125 0. ] [ 0.03775807 0.03055946 20.21543371]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:55 -2964.187625* 0.0112 FIRE: 1 15:54:55 -2964.187698* 0.0080 FIRE: 2 15:54:55 -2964.187779* 0.0043 FIRE: 3 15:54:55 -2964.187818* 0.0067 FIRE: 4 15:54:55 -2964.187830* 0.0059 FIRE: 5 15:54:55 -2964.187837* 0.0055 FIRE: 6 15:54:55 -2964.187849* 0.0045 FIRE: 7 15:54:55 -2964.187863* 0.0034 FIRE: 8 15:54:55 -2964.187875* 0.0025 FIRE: 9 15:54:55 -2964.187884* 0.0022 FIRE: 10 15:54:55 -2964.187890* 0.0027 FIRE: 11 15:54:55 -2964.187894* 0.0029 FIRE: 12 15:54:55 -2964.187899* 0.0033 FIRE: 13 15:54:55 -2964.187906* 0.0033 FIRE: 14 15:54:55 -2964.187917* 0.0028 FIRE: 15 15:54:55 -2964.187930* 0.0019 FIRE: 16 15:54:55 -2964.187941* 0.0020 FIRE: 17 15:54:55 -2964.187948* 0.0021 FIRE: 18 15:54:55 -2964.187955* 0.0023 FIRE: 19 15:54:55 -2964.187962* 0.0023 FIRE: 20 15:54:55 -2964.187970* 0.0021 FIRE: 21 15:54:55 -2964.187976* 0.0021 FIRE: 22 15:54:55 -2964.187981* 0.0019 FIRE: 23 15:54:55 -2964.187988* 0.0018 FIRE: 24 15:54:55 -2964.187994* 0.0019 FIRE: 25 15:54:55 -2964.188000* 0.0021 FIRE: 26 15:54:55 -2964.188006* 0.0017 FIRE: 27 15:54:55 -2964.188008* 0.0011 FIRE: 28 15:54:55 -2964.188010* 0.0007 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.186745 Iterations: 205 Function evaluations: 427 Current VFE: -32.18674463897969 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8246.792997558978 Current Relaxation Volume: -222.7787773488535 Current Cell: [[20.22950432 0. 0. ] [ 0.02689055 20.16741401 0. ] [ 0.03596911 0.03251977 20.2138779 ]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:59 -2964.188117* 0.0032 FIRE: 1 15:54:59 -2964.188124* 0.0023 FIRE: 2 15:54:59 -2964.188133* 0.0012 FIRE: 3 15:54:59 -2964.188138* 0.0016 FIRE: 4 15:54:59 -2964.188139* 0.0020 FIRE: 5 15:54:59 -2964.188140* 0.0018 FIRE: 6 15:54:59 -2964.188141* 0.0016 FIRE: 7 15:54:59 -2964.188142* 0.0012 FIRE: 8 15:54:59 -2964.188144* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.186776 Iterations: 203 Function evaluations: 425 Current VFE: -32.18677586173408 Energy of Supercell: -2936.2816666109907 Unrelaxed Cell Volume: 8024.014220210124 Current Relaxed Cell Volume: 8246.73391405349 Current Relaxation Volume: -222.71969384336535 Current Cell: [[20.22946937 0. 0. ] [ 0.02717952 20.16761941 0. ] [ 0.03558291 0.03303461 20.21356214]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:02 -2964.188148* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -32.186776 Iterations: 227 Function evaluations: 428 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:06 -2964.188148* 0.0007 FIRE: 1 15:55:06 -2964.188149* 0.0007 FIRE: 2 15:55:06 -2964.188151* 0.0007 FIRE: 3 15:55:06 -2964.188152* 0.0007 FIRE: 4 15:55:06 -2964.188154* 0.0007 FIRE: 5 15:55:06 -2964.188156* 0.0007 FIRE: 6 15:55:06 -2964.188157* 0.0007 FIRE: 7 15:55:06 -2964.188158* 0.0007 FIRE: 8 15:55:06 -2964.188159* 0.0007 FIRE: 9 15:55:06 -2964.188160* 0.0007 FIRE: 10 15:55:06 -2964.188162* 0.0006 FIRE: 11 15:55:06 -2964.188163* 0.0006 FIRE: 12 15:55:06 -2964.188164* 0.0005 FIRE: 13 15:55:06 -2964.188166* 0.0004 FIRE: 14 15:55:06 -2964.188168* 0.0004 FIRE: 15 15:55:06 -2964.188169* 0.0005 FIRE: 16 15:55:06 -2964.188170* 0.0013 FIRE: 17 15:55:06 -2964.188170* 0.0035 FIRE: 18 15:55:06 -2964.188170* 0.0003 FIRE: 19 15:55:06 -2964.188170* 0.0030 FIRE: 20 15:55:06 -2964.188170* 0.0023 Optimization terminated successfully. Current function value: -32.186801 Iterations: 250 Function evaluations: 531 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -32.18680078761918 Vacancy Formation Energy (unrelaxed): 1.9938780434054024 Unrelaxed Cell Volume: 8024.014220210124 Relaxed Cell Volume: 8246.73391405349 Relaxation Volume: -222.71969384336535 Relaxed Cell Vector: [20.229579300109783, 0.02736205878020625, 20.167629493013578, 0.035302388209866684, 0.03350078392812213, 20.213328110395842] Unrelaxed Cell Vector: [20.01999185979367, 0.0, 20.01999185979367, 0.0, 0.0, 20.01999185979367] Relaxed Cell: [[20.2295793 0. 0. ] [ 0.02736206 20.16762949 0. ] [ 0.03530239 0.03350078 20.21332811]] Unrelaxed Cell: [[20.01999186 0. 0. ] [ 0. 20.01999186 0. ] [ 0. 0. 20.01999186]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9938780434083583, 1.9938780434067667, 1.9938780434054024] Formation Energy By Size: [-6.227339626592311, -12.771451146836398, -32.18680078761918] Relaxation Volume By Size: [-114.93832040946654, -179.98436632955145, -222.71969384336535] [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: [1.99387804 1.99387804] Fitting Results: (array([1.99387804e+00, 4.72187193e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ -6.22733963 -12.77145115] Fitting Results: (array([ -21.76061532, 1941.65946205]), 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: [-114.93832041 -179.98436633] Fitting Results: (array([ -269.33333051, 19299.376262 ]), 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: [1.99387804 1.99387804] Fitting Results: (array([1.99387804e+00, 7.95956173e-10]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-12.77145115 -32.18680079] Fitting Results: (array([ -65.20818285, 11326.33404871]), 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: [-179.98436633 -222.71969384] Fitting Results: (array([ -295.40340048, 24930.51137672]), 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: [1.99387804 1.99387804 1.99387804] Fitting Results: (array([1.99387804e+00, 5.66167567e-10]), array([8.70700635e-26]), 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: [ -6.22733963 -12.77145115 -32.18680079] Fitting Results: (array([ -41.23805435, 4665.69257716]), array([73.21754765]), 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: [-114.93832041 -179.98436633 -222.71969384] Fitting Results: (array([ -281.02047957, 20933.89202347]), array([26.36141016]), 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: [1.99387804 1.99387804 1.99387804] Fitting Results: (array([ 1.99387804e+00, 2.53156434e-09, -8.37851375e-09]), 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: [ -6.22733963 -12.77145115 -32.18680079] Fitting Results: (array([-1.10758052e+02, 6.16589395e+04, -2.42963002e+05]), 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: [-114.93832041 -179.98436633 -222.71969384] Fitting Results: (array([ -322.73492546, 55131.84647338, -145786.35421322]), 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: [1.99387804 1.99387804 1.99387804] Fitting Results: (array([ 1.99387804e+00, 1.58764001e-09, -1.96413844e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -6.22733963 -12.77145115 -32.18680079] Fitting Results: (array([-9.82593123e+01, 3.42866994e+04, -5.69567571e+05]), 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: [-114.93832041 -179.98436633 -222.71969384] Fitting Results: (array([-3.15235242e+02, 3.87075389e+04, -3.41760593e+05]), 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: [1.99387804 1.99387804 1.99387804] Fitting Results: (array([ 1.99387804e+00, 1.27609723e-09, -6.36493098e-08]), 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: [ -6.22733963 -12.77145115 -32.18680079] Fitting Results: (array([-9.01207789e+01, 2.52524752e+04, -1.84572442e+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: [-114.93832041 -179.98436633 -222.71969384] Fitting Results: (array([-3.10351835e+02, 3.32866863e+04, -1.10749962e+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: [[1.9938780434045809, 1.993878043403082], [1.9938780434039092], [1.9938780434015109], [1.9938780434019423], [1.9938780434022236]] Formation Energy Fits By Size: [[-21.760615322995854, -65.20818285383241], [-41.238054347368305], [-110.75805203938678], [-98.25931227727213], [-90.12077891509178]] Relaxation Volume Fits By Size: [[-269.33333050549226, -295.40340048103303], [-281.02047957199244], [-322.7349254553902], [-315.23524161294876], [-310.3518351000358]] [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" 1.993878043403082 "source-unit" "eV" "source-std-uncert-value" 2.4925885099946805e-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" 2.8599988371133813 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599988371133813 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.280293974651675 "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" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599988371133813 "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" [ "Fe" ] } } { "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" -65.20818285383241 "source-unit" "eV" "source-std-uncert-value" 45.54986918556119 } "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" 2.8599988371133813 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599988371133813 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.280293974651675 "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" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599988371133813 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -295.40340048103303 "source-unit" "angstrom^3" "source-std-uncert-value" 27.331564601126487 } "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" 2.8599988371133813 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599988371133813 "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" [ "Fe" ] } } ]