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: Ni fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 [3.56183634698391] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.24734539 0. 0. ] [ 0. 14.24734539 0. ] [ 0. 0. 14.24734539]] Unrelaxed Cell Vector: [14.24734538793564, 0.0, 14.24734538793564, 0.0, 0.0, 14.24734538793564] Unrelaxed Cell Energy: -1008.6079603201238 Energy of Unrelaxed Cell With Vacancy: -1008.6079603201238 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:11 -1000.728211* 0.7779 FIRE: 1 14:23:11 -1000.801361* 0.6488 FIRE: 2 14:23:11 -1000.899503* 0.4142 FIRE: 3 14:23:11 -1000.963256* 0.1380 FIRE: 4 14:23:11 -1000.969777* 0.1669 FIRE: 5 14:23:11 -1000.973033* 0.1592 FIRE: 6 14:23:11 -1000.978848* 0.1443 FIRE: 7 14:23:11 -1000.985995* 0.1229 FIRE: 8 14:23:11 -1000.993016* 0.0963 FIRE: 9 14:23:11 -1000.998594* 0.0663 FIRE: 10 14:23:11 -1001.001940* 0.0349 FIRE: 11 14:23:11 -1001.003167* 0.0661 FIRE: 12 14:23:11 -1001.003199* 0.0974 FIRE: 13 14:23:11 -1001.003373* 0.0960 FIRE: 14 14:23:11 -1001.003708* 0.0930 FIRE: 15 14:23:11 -1001.004184* 0.0887 FIRE: 16 14:23:11 -1001.004769* 0.0831 FIRE: 17 14:23:11 -1001.005427* 0.0762 FIRE: 18 14:23:11 -1001.006118* 0.0682 FIRE: 19 14:23:11 -1001.006802* 0.0594 FIRE: 20 14:23:11 -1001.007506* 0.0488 FIRE: 21 14:23:11 -1001.008174* 0.0363 FIRE: 22 14:23:11 -1001.008747* 0.0224 FIRE: 23 14:23:11 -1001.009183* 0.0229 FIRE: 24 14:23:11 -1001.009496* 0.0274 FIRE: 25 14:23:11 -1001.009763* 0.0313 FIRE: 26 14:23:11 -1001.010093* 0.0321 FIRE: 27 14:23:11 -1001.010563* 0.0298 FIRE: 28 14:23:11 -1001.011146* 0.0276 FIRE: 29 14:23:11 -1001.011664* 0.0191 FIRE: 30 14:23:11 -1001.011835* 0.0068 FIRE: 31 14:23:11 -1001.011842* 0.0067 FIRE: 32 14:23:11 -1001.011857* 0.0064 FIRE: 33 14:23:11 -1001.011876* 0.0059 FIRE: 34 14:23:11 -1001.011899* 0.0054 FIRE: 35 14:23:11 -1001.011923* 0.0047 FIRE: 36 14:23:11 -1001.011945* 0.0040 FIRE: 37 14:23:11 -1001.011966* 0.0036 FIRE: 38 14:23:11 -1001.011985* 0.0033 FIRE: 39 14:23:12 -1001.012001* 0.0034 FIRE: 40 14:23:12 -1001.012016* 0.0034 FIRE: 41 14:23:12 -1001.012030* 0.0032 FIRE: 42 14:23:12 -1001.012042* 0.0026 FIRE: 43 14:23:12 -1001.012051* 0.0026 FIRE: 44 14:23:12 -1001.012054* 0.0035 FIRE: 45 14:23:12 -1001.012054* 0.0034 FIRE: 46 14:23:12 -1001.012055* 0.0033 FIRE: 47 14:23:12 -1001.012056* 0.0031 FIRE: 48 14:23:12 -1001.012057* 0.0028 FIRE: 49 14:23:12 -1001.012059* 0.0025 FIRE: 50 14:23:12 -1001.012060* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655465 Iterations: 455 Function evaluations: 785 Current VFE: 3.6554648556235634 Energy of Supercell: -1008.6079603201238 Unrelaxed Cell Volume: 2892.023769752098 Current Relaxed Cell Volume: 2890.3281531051657 Current Relaxation Volume: 1.6956166469321943 Current Cell: [[ 1.42445606e+01 0.00000000e+00 0.00000000e+00] [-7.11223997e-08 1.42445599e+01 0.00000000e+00] [-2.81485663e-07 4.22124937e-07 1.42445607e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:33 -1001.012621* 0.0031 FIRE: 1 14:23:33 -1001.012622* 0.0027 FIRE: 2 14:23:33 -1001.012625* 0.0019 FIRE: 3 14:23:33 -1001.012627* 0.0010 FIRE: 4 14:23:33 -1001.012629* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655457 Iterations: 156 Function evaluations: 343 Current VFE: 3.65545657631651 Energy of Supercell: -1008.6079603201238 Unrelaxed Cell Volume: 2892.023769752098 Current Relaxed Cell Volume: 2890.323248810877 Current Relaxation Volume: 1.7005209412209297 Current Cell: [[ 1.42445524e+01 0.00000000e+00 0.00000000e+00] [-7.29822320e-08 1.42445523e+01 0.00000000e+00] [-2.84397088e-07 4.36706452e-07 1.42445524e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:46 -1001.012629* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655457 Iterations: 116 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:53 -1001.012629* 0.0008 FIRE: 1 14:23:53 -1001.012629* 0.0007 FIRE: 2 14:23:53 -1001.012629* 0.0006 FIRE: 3 14:23:53 -1001.012630* 0.0004 FIRE: 4 14:23:53 -1001.012630* 0.0004 FIRE: 5 14:23:53 -1001.012630* 0.0004 FIRE: 6 14:23:53 -1001.012631* 0.0003 FIRE: 7 14:23:53 -1001.012631* 0.0002 FIRE: 8 14:23:53 -1001.012631* 0.0002 FIRE: 9 14:23:53 -1001.012631* 0.0002 FIRE: 10 14:23:53 -1001.012631* 0.0002 FIRE: 11 14:23:53 -1001.012631* 0.0001 FIRE: 12 14:23:53 -1001.012631* 0.0001 FIRE: 13 14:23:53 -1001.012631* 0.0001 FIRE: 14 14:23:53 -1001.012631* 0.0001 FIRE: 15 14:23:53 -1001.012631* 0.0001 FIRE: 16 14:23:53 -1001.012631* 0.0001 FIRE: 17 14:23:53 -1001.012631* 0.0000 FIRE: 18 14:23:53 -1001.012631* 0.0000 FIRE: 19 14:23:53 -1001.012631* 0.0000 FIRE: 20 14:23:53 -1001.012631* 0.0000 Optimization terminated successfully. Current function value: 3.655455 Iterations: 180 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.6554546111942727 Vacancy Formation Energy (unrelaxed): 3.9398748450004177 Unrelaxed Cell Volume: 2892.023769752098 Relaxed Cell Volume: 2890.323248810877 Relaxation Volume: 1.7005209412209297 Relaxed Cell Vector: [14.244549672459112, -7.48251711503868e-08, 14.244550151550627, -2.8879142981118157e-07, 4.4660932885630647e-07, 14.244550142981918] Unrelaxed Cell Vector: [14.24734538793564, 0.0, 14.24734538793564, 0.0, 0.0, 14.24734538793564] Relaxed Cell: [[ 1.42445497e+01 0.00000000e+00 0.00000000e+00] [-7.48251712e-08 1.42445502e+01 0.00000000e+00] [-2.88791430e-07 4.46609329e-07 1.42445501e+01]] Unrelaxed Cell: [[14.24734539 0. 0. ] [ 0. 14.24734539 0. ] [ 0. 0. 14.24734539]] Supercell Size: 5 Unrelaxed Cell: [[17.80918173 0. 0. ] [ 0. 17.80918173 0. ] [ 0. 0. 17.80918173]] Unrelaxed Cell Vector: [17.80918173491955, 0.0, 17.80918173491955, 0.0, 0.0, 17.80918173491955] Unrelaxed Cell Energy: -1969.937422500262 Energy of Unrelaxed Cell With Vacancy: -1969.937422500262 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:57 -1962.057673* 0.7779 FIRE: 1 14:23:57 -1962.130823* 0.6488 FIRE: 2 14:23:57 -1962.228958* 0.4142 FIRE: 3 14:23:57 -1962.292690* 0.1381 FIRE: 4 14:23:57 -1962.299210* 0.1671 FIRE: 5 14:23:57 -1962.302479* 0.1594 FIRE: 6 14:23:57 -1962.308319* 0.1445 FIRE: 7 14:23:57 -1962.315502* 0.1231 FIRE: 8 14:23:57 -1962.322569* 0.0966 FIRE: 9 14:23:57 -1962.328193* 0.0665 FIRE: 10 14:23:57 -1962.331569* 0.0351 FIRE: 11 14:23:57 -1962.332791* 0.0663 FIRE: 12 14:23:57 -1962.332767* 0.0976 FIRE: 13 14:23:57 -1962.332938* 0.0961 FIRE: 14 14:23:57 -1962.333268* 0.0932 FIRE: 15 14:23:57 -1962.333736* 0.0889 FIRE: 16 14:23:57 -1962.334314* 0.0832 FIRE: 17 14:23:57 -1962.334965* 0.0763 FIRE: 18 14:23:57 -1962.335650* 0.0684 FIRE: 19 14:23:57 -1962.336331* 0.0595 FIRE: 20 14:23:57 -1962.337037* 0.0489 FIRE: 21 14:23:57 -1962.337718* 0.0365 FIRE: 22 14:23:57 -1962.338318* 0.0225 FIRE: 23 14:23:57 -1962.338799* 0.0221 FIRE: 24 14:23:57 -1962.339177* 0.0268 FIRE: 25 14:23:57 -1962.339527* 0.0306 FIRE: 26 14:23:57 -1962.339957* 0.0316 FIRE: 27 14:23:57 -1962.340542* 0.0302 FIRE: 28 14:23:57 -1962.341262* 0.0280 FIRE: 29 14:23:57 -1962.341948* 0.0193 FIRE: 30 14:23:57 -1962.342331* 0.0082 FIRE: 31 14:23:57 -1962.342294* 0.0153 FIRE: 32 14:23:57 -1962.342323* 0.0146 FIRE: 33 14:23:57 -1962.342375* 0.0133 FIRE: 34 14:23:57 -1962.342443* 0.0113 FIRE: 35 14:23:57 -1962.342514* 0.0092 FIRE: 36 14:23:57 -1962.342580* 0.0069 FIRE: 37 14:23:57 -1962.342631* 0.0043 FIRE: 38 14:23:57 -1962.342664* 0.0039 FIRE: 39 14:23:57 -1962.342685* 0.0059 FIRE: 40 14:23:57 -1962.342700* 0.0074 FIRE: 41 14:23:57 -1962.342718* 0.0078 FIRE: 42 14:23:57 -1962.342747* 0.0070 FIRE: 43 14:23:57 -1962.342786* 0.0058 FIRE: 44 14:23:57 -1962.342818* 0.0036 FIRE: 45 14:23:57 -1962.342823* 0.0035 FIRE: 46 14:23:57 -1962.342824* 0.0034 FIRE: 47 14:23:57 -1962.342826* 0.0032 FIRE: 48 14:23:57 -1962.342829* 0.0030 FIRE: 49 14:23:57 -1962.342833* 0.0027 FIRE: 50 14:23:57 -1962.342837* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654423 Iterations: 395 Function evaluations: 697 Current VFE: 3.654422572034491 Energy of Supercell: -1969.937422500262 Unrelaxed Cell Volume: 5648.483925297075 Current Relaxed Cell Volume: 5646.787216751816 Current Relaxation Volume: 1.6967085452588435 Current Cell: [[ 1.78073986e+01 0.00000000e+00 0.00000000e+00] [ 5.41731678e-09 1.78073994e+01 0.00000000e+00] [-2.90100809e-07 1.68520623e-08 1.78073971e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:12 -1962.343125* 0.0028 FIRE: 1 14:24:12 -1962.343128* 0.0025 FIRE: 2 14:24:12 -1962.343134* 0.0019 FIRE: 3 14:24:12 -1962.343140* 0.0015 FIRE: 4 14:24:12 -1962.343147* 0.0012 FIRE: 5 14:24:12 -1962.343151* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654396 Iterations: 136 Function evaluations: 323 Current VFE: 3.6543962673672468 Energy of Supercell: -1969.937422500262 Unrelaxed Cell Volume: 5648.483925297075 Current Relaxed Cell Volume: 5646.780978031873 Current Relaxation Volume: 1.7029472652020559 Current Cell: [[ 1.78073920e+01 0.00000000e+00 0.00000000e+00] [ 5.56373956e-09 1.78073913e+01 0.00000000e+00] [-2.83495490e-07 1.72594223e-08 1.78073922e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:21 -1962.343151* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654396 Iterations: 107 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:33 -1962.343151* 0.0007 FIRE: 1 14:24:33 -1962.343152* 0.0007 FIRE: 2 14:24:33 -1962.343153* 0.0005 FIRE: 3 14:24:33 -1962.343154* 0.0005 FIRE: 4 14:24:33 -1962.343156* 0.0005 FIRE: 5 14:24:33 -1962.343157* 0.0005 FIRE: 6 14:24:33 -1962.343159* 0.0004 FIRE: 7 14:24:33 -1962.343160* 0.0002 FIRE: 8 14:24:33 -1962.343161* 0.0003 FIRE: 9 14:24:33 -1962.343162* 0.0002 FIRE: 10 14:24:33 -1962.343162* 0.0002 FIRE: 11 14:24:33 -1962.343162* 0.0001 FIRE: 12 14:24:33 -1962.343162* 0.0001 FIRE: 13 14:24:33 -1962.343162* 0.0001 FIRE: 14 14:24:33 -1962.343162* 0.0001 FIRE: 15 14:24:33 -1962.343162* 0.0001 FIRE: 16 14:24:33 -1962.343162* 0.0001 FIRE: 17 14:24:33 -1962.343162* 0.0001 FIRE: 18 14:24:33 -1962.343162* 0.0000 FIRE: 19 14:24:33 -1962.343162* 0.0000 FIRE: 20 14:24:33 -1962.343162* 0.0001 Optimization terminated successfully. Current function value: 3.654386 Iterations: 171 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.6543857639067028 Vacancy Formation Energy (unrelaxed): 3.939874845000759 Unrelaxed Cell Volume: 5648.483925297075 Relaxed Cell Volume: 5646.780978031873 Relaxation Volume: 1.7029472652020559 Relaxed Cell Vector: [17.80738933524396, 5.678367145368379e-09, 17.807389113368473, -2.77945899451376e-07, 1.7598157343701774e-08, 17.807388913512888] Unrelaxed Cell Vector: [17.80918173491955, 0.0, 17.80918173491955, 0.0, 0.0, 17.80918173491955] Relaxed Cell: [[ 1.78073893e+01 0.00000000e+00 0.00000000e+00] [ 5.67836715e-09 1.78073891e+01 0.00000000e+00] [-2.77945899e-07 1.75981573e-08 1.78073889e+01]] Unrelaxed Cell: [[17.80918173 0. 0. ] [ 0. 17.80918173 0. ] [ 0. 0. 17.80918173]] Supercell Size: 6 Unrelaxed Cell: [[21.37101808 0. 0. ] [ 0. 21.37101808 0. ] [ 0. 0. 21.37101808]] Unrelaxed Cell Vector: [21.37101808190346, 0.0, 21.37101808190346, 0.0, 0.0, 21.37101808190346] Unrelaxed Cell Energy: -3404.051866080309 Energy of Unrelaxed Cell With Vacancy: -3404.051866080309 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:40 -3396.172116* 0.7779 FIRE: 1 14:24:40 -3396.245266* 0.6488 FIRE: 2 14:24:40 -3396.343401* 0.4142 FIRE: 3 14:24:40 -3396.407134* 0.1381 FIRE: 4 14:24:40 -3396.413651* 0.1671 FIRE: 5 14:24:40 -3396.416919* 0.1594 FIRE: 6 14:24:40 -3396.422757* 0.1445 FIRE: 7 14:24:40 -3396.429938* 0.1231 FIRE: 8 14:24:40 -3396.437001* 0.0966 FIRE: 9 14:24:40 -3396.442622* 0.0665 FIRE: 10 14:24:40 -3396.445998* 0.0351 FIRE: 11 14:24:40 -3396.447225* 0.0663 FIRE: 12 14:24:40 -3396.447215* 0.0976 FIRE: 13 14:24:40 -3396.447386* 0.0962 FIRE: 14 14:24:40 -3396.447718* 0.0932 FIRE: 15 14:24:40 -3396.448188* 0.0889 FIRE: 16 14:24:40 -3396.448768* 0.0832 FIRE: 17 14:24:40 -3396.449421* 0.0764 FIRE: 18 14:24:40 -3396.450109* 0.0684 FIRE: 19 14:24:40 -3396.450792* 0.0595 FIRE: 20 14:24:40 -3396.451501* 0.0489 FIRE: 21 14:24:40 -3396.452182* 0.0365 FIRE: 22 14:24:40 -3396.452780* 0.0226 FIRE: 23 14:24:40 -3396.453258* 0.0222 FIRE: 24 14:24:40 -3396.453629* 0.0269 FIRE: 25 14:24:40 -3396.453971* 0.0307 FIRE: 26 14:24:40 -3396.454392* 0.0316 FIRE: 27 14:24:40 -3396.454974* 0.0302 FIRE: 28 14:24:40 -3396.455697* 0.0280 FIRE: 29 14:24:40 -3396.456399* 0.0194 FIRE: 30 14:24:40 -3396.456812* 0.0072 FIRE: 31 14:24:40 -3396.456818* 0.0155 FIRE: 32 14:24:40 -3396.456848* 0.0148 FIRE: 33 14:24:40 -3396.456904* 0.0135 FIRE: 34 14:24:40 -3396.456977* 0.0115 FIRE: 35 14:24:40 -3396.457057* 0.0094 FIRE: 36 14:24:40 -3396.457132* 0.0071 FIRE: 37 14:24:40 -3396.457196* 0.0045 FIRE: 38 14:24:40 -3396.457244* 0.0041 FIRE: 39 14:24:40 -3396.457283* 0.0060 FIRE: 40 14:24:40 -3396.457318* 0.0075 FIRE: 41 14:24:40 -3396.457360* 0.0079 FIRE: 42 14:24:40 -3396.457414* 0.0069 FIRE: 43 14:24:40 -3396.457480* 0.0057 FIRE: 44 14:24:40 -3396.457539* 0.0036 FIRE: 45 14:24:40 -3396.457569* 0.0041 FIRE: 46 14:24:40 -3396.457571* 0.0077 FIRE: 47 14:24:40 -3396.457575* 0.0074 FIRE: 48 14:24:40 -3396.457583* 0.0068 FIRE: 49 14:24:40 -3396.457593* 0.0059 FIRE: 50 14:24:40 -3396.457603* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654222 Iterations: 336 Function evaluations: 606 Current VFE: 3.6542216877464853 Energy of Supercell: -3404.051866080309 Unrelaxed Cell Volume: 9760.580222913337 Current Relaxed Cell Volume: 9758.88737671238 Current Relaxation Volume: 1.69284620095641 Current Cell: [[ 2.13697817e+01 0.00000000e+00 0.00000000e+00] [-6.90118942e-08 2.13697836e+01 0.00000000e+00] [ 1.22832551e-07 1.56936623e-07 2.13697822e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:03 -3396.457770* 0.0051 FIRE: 1 14:25:03 -3396.457777* 0.0043 FIRE: 2 14:25:03 -3396.457789* 0.0028 FIRE: 3 14:25:03 -3396.457801* 0.0022 FIRE: 4 14:25:03 -3396.457811* 0.0022 FIRE: 5 14:25:03 -3396.457821* 0.0020 FIRE: 6 14:25:03 -3396.457831* 0.0013 FIRE: 7 14:25:03 -3396.457838* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654154 Iterations: 141 Function evaluations: 334 Current VFE: 3.6541536185241057 Energy of Supercell: -3404.051866080309 Unrelaxed Cell Volume: 9760.580222913337 Current Relaxed Cell Volume: 9758.874932153563 Current Relaxation Volume: 1.7052907597735611 Current Cell: [[ 2.13697738e+01 0.00000000e+00 0.00000000e+00] [-7.10798964e-08 2.13697737e+01 0.00000000e+00] [ 1.20651783e-07 1.59117764e-07 2.13697727e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:18 -3396.457838* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654154 Iterations: 101 Function evaluations: 261 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:32 -3396.457838* 0.0007 FIRE: 1 14:25:32 -3396.457839* 0.0007 FIRE: 2 14:25:32 -3396.457840* 0.0007 FIRE: 3 14:25:32 -3396.457843* 0.0007 FIRE: 4 14:25:32 -3396.457845* 0.0006 FIRE: 5 14:25:32 -3396.457848* 0.0005 FIRE: 6 14:25:32 -3396.457850* 0.0005 FIRE: 7 14:25:32 -3396.457853* 0.0005 FIRE: 8 14:25:32 -3396.457855* 0.0005 FIRE: 9 14:25:32 -3396.457857* 0.0005 FIRE: 10 14:25:32 -3396.457859* 0.0003 FIRE: 11 14:25:32 -3396.457860* 0.0001 FIRE: 12 14:25:32 -3396.457860* 0.0003 FIRE: 13 14:25:32 -3396.457860* 0.0003 FIRE: 14 14:25:32 -3396.457860* 0.0002 FIRE: 15 14:25:32 -3396.457860* 0.0002 FIRE: 16 14:25:32 -3396.457860* 0.0001 FIRE: 17 14:25:32 -3396.457860* 0.0001 FIRE: 18 14:25:32 -3396.457860* 0.0001 FIRE: 19 14:25:32 -3396.457860* 0.0001 FIRE: 20 14:25:32 -3396.457860* 0.0001 Optimization terminated successfully. Current function value: 3.654131 Iterations: 193 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.6541310859151963 Vacancy Formation Energy (unrelaxed): 3.9398748450016683 Unrelaxed Cell Volume: 9760.580222913337 Relaxed Cell Volume: 9758.874932153563 Relaxation Volume: 1.7052907597735611 Relaxed Cell Vector: [21.369773270970562, -7.140581994942544e-08, 21.369772858945666, 1.217786540772508e-07, 1.6055299721891525e-07, 21.369771813237605] Unrelaxed Cell Vector: [21.37101808190346, 0.0, 21.37101808190346, 0.0, 0.0, 21.37101808190346] Relaxed Cell: [[ 2.13697733e+01 0.00000000e+00 0.00000000e+00] [-7.14058199e-08 2.13697729e+01 0.00000000e+00] [ 1.21778654e-07 1.60552997e-07 2.13697718e+01]] Unrelaxed Cell: [[21.37101808 0. 0. ] [ 0. 21.37101808 0. ] [ 0. 0. 21.37101808]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.9398748450004177, 3.939874845000759, 3.9398748450016683] Formation Energy By Size: [3.6554546111942727, 3.6543857639067028, 3.6541310859151963] Relaxation Volume By Size: [1.7005209412209297, 1.7029472652020559, 1.7052907597735611] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -4.46421260e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.65545461 3.65438576] Fitting Results: (array([3.65326435, 0.14017669]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.70052094 1.70294727] Fitting Results: (array([ 1.70549292, -0.31820642]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -2.70007595e-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: [3.65438576 3.65413109] Fitting Results: (array([3.65378125, 0.0755638 ]), 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: [1.70294727 1.70529076] Fitting Results: (array([ 1.70850985, -0.69532257]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.93987485 3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -1.01931007e-10]), array([1.75890157e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([3.65349169, 0.12374577]), array([1.4481399e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.70052094 1.70294727 1.70529076] Fitting Results: (array([ 1.7068198 , -0.41410628]), array([4.93312793e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.93987485 3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -1.24648014e-09, 3.97347256e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([ 3.65419888, -0.20466617, 1.14013088]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.70052094 1.70294727 1.70529076] Fitting Results: (array([ 1.71094736, -2.33089775, 6.6544266 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.93987485 3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -7.06030206e-10, 7.68074704e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([ 3.65407726, -0.04959183, 2.20388005]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.70052094 1.70294727 1.70529076] Fitting Results: (array([ 1.71023748, -1.42579919, 12.86304779]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.93987485 3.93987485 3.93987485] Fitting Results: (array([ 3.93987485e+00, -5.28501867e-10, 2.04797588e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([3.65399890e+00, 1.34738948e-03, 5.87637265e+00]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.70052094 1.70294727 1.70529076] Fitting Results: (array([ 1.70978013, -1.12849007, 34.29772065]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.9398748450011136, 3.9398748450029184], [3.9398748450019077], [3.939874845004375], [3.9398748450039514], [3.9398748450036756]] Formation Energy Fits By Size: [[3.6532643503590863, 3.653781253509282], [3.6534916900582273], [3.65419888386904], [3.6540772569347384], [3.6539988969409394]] Relaxation Volume Fits By Size: [[1.7054929165920885, 1.7085098457234311], [1.7068197952555124], [1.7109473646242506], [1.7102374833996679], [1.7097801316734693]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.9398748450029184 "source-unit" "eV" "source-std-uncert-value" 2.2532608909386956e-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" [ "fcc" ] } "host-a" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-c" { "source-value" 3.56183634698391 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9398748450005057 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56183634698391 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.653781253509282 "source-unit" "eV" "source-std-uncert-value" 0.0004182377743051476 } "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" [ "fcc" ] } "host-a" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-c" { "source-value" 3.56183634698391 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.9398748450005057 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56183634698391 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7085098457234311 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002656212431791072 } "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" [ "fcc" ] } "host-a" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-c" { "source-value" 3.56183634698391 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]