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 LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [2.905808947980404] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.52904474 0. 0. ] [ 0. 14.52904474 0. ] [ 0. 0. 14.52904474]] Unrelaxed Cell Vector: [14.52904473990202, 0.0, 14.52904473990202, 0.0, 0.0, 14.52904473990202] Unrelaxed Cell Energy: -2356.9771388232275 Energy of Unrelaxed Cell With Vacancy: -2356.9771388232275 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:52 -2338.121322* 2.5072 FIRE: 1 15:57:52 -2338.611204* 1.6131 FIRE: 2 15:57:52 -2339.174358* 1.0897 FIRE: 3 15:57:52 -2339.723255* 0.7561 FIRE: 4 15:57:52 -2340.214013* 0.5909 FIRE: 5 15:57:52 -2340.613568* 0.4568 FIRE: 6 15:57:52 -2340.892889* 0.5178 FIRE: 7 15:57:52 -2340.999397* 0.6037 FIRE: 8 15:57:52 -2341.026393* 0.5452 FIRE: 9 15:57:52 -2341.070243* 0.4367 FIRE: 10 15:57:52 -2341.116477* 0.2941 FIRE: 11 15:57:52 -2341.153817* 0.1792 FIRE: 12 15:57:52 -2341.178084* 0.2169 FIRE: 13 15:57:52 -2341.189917* 0.2716 FIRE: 14 15:57:52 -2341.191312* 0.2673 FIRE: 15 15:57:52 -2341.192094* 0.2605 FIRE: 16 15:57:52 -2341.193572* 0.2471 FIRE: 17 15:57:52 -2341.195589* 0.2276 FIRE: 18 15:57:52 -2341.197938* 0.2028 FIRE: 19 15:57:52 -2341.200395* 0.1736 FIRE: 20 15:57:52 -2341.202750* 0.1412 FIRE: 21 15:57:52 -2341.204831* 0.1070 FIRE: 22 15:57:52 -2341.206678* 0.0690 FIRE: 23 15:57:52 -2341.208087* 0.0473 FIRE: 24 15:57:52 -2341.208902* 0.0427 FIRE: 25 15:57:52 -2341.209080* 0.0390 FIRE: 26 15:57:52 -2341.209115* 0.0382 FIRE: 27 15:57:52 -2341.209183* 0.0366 FIRE: 28 15:57:52 -2341.209279* 0.0345 FIRE: 29 15:57:52 -2341.209398* 0.0328 FIRE: 30 15:57:52 -2341.209531* 0.0308 FIRE: 31 15:57:52 -2341.209670* 0.0284 FIRE: 32 15:57:52 -2341.209809* 0.0257 FIRE: 33 15:57:53 -2341.209953* 0.0223 FIRE: 34 15:57:53 -2341.210092* 0.0182 FIRE: 35 15:57:53 -2341.210216* 0.0170 FIRE: 36 15:57:53 -2341.210318* 0.0161 FIRE: 37 15:57:53 -2341.210398* 0.0166 FIRE: 38 15:57:53 -2341.210465* 0.0222 FIRE: 39 15:57:53 -2341.210534* 0.0256 FIRE: 40 15:57:53 -2341.210614* 0.0260 FIRE: 41 15:57:53 -2341.210700* 0.0229 FIRE: 42 15:57:53 -2341.210773* 0.0164 FIRE: 43 15:57:53 -2341.210805* 0.0106 FIRE: 44 15:57:53 -2341.210809* 0.0103 FIRE: 45 15:57:53 -2341.210817* 0.0098 FIRE: 46 15:57:53 -2341.210827* 0.0091 FIRE: 47 15:57:53 -2341.210839* 0.0081 FIRE: 48 15:57:53 -2341.210850* 0.0068 FIRE: 49 15:57:53 -2341.210860* 0.0057 FIRE: 50 15:57:53 -2341.210869* 0.0061 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -78.36862868669323 Energy of Supercell: -2356.9771388232275 Unrelaxed Cell Volume: 3066.9816906610986 Current Relaxed Cell Volume: 3003.5669541107513 Current Relaxation Volume: 63.41473655034724 Current Cell: [[ 1.79704419e+01 0.00000000e+00 0.00000000e+00] [-8.88178156e-04 1.29282359e+01 0.00000000e+00] [-4.20389443e-03 -4.13761288e-03 1.29282367e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:53 -2425.917859* 15.8365 FIRE: 1 15:58:53 -2433.811198* 6.8588 FIRE: 2 15:58:53 -2438.228610* 4.7198 FIRE: 3 15:58:53 -2440.755478* 3.3188 FIRE: 4 15:58:53 -2442.064207* 2.8374 FIRE: 5 15:58:53 -2442.420734* 2.6858 FIRE: 6 15:58:53 -2442.871088* 2.2520 FIRE: 7 15:58:53 -2443.448713* 1.5037 FIRE: 8 15:58:53 -2443.792261* 0.8729 FIRE: 9 15:58:53 -2443.812144* 1.1916 FIRE: 10 15:58:53 -2443.835153* 1.1383 FIRE: 11 15:58:53 -2443.876248* 1.0351 FIRE: 12 15:58:53 -2443.926862* 0.8886 FIRE: 13 15:58:53 -2443.977045* 0.7092 FIRE: 14 15:58:53 -2444.018186* 0.5209 FIRE: 15 15:58:53 -2444.045685* 0.4001 FIRE: 16 15:58:53 -2444.060833* 0.5473 FIRE: 17 15:58:53 -2444.070247* 0.6465 FIRE: 18 15:58:53 -2444.080535* 0.6764 FIRE: 19 15:58:53 -2444.097510* 0.6230 FIRE: 20 15:58:53 -2444.121959* 0.4811 FIRE: 21 15:58:53 -2444.147167* 0.2800 FIRE: 22 15:58:53 -2444.161257* 0.2325 FIRE: 23 15:58:53 -2444.157276* 0.2440 FIRE: 24 15:58:53 -2444.158824* 0.2316 FIRE: 25 15:58:53 -2444.161578* 0.2076 FIRE: 26 15:58:54 -2444.164939* 0.1734 FIRE: 27 15:58:54 -2444.168202* 0.1382 FIRE: 28 15:58:54 -2444.170738* 0.1085 FIRE: 29 15:58:54 -2444.172189* 0.0779 FIRE: 30 15:58:54 -2444.172652* 0.0661 FIRE: 31 15:58:54 -2444.172696* 0.0651 FIRE: 32 15:58:54 -2444.172781* 0.0636 FIRE: 33 15:58:54 -2444.172905* 0.0614 FIRE: 34 15:58:54 -2444.173062* 0.0586 FIRE: 35 15:58:54 -2444.173247* 0.0551 FIRE: 36 15:58:54 -2444.173453* 0.0552 FIRE: 37 15:58:54 -2444.173672* 0.0566 FIRE: 38 15:58:54 -2444.173923* 0.0580 FIRE: 39 15:58:54 -2444.174200* 0.0595 FIRE: 40 15:58:54 -2444.174497* 0.0606 FIRE: 41 15:58:54 -2444.174807* 0.0611 FIRE: 42 15:58:54 -2444.175123* 0.0604 FIRE: 43 15:58:54 -2444.175447* 0.0577 FIRE: 44 15:58:54 -2444.175787* 0.0525 FIRE: 45 15:58:54 -2444.176150* 0.0440 FIRE: 46 15:58:54 -2444.176527* 0.0330 FIRE: 47 15:58:54 -2444.176877* 0.0239 FIRE: 48 15:58:54 -2444.177122* 0.0224 FIRE: 49 15:58:54 -2444.177190* 0.0213 FIRE: 50 15:58:54 -2444.177194* 0.0207 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.894968 Iterations: 520 Function evaluations: 908 Current VFE: -97.89496762863882 Energy of Supercell: -2356.9771388232275 Unrelaxed Cell Volume: 3066.9816906610986 Current Relaxed Cell Volume: 2990.7733664367624 Current Relaxation Volume: 76.20832422433614 Current Cell: [[ 1.81501863e+01 0.00000000e+00 0.00000000e+00] [-2.38772450e-03 1.28366349e+01 0.00000000e+00] [-5.73772781e-04 -1.71629909e-03 1.28366360e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:59:37 -2445.444198* 0.3849 FIRE: 1 15:59:37 -2445.450010* 0.1830 FIRE: 2 15:59:37 -2445.453583* 0.1364 FIRE: 3 15:59:37 -2445.454327* 0.1538 FIRE: 4 15:59:37 -2445.454861* 0.1311 FIRE: 5 15:59:37 -2445.455627* 0.0905 FIRE: 6 15:59:37 -2445.456236* 0.0410 FIRE: 7 15:59:37 -2445.456469* 0.0288 FIRE: 8 15:59:37 -2445.456484* 0.0275 FIRE: 9 15:59:37 -2445.456510* 0.0250 FIRE: 10 15:59:37 -2445.456543* 0.0215 FIRE: 11 15:59:37 -2445.456577* 0.0175 FIRE: 12 15:59:37 -2445.456608* 0.0134 FIRE: 13 15:59:37 -2445.456634* 0.0163 FIRE: 14 15:59:37 -2445.456656* 0.0190 FIRE: 15 15:59:37 -2445.456678* 0.0200 FIRE: 16 15:59:37 -2445.456703* 0.0189 FIRE: 17 15:59:37 -2445.456730* 0.0152 FIRE: 18 15:59:37 -2445.456758* 0.0108 FIRE: 19 15:59:37 -2445.456782* 0.0107 FIRE: 20 15:59:37 -2445.456803* 0.0077 FIRE: 21 15:59:37 -2445.456817* 0.0051 FIRE: 22 15:59:37 -2445.456817* 0.0081 FIRE: 23 15:59:37 -2445.456818* 0.0076 FIRE: 24 15:59:37 -2445.456820* 0.0068 FIRE: 25 15:59:37 -2445.456822* 0.0055 FIRE: 26 15:59:37 -2445.456824* 0.0040 FIRE: 27 15:59:37 -2445.456826* 0.0036 FIRE: 28 15:59:37 -2445.456827* 0.0031 FIRE: 29 15:59:37 -2445.456827* 0.0024 FIRE: 30 15:59:37 -2445.456827* 0.0023 FIRE: 31 15:59:37 -2445.456827* 0.0022 FIRE: 32 15:59:37 -2445.456827* 0.0021 FIRE: 33 15:59:37 -2445.456828* 0.0020 FIRE: 34 15:59:37 -2445.456828* 0.0019 FIRE: 35 15:59:38 -2445.456828* 0.0017 FIRE: 36 15:59:38 -2445.456828* 0.0014 FIRE: 37 15:59:38 -2445.456828* 0.0012 FIRE: 38 15:59:38 -2445.456828* 0.0010 FIRE: 39 15:59:38 -2445.456829* 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908074 Iterations: 431 Function evaluations: 765 Current VFE: -97.90807386114238 Energy of Supercell: -2356.9771388232275 Unrelaxed Cell Volume: 3066.9816906610986 Current Relaxed Cell Volume: 2990.7572098326746 Current Relaxation Volume: 76.22448082842402 Current Cell: [[ 1.81523650e+01 0.00000000e+00 0.00000000e+00] [-9.48071089e-06 1.28358304e+01 0.00000000e+00] [-2.26975999e-06 -2.12721975e-05 1.28358304e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:00:13 -2445.457304* 0.0079 FIRE: 1 16:00:13 -2445.457306* 0.0034 FIRE: 2 16:00:14 -2445.457306* 0.0029 FIRE: 3 16:00:14 -2445.457307* 0.0021 FIRE: 4 16:00:14 -2445.457307* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908077 Iterations: 238 Function evaluations: 462 Current VFE: -97.90807658826088 Energy of Supercell: -2356.9771388232275 Unrelaxed Cell Volume: 3066.9816906610986 Current Relaxed Cell Volume: 2990.757178975501 Current Relaxation Volume: 76.22451168559746 Current Cell: [[ 1.81523811e+01 0.00000000e+00 0.00000000e+00] [-1.50561119e-06 1.28358246e+01 0.00000000e+00] [-3.90275868e-06 -6.89243187e-06 1.28358247e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:00:35 -2445.457307* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -97.908077 Iterations: 106 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:00:48 -2445.457307* 0.0008 FIRE: 1 16:00:48 -2445.457307* 0.0006 FIRE: 2 16:00:48 -2445.457307* 0.0009 FIRE: 3 16:00:48 -2445.457307* 0.0006 FIRE: 4 16:00:48 -2445.457307* 0.0002 FIRE: 5 16:00:48 -2445.457307* 0.0002 FIRE: 6 16:00:48 -2445.457307* 0.0001 FIRE: 7 16:00:48 -2445.457307* 0.0001 FIRE: 8 16:00:48 -2445.457307* 0.0002 FIRE: 9 16:00:48 -2445.457307* 0.0002 FIRE: 10 16:00:48 -2445.457307* 0.0001 FIRE: 11 16:00:48 -2445.457307* 0.0001 FIRE: 12 16:00:48 -2445.457307* 0.0001 FIRE: 13 16:00:48 -2445.457307* 0.0001 FIRE: 14 16:00:48 -2445.457307* 0.0001 FIRE: 15 16:00:48 -2445.457307* 0.0002 FIRE: 16 16:00:48 -2445.457307* 0.0002 FIRE: 17 16:00:48 -2445.457307* 0.0002 FIRE: 18 16:00:48 -2445.457307* 0.0001 FIRE: 19 16:00:48 -2445.457307* 0.0001 FIRE: 20 16:00:48 -2445.457307* 0.0001 Optimization terminated successfully. Current function value: -97.908077 Iterations: 243 Function evaluations: 507 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -97.90807694426803 Vacancy Formation Energy (unrelaxed): 9.427908555299837 Unrelaxed Cell Volume: 3066.9816906610986 Relaxed Cell Volume: 2990.757178975501 Relaxation Volume: 76.22451168559746 Relaxed Cell Vector: [18.152382278045046, -2.3201273395074415e-06, 12.835824302034418, -2.2385956709444622e-07, -2.0508247019427473e-06, 12.835824429127623] Unrelaxed Cell Vector: [14.52904473990202, 0.0, 14.52904473990202, 0.0, 0.0, 14.52904473990202] Relaxed Cell: [[ 1.81523823e+01 0.00000000e+00 0.00000000e+00] [-2.32012734e-06 1.28358243e+01 0.00000000e+00] [-2.23859567e-07 -2.05082470e-06 1.28358244e+01]] Unrelaxed Cell: [[14.52904474 0. 0. ] [ 0. 14.52904474 0. ] [ 0. 0. 14.52904474]] Supercell Size: 6 Unrelaxed Cell: [[17.43485369 0. 0. ] [ 0. 17.43485369 0. ] [ 0. 0. 17.43485369]] Unrelaxed Cell Vector: [17.434853687882423, 0.0, 17.434853687882423, 0.0, 0.0, 17.434853687882423] Unrelaxed Cell Energy: -4072.856495887597 Energy of Unrelaxed Cell With Vacancy: -4072.856495887597 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:01:12 -4054.000679* 2.5072 FIRE: 1 16:01:12 -4054.490569* 1.6131 FIRE: 2 16:01:12 -4055.053703* 1.0898 FIRE: 3 16:01:12 -4055.602460* 0.7564 FIRE: 4 16:01:12 -4056.092970* 0.5943 FIRE: 5 16:01:12 -4056.494219* 0.4501 FIRE: 6 16:01:12 -4056.829801* 0.5185 FIRE: 7 16:01:12 -4057.173508* 0.6279 FIRE: 8 16:01:12 -4057.509397* 0.4017 FIRE: 9 16:01:12 -4057.716127* 0.3405 FIRE: 10 16:01:12 -4057.740564* 0.3332 FIRE: 11 16:01:13 -4057.775024* 0.2940 FIRE: 12 16:01:13 -4057.826471* 0.2233 FIRE: 13 16:01:13 -4057.875122* 0.1771 FIRE: 14 16:01:13 -4057.911437* 0.1692 FIRE: 15 16:01:13 -4057.934643* 0.2184 FIRE: 16 16:01:13 -4057.947447* 0.1952 FIRE: 17 16:01:13 -4057.954660* 0.1504 FIRE: 18 16:01:13 -4057.956498* 0.1443 FIRE: 19 16:01:13 -4057.959887* 0.1324 FIRE: 20 16:01:13 -4057.964311* 0.1174 FIRE: 21 16:01:13 -4057.969134* 0.1090 FIRE: 22 16:01:13 -4057.973728* 0.0976 FIRE: 23 16:01:13 -4057.977576* 0.0824 FIRE: 24 16:01:13 -4057.980343* 0.0627 FIRE: 25 16:01:13 -4057.981989* 0.0493 FIRE: 26 16:01:13 -4057.982215* 0.0534 FIRE: 27 16:01:13 -4057.982256* 0.0528 FIRE: 28 16:01:13 -4057.982335* 0.0516 FIRE: 29 16:01:13 -4057.982448* 0.0497 FIRE: 30 16:01:13 -4057.982590* 0.0473 FIRE: 31 16:01:13 -4057.982752* 0.0444 FIRE: 32 16:01:13 -4057.982928* 0.0409 FIRE: 33 16:01:13 -4057.983110* 0.0370 FIRE: 34 16:01:13 -4057.983312* 0.0323 FIRE: 35 16:01:13 -4057.983527* 0.0268 FIRE: 36 16:01:13 -4057.983751* 0.0206 FIRE: 37 16:01:13 -4057.983976* 0.0140 FIRE: 38 16:01:13 -4057.984198* 0.0127 FIRE: 39 16:01:13 -4057.984415* 0.0138 FIRE: 40 16:01:13 -4057.984622* 0.0124 FIRE: 41 16:01:13 -4057.984816* 0.0105 FIRE: 42 16:01:13 -4057.985001* 0.0161 FIRE: 43 16:01:13 -4057.985183* 0.0184 FIRE: 44 16:01:13 -4057.985352* 0.0152 FIRE: 45 16:01:13 -4057.985449* 0.0056 FIRE: 46 16:01:13 -4057.985399* 0.0078 FIRE: 47 16:01:14 -4057.985404* 0.0073 FIRE: 48 16:01:14 -4057.985412* 0.0064 FIRE: 49 16:01:14 -4057.985423* 0.0052 FIRE: 50 16:01:14 -4057.985435* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -137.483700 Iterations: 521 Function evaluations: 917 Current VFE: -137.4836997717175 Energy of Supercell: -4072.856495887597 Unrelaxed Cell Volume: 5299.744361462383 Current Relaxed Cell Volume: 5195.649793817203 Current Relaxation Volume: 104.09456764517927 Current Cell: [[ 2.15478161e+01 0.00000000e+00 0.00000000e+00] [-4.97157705e-03 1.55281022e+01 0.00000000e+00] [-4.56535812e-03 3.79186889e-03 1.55280968e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:18 -4200.912287* 20.2341 FIRE: 1 16:02:18 -4212.556199* 9.5816 FIRE: 2 16:02:18 -4220.263425* 5.7943 FIRE: 3 16:02:18 -4225.764227* 5.1809 FIRE: 4 16:02:18 -4229.780612* 4.2893 FIRE: 5 16:02:18 -4232.569967* 3.0342 FIRE: 6 16:02:19 -4234.227613* 2.3249 FIRE: 7 16:02:19 -4234.828412* 3.4083 FIRE: 8 16:02:19 -4235.348894* 2.6387 FIRE: 9 16:02:19 -4236.064273* 1.3815 FIRE: 10 16:02:19 -4236.588184* 1.0229 FIRE: 11 16:02:19 -4236.754365* 0.9769 FIRE: 12 16:02:19 -4236.773016* 0.9382 FIRE: 13 16:02:19 -4236.806977* 0.8640 FIRE: 14 16:02:19 -4236.850458* 0.7611 FIRE: 15 16:02:19 -4236.896805* 0.6385 FIRE: 16 16:02:19 -4236.940356* 0.5698 FIRE: 17 16:02:19 -4236.978073* 0.5197 FIRE: 18 16:02:19 -4237.010180* 0.5625 FIRE: 19 16:02:19 -4237.042056* 0.6238 FIRE: 20 16:02:19 -4237.076297* 0.6551 FIRE: 21 16:02:19 -4237.114193* 0.5696 FIRE: 22 16:02:19 -4237.153536* 0.3688 FIRE: 23 16:02:19 -4237.189071* 0.2949 FIRE: 24 16:02:19 -4237.215694* 0.2297 FIRE: 25 16:02:19 -4237.229237* 0.2908 FIRE: 26 16:02:19 -4237.225142* 0.2556 FIRE: 27 16:02:19 -4237.226512* 0.2351 FIRE: 28 16:02:19 -4237.228978* 0.1999 FIRE: 29 16:02:19 -4237.232063* 0.1669 FIRE: 30 16:02:19 -4237.235210* 0.1348 FIRE: 31 16:02:19 -4237.237935* 0.1136 FIRE: 32 16:02:19 -4237.239962* 0.0907 FIRE: 33 16:02:19 -4237.241318* 0.1018 FIRE: 34 16:02:19 -4237.242353* 0.1308 FIRE: 35 16:02:19 -4237.243362* 0.1346 FIRE: 36 16:02:19 -4237.244593* 0.1111 FIRE: 37 16:02:19 -4237.246015* 0.0926 FIRE: 38 16:02:19 -4237.247189* 0.0557 FIRE: 39 16:02:19 -4237.247479* 0.0519 FIRE: 40 16:02:19 -4237.247540* 0.0486 FIRE: 41 16:02:20 -4237.247654* 0.0424 FIRE: 42 16:02:20 -4237.247806* 0.0336 FIRE: 43 16:02:20 -4237.247979* 0.0241 FIRE: 44 16:02:20 -4237.248153* 0.0202 FIRE: 45 16:02:20 -4237.248315* 0.0186 FIRE: 46 16:02:20 -4237.248458* 0.0166 FIRE: 47 16:02:20 -4237.248591* 0.0157 FIRE: 48 16:02:20 -4237.248709* 0.0185 FIRE: 49 16:02:20 -4237.248803* 0.0156 FIRE: 50 16:02:20 -4237.248860* 0.0102 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -176.5674595966484 Energy of Supercell: -4072.856495887597 Unrelaxed Cell Volume: 5299.744361462383 Current Relaxed Cell Volume: 5168.372806768277 Current Relaxation Volume: 131.37155469410573 Current Cell: [[ 2.17816737e+01 0.00000000e+00 0.00000000e+00] [-1.25327329e-05 1.54039215e+01 0.00000000e+00] [-1.12044021e-05 2.68587006e-05 1.54039212e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:45 -4239.996047* 0.4265 FIRE: 1 16:03:45 -4240.003431* 0.2040 FIRE: 2 16:03:45 -4240.007869* 0.1503 FIRE: 3 16:03:45 -4240.008828* 0.1812 FIRE: 4 16:03:45 -4240.009488* 0.1550 FIRE: 5 16:03:45 -4240.010461* 0.1080 FIRE: 6 16:03:45 -4240.011278* 0.0505 FIRE: 7 16:03:45 -4240.011644* 0.0334 FIRE: 8 16:03:45 -4240.011619* 0.0607 FIRE: 9 16:03:45 -4240.011651* 0.0587 FIRE: 10 16:03:45 -4240.011710* 0.0547 FIRE: 11 16:03:45 -4240.011788* 0.0490 FIRE: 12 16:03:45 -4240.011873* 0.0417 FIRE: 13 16:03:45 -4240.011955* 0.0332 FIRE: 14 16:03:45 -4240.012024* 0.0239 FIRE: 15 16:03:45 -4240.012075* 0.0143 FIRE: 16 16:03:46 -4240.012112* 0.0169 FIRE: 17 16:03:46 -4240.012138* 0.0231 FIRE: 18 16:03:46 -4240.012161* 0.0266 FIRE: 19 16:03:46 -4240.012192* 0.0271 FIRE: 20 16:03:46 -4240.012237* 0.0246 FIRE: 21 16:03:46 -4240.012293* 0.0195 FIRE: 22 16:03:46 -4240.012345* 0.0123 FIRE: 23 16:03:46 -4240.012371* 0.0062 FIRE: 24 16:03:46 -4240.012363* 0.0099 FIRE: 25 16:03:46 -4240.012366* 0.0092 FIRE: 26 16:03:46 -4240.012372* 0.0079 FIRE: 27 16:03:46 -4240.012378* 0.0061 FIRE: 28 16:03:46 -4240.012384* 0.0050 FIRE: 29 16:03:46 -4240.012389* 0.0041 FIRE: 30 16:03:46 -4240.012391* 0.0028 FIRE: 31 16:03:46 -4240.012391* 0.0042 FIRE: 32 16:03:46 -4240.012391* 0.0041 FIRE: 33 16:03:46 -4240.012391* 0.0040 FIRE: 34 16:03:46 -4240.012391* 0.0038 FIRE: 35 16:03:46 -4240.012392* 0.0036 FIRE: 36 16:03:46 -4240.012392* 0.0033 FIRE: 37 16:03:46 -4240.012392* 0.0030 FIRE: 38 16:03:46 -4240.012393* 0.0027 FIRE: 39 16:03:46 -4240.012393* 0.0023 FIRE: 40 16:03:46 -4240.012393* 0.0019 FIRE: 41 16:03:46 -4240.012394* 0.0014 FIRE: 42 16:03:46 -4240.012394* 0.0012 FIRE: 43 16:03:46 -4240.012394* 0.0014 FIRE: 44 16:03:46 -4240.012395* 0.0015 FIRE: 45 16:03:46 -4240.012395* 0.0015 FIRE: 46 16:03:46 -4240.012395* 0.0013 FIRE: 47 16:03:46 -4240.012396* 0.0015 FIRE: 48 16:03:46 -4240.012396* 0.0014 FIRE: 49 16:03:46 -4240.012396* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583914 Iterations: 171 Function evaluations: 372 Current VFE: -176.58391391623536 Energy of Supercell: -4072.856495887597 Unrelaxed Cell Volume: 5299.744361462383 Current Relaxed Cell Volume: 5168.353634818473 Current Relaxation Volume: 131.39072664390915 Current Cell: [[ 2.17834335e+01 0.00000000e+00 0.00000000e+00] [-1.27046506e-05 1.54032706e+01 0.00000000e+00] [-1.14854053e-05 2.63988045e-05 1.54032706e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:04:13 -4240.012501* 0.0025 FIRE: 1 16:04:13 -4240.012502* 0.0013 FIRE: 2 16:04:13 -4240.012502* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583914 Iterations: 250 Function evaluations: 474 Current VFE: -176.58391443273013 Energy of Supercell: -4072.856495887597 Unrelaxed Cell Volume: 5299.744361462383 Current Relaxed Cell Volume: 5168.353750215853 Current Relaxation Volume: 131.39061124652926 Current Cell: [[2.17834424e+01 0.00000000e+00 0.00000000e+00] [3.42355612e-07 1.54032674e+01 0.00000000e+00] [6.16636942e-08 9.98708134e-07 1.54032678e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:04:47 -4240.012502* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -176.583914 Iterations: 111 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:05:06 -4240.012502* 0.0007 FIRE: 1 16:05:06 -4240.012502* 0.0003 FIRE: 2 16:05:06 -4240.012502* 0.0006 FIRE: 3 16:05:06 -4240.012502* 0.0005 FIRE: 4 16:05:06 -4240.012502* 0.0003 FIRE: 5 16:05:06 -4240.012502* 0.0002 FIRE: 6 16:05:06 -4240.012502* 0.0001 FIRE: 7 16:05:06 -4240.012502* 0.0001 FIRE: 8 16:05:06 -4240.012502* 0.0001 FIRE: 9 16:05:06 -4240.012502* 0.0001 FIRE: 10 16:05:06 -4240.012502* 0.0001 FIRE: 11 16:05:06 -4240.012502* 0.0001 FIRE: 12 16:05:06 -4240.012502* 0.0001 FIRE: 13 16:05:06 -4240.012502* 0.0001 FIRE: 14 16:05:06 -4240.012502* 0.0001 FIRE: 15 16:05:06 -4240.012502* 0.0001 FIRE: 16 16:05:06 -4240.012502* 0.0001 FIRE: 17 16:05:06 -4240.012502* 0.0001 FIRE: 18 16:05:06 -4240.012502* 0.0000 FIRE: 19 16:05:06 -4240.012502* 0.0000 FIRE: 20 16:05:06 -4240.012502* 0.0000 Optimization terminated successfully. Current function value: -176.583915 Iterations: 170 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -176.58391457918515 Vacancy Formation Energy (unrelaxed): 9.427908555291197 Unrelaxed Cell Volume: 5299.744361462383 Relaxed Cell Volume: 5168.353750215853 Relaxation Volume: 131.39061124652926 Relaxed Cell Vector: [21.78344362159241, 3.467013409449603e-07, 15.40326749712003, 6.261197729975715e-08, 1.003590724750388e-06, 15.403267014838608] Unrelaxed Cell Vector: [17.434853687882423, 0.0, 17.434853687882423, 0.0, 0.0, 17.434853687882423] Relaxed Cell: [[2.17834436e+01 0.00000000e+00 0.00000000e+00] [3.46701341e-07 1.54032675e+01 0.00000000e+00] [6.26119773e-08 1.00359072e-06 1.54032670e+01]] Unrelaxed Cell: [[17.43485369 0. 0. ] [ 0. 17.43485369 0. ] [ 0. 0. 17.43485369]] Supercell Size: 7 Unrelaxed Cell: [[20.34066264 0. 0. ] [ 0. 20.34066264 0. ] [ 0. 0. 20.34066264]] Unrelaxed Cell Vector: [20.340662635862827, 0.0, 20.340662635862827, 0.0, 0.0, 20.340662635862827] Unrelaxed Cell Energy: -6467.545268934515 Energy of Unrelaxed Cell With Vacancy: -6467.545268934515 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:05:35 -6448.689452* 2.5072 FIRE: 1 16:05:35 -6449.179342* 1.6131 FIRE: 2 16:05:35 -6449.742474* 1.0898 FIRE: 3 16:05:35 -6450.291207* 0.7564 FIRE: 4 16:05:35 -6450.781617* 0.5944 FIRE: 5 16:05:35 -6451.182700* 0.4507 FIRE: 6 16:05:35 -6451.518307* 0.5186 FIRE: 7 16:05:35 -6451.881555* 0.6289 FIRE: 8 16:05:35 -6452.344099* 0.4124 FIRE: 9 16:05:35 -6452.836981* 0.3836 FIRE: 10 16:05:35 -6453.239187* 0.4389 FIRE: 11 16:05:35 -6453.532940* 0.3530 FIRE: 12 16:05:35 -6453.776165* 0.3885 FIRE: 13 16:05:35 -6454.031358* 0.3397 FIRE: 14 16:05:35 -6454.272240* 0.1858 FIRE: 15 16:05:35 -6454.419508* 0.1421 FIRE: 16 16:05:35 -6454.428294* 0.2217 FIRE: 17 16:05:35 -6454.469466* 0.1574 FIRE: 18 16:05:35 -6454.502987* 0.1217 FIRE: 19 16:05:36 -6454.519960* 0.1872 FIRE: 20 16:05:36 -6454.525251* 0.1328 FIRE: 21 16:05:36 -6454.531970* 0.0765 FIRE: 22 16:05:36 -6454.538134* 0.0612 FIRE: 23 16:05:36 -6454.544452* 0.0579 FIRE: 24 16:05:36 -6454.550240* 0.0615 FIRE: 25 16:05:36 -6454.555123* 0.0691 FIRE: 26 16:05:36 -6454.560768* 0.0664 FIRE: 27 16:05:36 -6454.567677* 0.0528 FIRE: 28 16:05:36 -6454.574351* 0.0618 FIRE: 29 16:05:36 -6454.581672* 0.0560 FIRE: 30 16:05:36 -6454.588283* 0.0519 FIRE: 31 16:05:36 -6454.593417* 0.0371 FIRE: 32 16:05:36 -6454.595050* 0.0388 FIRE: 33 16:05:36 -6454.595692* 0.0338 FIRE: 34 16:05:36 -6454.596418* 0.0246 FIRE: 35 16:05:36 -6454.596878* 0.0221 FIRE: 36 16:05:36 -6454.597289* 0.0252 FIRE: 37 16:05:36 -6454.597762* 0.0194 FIRE: 38 16:05:36 -6454.598071* 0.0162 FIRE: 39 16:05:36 -6454.598213* 0.0246 FIRE: 40 16:05:36 -6454.598508* 0.0249 FIRE: 41 16:05:36 -6454.598953* 0.0156 FIRE: 42 16:05:36 -6454.599263* 0.0180 FIRE: 43 16:05:36 -6454.599707* 0.0204 FIRE: 44 16:05:36 -6454.600230* 0.0227 FIRE: 45 16:05:36 -6454.600582* 0.0148 FIRE: 46 16:05:36 -6454.600684* 0.0414 FIRE: 47 16:05:36 -6454.600772* 0.0312 FIRE: 48 16:05:36 -6454.600864* 0.0146 FIRE: 49 16:05:37 -6454.600912* 0.0130 FIRE: 50 16:05:37 -6454.600951* 0.0119 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -189.557370 Iterations: 483 Function evaluations: 838 Current VFE: -189.55736955970406 Energy of Supercell: -6467.545268934515 Unrelaxed Cell Volume: 8415.797759174047 Current Relaxed Cell Volume: 8278.858841669598 Current Relaxation Volume: 136.9389175044489 Current Cell: [[ 2.49846860e+01 0.00000000e+00 0.00000000e+00] [ 3.37236303e-05 1.82032271e+01 0.00000000e+00] [ 1.38842879e-03 -5.33137104e-05 1.82032190e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:12 -6647.674730* 24.5070 FIRE: 1 16:07:12 -6665.939852* 13.1574 FIRE: 2 16:07:12 -6680.035946* 7.7724 FIRE: 3 16:07:12 -6691.485424* 7.4215 FIRE: 4 16:07:12 -6701.006134* 6.8887 FIRE: 5 16:07:12 -6708.935916* 6.1565 FIRE: 6 16:07:12 -6715.442389* 5.2366 FIRE: 7 16:07:12 -6720.630964* 4.1617 FIRE: 8 16:07:12 -6724.608744* 2.9676 FIRE: 9 16:07:12 -6727.482012* 2.0589 FIRE: 10 16:07:12 -6729.361941* 2.9154 FIRE: 11 16:07:12 -6730.359190* 3.1807 FIRE: 12 16:07:12 -6730.589136* 2.8639 FIRE: 13 16:07:13 -6732.097307* 1.4593 FIRE: 14 16:07:13 -6733.073357* 1.4126 FIRE: 15 16:07:13 -6732.911257* 1.3354 FIRE: 16 16:07:13 -6733.045910* 1.1759 FIRE: 17 16:07:13 -6733.254357* 0.8806 FIRE: 18 16:07:13 -6733.448687* 0.4984 FIRE: 19 16:07:13 -6733.562442* 0.6145 FIRE: 20 16:07:13 -6733.588041* 0.6599 FIRE: 21 16:07:13 -6733.592995* 0.6332 FIRE: 22 16:07:13 -6733.602216* 0.5815 FIRE: 23 16:07:13 -6733.614461* 0.5082 FIRE: 24 16:07:13 -6733.628182* 0.4184 FIRE: 25 16:07:13 -6733.641838* 0.3187 FIRE: 26 16:07:13 -6733.654244* 0.2443 FIRE: 27 16:07:13 -6733.664867* 0.2656 FIRE: 28 16:07:13 -6733.674836* 0.3168 FIRE: 29 16:07:13 -6733.684897* 0.3690 FIRE: 30 16:07:13 -6733.696566* 0.3965 FIRE: 31 16:07:13 -6733.711329* 0.3808 FIRE: 32 16:07:13 -6733.729483* 0.3114 FIRE: 33 16:07:13 -6733.749261* 0.1893 FIRE: 34 16:07:13 -6733.767426* 0.2601 FIRE: 35 16:07:13 -6733.782094* 0.2950 FIRE: 36 16:07:13 -6733.794110* 0.2122 FIRE: 37 16:07:13 -6733.802957* 0.1098 FIRE: 38 16:07:13 -6733.804995* 0.1689 FIRE: 39 16:07:13 -6733.805518* 0.1525 FIRE: 40 16:07:13 -6733.806410* 0.1214 FIRE: 41 16:07:13 -6733.807426* 0.0792 FIRE: 42 16:07:14 -6733.808321* 0.0407 FIRE: 43 16:07:14 -6733.808952* 0.0495 FIRE: 44 16:07:14 -6733.809344* 0.0606 FIRE: 45 16:07:14 -6733.809639* 0.0709 FIRE: 46 16:07:14 -6733.810002* 0.0740 FIRE: 47 16:07:14 -6733.810491* 0.0580 FIRE: 48 16:07:14 -6733.811046* 0.0337 FIRE: 49 16:07:14 -6733.811538* 0.0314 FIRE: 50 16:07:14 -6733.811923* 0.0430 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.342320 Iterations: 401 Function evaluations: 716 Current VFE: -286.3423204438277 Energy of Supercell: -6467.545268934515 Unrelaxed Cell Volume: 8415.797759174047 Current Relaxed Cell Volume: 8207.455678485163 Current Relaxation Volume: 208.34208068888438 Current Cell: [[ 2.54122754e+01 0.00000000e+00 0.00000000e+00] [ 1.17883047e-05 1.79714246e+01 0.00000000e+00] [ 6.68054114e-06 -1.49749269e-04 1.79714239e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:35 -6744.459681* 0.6363 FIRE: 1 16:08:35 -6744.477535* 0.3040 FIRE: 2 16:08:35 -6744.488184* 0.2093 FIRE: 3 16:08:35 -6744.490853* 0.2629 FIRE: 4 16:08:35 -6744.492502* 0.2282 FIRE: 5 16:08:35 -6744.494887* 0.1652 FIRE: 6 16:08:35 -6744.496840* 0.0859 FIRE: 7 16:08:35 -6744.497726* 0.0488 FIRE: 8 16:08:35 -6744.497767* 0.0897 FIRE: 9 16:08:35 -6744.497858* 0.0869 FIRE: 10 16:08:35 -6744.498027* 0.0813 FIRE: 11 16:08:35 -6744.498248* 0.0731 FIRE: 12 16:08:35 -6744.498490* 0.0627 FIRE: 13 16:08:35 -6744.498724* 0.0505 FIRE: 14 16:08:35 -6744.498926* 0.0370 FIRE: 15 16:08:36 -6744.499084* 0.0230 FIRE: 16 16:08:36 -6744.499215* 0.0247 FIRE: 17 16:08:36 -6744.499329* 0.0342 FIRE: 18 16:08:36 -6744.499450* 0.0406 FIRE: 19 16:08:36 -6744.499609* 0.0429 FIRE: 20 16:08:36 -6744.499819* 0.0406 FIRE: 21 16:08:36 -6744.500067* 0.0336 FIRE: 22 16:08:36 -6744.500297* 0.0222 FIRE: 23 16:08:36 -6744.500443* 0.0108 FIRE: 24 16:08:36 -6744.500491* 0.0189 FIRE: 25 16:08:36 -6744.500500* 0.0176 FIRE: 26 16:08:36 -6744.500518* 0.0151 FIRE: 27 16:08:36 -6744.500538* 0.0116 FIRE: 28 16:08:36 -6744.500557* 0.0073 FIRE: 29 16:08:36 -6744.500571* 0.0041 FIRE: 30 16:08:36 -6744.500578* 0.0030 FIRE: 31 16:08:36 -6744.500579* 0.0052 FIRE: 32 16:08:36 -6744.500580* 0.0051 FIRE: 33 16:08:36 -6744.500580* 0.0049 FIRE: 34 16:08:36 -6744.500581* 0.0046 FIRE: 35 16:08:36 -6744.500582* 0.0042 FIRE: 36 16:08:36 -6744.500583* 0.0038 FIRE: 37 16:08:36 -6744.500584* 0.0033 FIRE: 38 16:08:36 -6744.500586* 0.0028 FIRE: 39 16:08:36 -6744.500587* 0.0024 FIRE: 40 16:08:36 -6744.500589* 0.0020 FIRE: 41 16:08:36 -6744.500590* 0.0020 FIRE: 42 16:08:36 -6744.500592* 0.0020 FIRE: 43 16:08:37 -6744.500594* 0.0020 FIRE: 44 16:08:37 -6744.500596* 0.0019 FIRE: 45 16:08:37 -6744.500599* 0.0019 FIRE: 46 16:08:37 -6744.500601* 0.0019 FIRE: 47 16:08:37 -6744.500604* 0.0016 FIRE: 48 16:08:37 -6744.500608* 0.0012 FIRE: 49 16:08:37 -6744.500611* 0.0012 FIRE: 50 16:08:37 -6744.500614* 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: -286.383420 Iterations: 268 Function evaluations: 523 Current VFE: -286.3834202151211 Energy of Supercell: -6467.545268934515 Unrelaxed Cell Volume: 8415.797759174047 Current Relaxed Cell Volume: 8207.419033371301 Current Relaxation Volume: 208.37872580274598 Current Cell: [[ 2.54143144e+01 0.00000000e+00 0.00000000e+00] [ 1.57712925e-05 1.79706634e+01 0.00000000e+00] [ 9.21119463e-06 -1.94399382e-06 1.79706630e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:36 -6744.500781* 0.0023 FIRE: 1 16:09:36 -6744.500782* 0.0016 FIRE: 2 16:09:36 -6744.500783* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.383422 Iterations: 232 Function evaluations: 443 Current VFE: -286.38342233781896 Energy of Supercell: -6467.545268934515 Unrelaxed Cell Volume: 8415.797759174047 Current Relaxed Cell Volume: 8207.41918851177 Current Relaxation Volume: 208.37857066227662 Current Cell: [[ 2.54143203e+01 0.00000000e+00 0.00000000e+00] [ 1.65869681e-07 1.79706613e+01 0.00000000e+00] [ 9.37316019e-07 -4.50129662e-06 1.79706612e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:26 -6744.500783* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -286.383422 Iterations: 132 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:59 -6744.500783* 0.0010 FIRE: 1 16:10:59 -6744.500783* 0.0009 FIRE: 2 16:10:59 -6744.500784* 0.0008 FIRE: 3 16:10:59 -6744.500785* 0.0005 FIRE: 4 16:10:59 -6744.500785* 0.0004 FIRE: 5 16:10:59 -6744.500786* 0.0003 FIRE: 6 16:10:59 -6744.500786* 0.0003 FIRE: 7 16:10:59 -6744.500786* 0.0002 FIRE: 8 16:10:59 -6744.500786* 0.0002 FIRE: 9 16:10:59 -6744.500786* 0.0002 FIRE: 10 16:10:59 -6744.500786* 0.0002 FIRE: 11 16:10:59 -6744.500786* 0.0002 FIRE: 12 16:10:59 -6744.500786* 0.0002 FIRE: 13 16:10:59 -6744.500786* 0.0002 FIRE: 14 16:10:59 -6744.500786* 0.0001 FIRE: 15 16:10:59 -6744.500786* 0.0001 FIRE: 16 16:10:59 -6744.500786* 0.0001 FIRE: 17 16:10:59 -6744.500786* 0.0001 FIRE: 18 16:10:59 -6744.500786* 0.0001 FIRE: 19 16:10:59 -6744.500786* 0.0001 FIRE: 20 16:10:59 -6744.500786* 0.0001 Optimization terminated successfully. Current function value: -286.383426 Iterations: 199 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -286.38342571983867 Vacancy Formation Energy (unrelaxed): 9.42790855531348 Unrelaxed Cell Volume: 8415.797759174047 Relaxed Cell Volume: 8207.41918851177 Relaxation Volume: 208.37857066227662 Relaxed Cell Vector: [25.414325488984325, 1.7116107738497763e-07, 17.970659399263084, 9.553044918991876e-07, -4.474524397251432e-06, 17.970659492565282] Unrelaxed Cell Vector: [20.340662635862827, 0.0, 20.340662635862827, 0.0, 0.0, 20.340662635862827] Relaxed Cell: [[ 2.54143255e+01 0.00000000e+00 0.00000000e+00] [ 1.71161077e-07 1.79706594e+01 0.00000000e+00] [ 9.55304492e-07 -4.47452440e-06 1.79706595e+01]] Unrelaxed Cell: [[20.34066264 0. 0. ] [ 0. 20.34066264 0. ] [ 0. 0. 20.34066264]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [9.427908555299837, 9.427908555291197, 9.42790855531348] Formation Energy By Size: [-97.90807694426803, -176.58391457918515, -286.38342571983867] Relaxation Volume By Size: [76.22451168559746, 131.39061124652926, 208.37857066227662] [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: [9.42790856 9.42790856] Fitting Results: (array([9.42790856e+00, 2.56404726e-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: [ -97.90807694 -176.58391458] Fitting Results: (array([ -284.65512012, 23343.38039717]), 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: [ 76.22451169 131.39061125] Fitting Results: (array([ 207.16822053, -16367.96360599]), 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: [9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -1.29990909e-08]), 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: [-176.58391458 -286.38342572] Fitting Results: (array([ -473.12905097, 64053.74945975]), 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: [131.39061125 208.37857066] Fitting Results: (array([ 339.31872211, -44912.47194641]), 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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -1.95309462e-09]), array([2.01366302e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -97.90807694 -176.58391458 -286.38342572] Fitting Results: (array([ -369.14752567, 35160.13466296]), array([1377.80203358]), 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: [ 76.22451169 131.39061125 208.37857066] Fitting Results: (array([ 266.4109695 , -24653.40656471]), array([677.36363339]), 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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -9.64699378e-08, 4.02926613e-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: [ -97.90807694 -176.58391458 -286.38342572] Fitting Results: (array([-6.70722688e+02, 2.82394719e+05, -1.05396446e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ 76.22451169 131.39061125 208.37857066] Fitting Results: (array([ 4.77863603e+02, -1.98004565e+05, 7.38998394e+05]), 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: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -5.10761786e-08, 9.44563289e-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: [ -97.90807694 -176.58391458 -286.38342572] Fitting Results: (array([-6.16503620e+02, 1.63654960e+05, -2.47076292e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ 76.22451169 131.39061125 208.37857066] Fitting Results: (array([ 4.39847327e+02, -1.14748920e+05, 1.73240171e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [9.42790856 9.42790856 9.42790856] Fitting Results: (array([ 9.42790856e+00, -3.60939413e-08, 3.06092484e-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: [ -97.90807694 -176.58391458 -286.38342572] Fitting Results: (array([-5.81198965e+02, 1.24464832e+05, -8.00668382e+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: [ 76.22451169 131.39061125 208.37857066] Fitting Results: (array([ 4.15093092e+02, -8.72703449e+04, 5.61397154e+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: [[9.427908555279327, 9.42790855535138], [9.427908555311628], [9.427908555426916], [9.42790855540619], [9.427908555392696]] Formation Energy Fits By Size: [[-284.6551201216537, -473.12905096693436], [-369.1475256658143], [-670.7226881434378], [-616.5036202541706], [-581.1989654424387]] Relaxation Volume Fits By Size: [[207.16822053352348, 339.318722109532], [266.41096950123267], [477.8636027940566], [439.84732656733456], [415.0930922792612]] [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" 9.42790855535138 "source-unit" "eV" "source-std-uncert-value" 3.3820197140152908e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "host-b" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "host-c" { "source-value" 2.905808947980404 "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" 9.427908555294012 "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" 2.905808947980404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.905808947980404 "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" -473.12905096693436 "source-unit" "eV" "source-std-uncert-value" 197.5936371765035 } "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" 2.905808947980404 "source-unit" "angstrom" } "host-b" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "host-c" { "source-value" 2.905808947980404 "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" 9.427908555294012 "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" 2.905808947980404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.905808947980404 "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" 339.318722109532 "source-unit" "angstrom^3" "source-std-uncert-value" 138.5448806845253 } "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" 2.905808947980404 "source-unit" "angstrom" } "host-b" { "source-value" 2.905808947980404 "source-unit" "angstrom" } "host-c" { "source-value" 2.905808947980404 "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" ] } } ]