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: Al fcc EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 [4.050000405311585] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000162 0. 0. ] [ 0. 16.20000162 0. ] [ 0. 0. 16.20000162]] Unrelaxed Cell Vector: [16.20000162124634, 0.0, 16.20000162124634, 0.0, 0.0, 16.20000162124634] Unrelaxed Cell Energy: -860.1600048903665 Energy of Unrelaxed Cell With Vacancy: -860.1600048903665 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:48 -856.035498* 0.3849 FIRE: 1 16:36:48 -856.056832* 0.3636 FIRE: 2 16:36:48 -856.094622* 0.3219 FIRE: 3 16:36:48 -856.140254* 0.2616 FIRE: 4 16:36:48 -856.183503* 0.1858 FIRE: 5 16:36:48 -856.215354* 0.0996 FIRE: 6 16:36:48 -856.231197* 0.0859 FIRE: 7 16:36:48 -856.232932* 0.0852 FIRE: 8 16:36:48 -856.233675* 0.0838 FIRE: 9 16:36:48 -856.235100* 0.0810 FIRE: 10 16:36:48 -856.237093* 0.0770 FIRE: 11 16:36:48 -856.239496* 0.0717 FIRE: 12 16:36:48 -856.242120* 0.0654 FIRE: 13 16:36:48 -856.244770* 0.0581 FIRE: 14 16:36:48 -856.247257* 0.0500 FIRE: 15 16:36:48 -856.249624* 0.0404 FIRE: 16 16:36:48 -856.251604* 0.0295 FIRE: 17 16:36:48 -856.252956* 0.0224 FIRE: 18 16:36:48 -856.253622* 0.0356 FIRE: 19 16:36:48 -856.253830* 0.0453 FIRE: 20 16:36:48 -856.253902* 0.0447 FIRE: 21 16:36:48 -856.254042* 0.0436 FIRE: 22 16:36:48 -856.254243* 0.0420 FIRE: 23 16:36:48 -856.254496* 0.0399 FIRE: 24 16:36:48 -856.254787* 0.0374 FIRE: 25 16:36:48 -856.255104* 0.0343 FIRE: 26 16:36:48 -856.255432* 0.0309 FIRE: 27 16:36:48 -856.255788* 0.0267 FIRE: 28 16:36:48 -856.256154* 0.0217 FIRE: 29 16:36:48 -856.256502* 0.0158 FIRE: 30 16:36:48 -856.256800* 0.0095 FIRE: 31 16:36:48 -856.257024* 0.0116 FIRE: 32 16:36:48 -856.257177* 0.0131 FIRE: 33 16:36:48 -856.257293* 0.0136 FIRE: 34 16:36:48 -856.257427* 0.0145 FIRE: 35 16:36:48 -856.257623* 0.0162 FIRE: 36 16:36:48 -856.257876* 0.0151 FIRE: 37 16:36:48 -856.258107* 0.0109 FIRE: 38 16:36:48 -856.258174* 0.0042 FIRE: 39 16:36:48 -856.258177* 0.0041 FIRE: 40 16:36:48 -856.258183* 0.0040 FIRE: 41 16:36:48 -856.258191* 0.0038 FIRE: 42 16:36:48 -856.258201* 0.0035 FIRE: 43 16:36:48 -856.258211* 0.0032 FIRE: 44 16:36:48 -856.258222* 0.0028 FIRE: 45 16:36:48 -856.258231* 0.0024 FIRE: 46 16:36:48 -856.258240* 0.0019 FIRE: 47 16:36:48 -856.258248* 0.0014 FIRE: 48 16:36:48 -856.258254* 0.0011 FIRE: 49 16:36:48 -856.258258* 0.0010 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538303 Iterations: 183 Function evaluations: 403 Current VFE: 0.5383028261557001 Energy of Supercell: -860.1600048903665 Unrelaxed Cell Volume: 4251.5292764397955 Current Relaxed Cell Volume: 4243.843902038108 Current Relaxation Volume: 7.685374401687113 Current Cell: [[1.61902334e+01 0.00000000e+00 0.00000000e+00] [1.47991460e-05 1.61902357e+01 0.00000000e+00] [9.36747314e-05 3.77736822e-05 1.61902338e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:52 -856.261702* 0.0014 FIRE: 1 16:36:52 -856.261704* 0.0013 FIRE: 2 16:36:52 -856.261706* 0.0012 FIRE: 3 16:36:52 -856.261709* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538295 Iterations: 241 Function evaluations: 462 Current VFE: 0.5382953697608173 Energy of Supercell: -860.1600048903665 Unrelaxed Cell Volume: 4251.5292764397955 Current Relaxed Cell Volume: 4243.8398018349435 Current Relaxation Volume: 7.689474604851966 Current Cell: [[1.61902291e+01 0.00000000e+00 0.00000000e+00] [2.72424092e-05 1.61902295e+01 0.00000000e+00] [1.33416841e-06 5.29275213e-06 1.61902286e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:54 -856.261710* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538295 Iterations: 169 Function evaluations: 367 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:56 -856.261710* 0.0009 FIRE: 1 16:36:56 -856.261710* 0.0009 FIRE: 2 16:36:56 -856.261711* 0.0008 FIRE: 3 16:36:56 -856.261713* 0.0007 FIRE: 4 16:36:56 -856.261714* 0.0005 FIRE: 5 16:36:56 -856.261715* 0.0005 FIRE: 6 16:36:56 -856.261716* 0.0005 FIRE: 7 16:36:56 -856.261717* 0.0006 FIRE: 8 16:36:56 -856.261717* 0.0006 FIRE: 9 16:36:56 -856.261718* 0.0005 FIRE: 10 16:36:56 -856.261718* 0.0003 FIRE: 11 16:36:56 -856.261718* 0.0003 FIRE: 12 16:36:56 -856.261718* 0.0003 FIRE: 13 16:36:56 -856.261718* 0.0002 FIRE: 14 16:36:56 -856.261718* 0.0002 FIRE: 15 16:36:56 -856.261718* 0.0002 FIRE: 16 16:36:56 -856.261718* 0.0002 FIRE: 17 16:36:56 -856.261718* 0.0002 FIRE: 18 16:36:56 -856.261718* 0.0001 FIRE: 19 16:36:56 -856.261718* 0.0001 FIRE: 20 16:36:56 -856.261719* 0.0001 Optimization terminated successfully. Current function value: 0.538286 Iterations: 196 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5382863645617135 Vacancy Formation Energy (unrelaxed): 0.7645065040636609 Unrelaxed Cell Volume: 4251.5292764397955 Relaxed Cell Volume: 4243.8398018349435 Relaxation Volume: 7.689474604851966 Relaxed Cell Vector: [16.19021510606416, 2.6589953872840516e-05, 16.190214609986803, 1.3667734089892827e-06, 5.409312288538099e-06, 16.19021680797151] Unrelaxed Cell Vector: [16.20000162124634, 0.0, 16.20000162124634, 0.0, 0.0, 16.20000162124634] Relaxed Cell: [[1.61902151e+01 0.00000000e+00 0.00000000e+00] [2.65899539e-05 1.61902146e+01 0.00000000e+00] [1.36677341e-06 5.40931229e-06 1.61902168e+01]] Unrelaxed Cell: [[16.20000162 0. 0. ] [ 0. 16.20000162 0. ] [ 0. 0. 16.20000162]] Supercell Size: 5 Unrelaxed Cell: [[20.25000203 0. 0. ] [ 0. 20.25000203 0. ] [ 0. 0. 20.25000203]] Unrelaxed Cell Vector: [20.250002026557926, 0.0, 20.250002026557926, 0.0, 0.0, 20.250002026557926] Unrelaxed Cell Energy: -1680.000009551933 Energy of Unrelaxed Cell With Vacancy: -1680.000009551933 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -1675.875503* 0.3849 FIRE: 1 16:36:59 -1675.896837* 0.3636 FIRE: 2 16:36:59 -1675.934629* 0.3219 FIRE: 3 16:36:59 -1675.980268* 0.2616 FIRE: 4 16:36:59 -1676.023532* 0.1858 FIRE: 5 16:36:59 -1676.055413* 0.0996 FIRE: 6 16:36:59 -1676.071311* 0.0860 FIRE: 7 16:36:59 -1676.073136* 0.0853 FIRE: 8 16:36:59 -1676.073883* 0.0839 FIRE: 9 16:36:59 -1676.075316* 0.0811 FIRE: 10 16:36:59 -1676.077321* 0.0771 FIRE: 11 16:36:59 -1676.079740* 0.0718 FIRE: 12 16:36:59 -1676.082386* 0.0655 FIRE: 13 16:36:59 -1676.085061* 0.0582 FIRE: 14 16:36:59 -1676.087578* 0.0502 FIRE: 15 16:36:59 -1676.089987* 0.0407 FIRE: 16 16:36:59 -1676.092024* 0.0297 FIRE: 17 16:36:59 -1676.093457* 0.0224 FIRE: 18 16:36:59 -1676.094232* 0.0357 FIRE: 19 16:36:59 -1676.094580* 0.0454 FIRE: 20 16:36:59 -1676.094655* 0.0449 FIRE: 21 16:36:59 -1676.094802* 0.0438 FIRE: 22 16:36:59 -1676.095013* 0.0422 FIRE: 23 16:36:59 -1676.095279* 0.0401 FIRE: 24 16:36:59 -1676.095587* 0.0376 FIRE: 25 16:36:59 -1676.095924* 0.0346 FIRE: 26 16:36:59 -1676.096274* 0.0312 FIRE: 27 16:36:59 -1676.096659* 0.0270 FIRE: 28 16:36:59 -1676.097061* 0.0220 FIRE: 29 16:36:59 -1676.097454* 0.0162 FIRE: 30 16:36:59 -1676.097809* 0.0101 FIRE: 31 16:36:59 -1676.098103* 0.0122 FIRE: 32 16:36:59 -1676.098338* 0.0138 FIRE: 33 16:36:59 -1676.098548* 0.0144 FIRE: 34 16:36:59 -1676.098787* 0.0139 FIRE: 35 16:36:59 -1676.099098* 0.0155 FIRE: 36 16:36:59 -1676.099472* 0.0143 FIRE: 37 16:36:59 -1676.099821* 0.0098 FIRE: 38 16:36:59 -1676.099987* 0.0034 FIRE: 39 16:36:59 -1676.099893* 0.0087 FIRE: 40 16:36:59 -1676.099908* 0.0084 FIRE: 41 16:36:59 -1676.099935* 0.0079 FIRE: 42 16:36:59 -1676.099971* 0.0071 FIRE: 43 16:36:59 -1676.100010* 0.0061 FIRE: 44 16:36:59 -1676.100047* 0.0049 FIRE: 45 16:36:59 -1676.100079* 0.0037 FIRE: 46 16:36:59 -1676.100102* 0.0024 FIRE: 47 16:36:59 -1676.100119* 0.0031 FIRE: 48 16:36:59 -1676.100131* 0.0040 FIRE: 49 16:36:59 -1676.100142* 0.0044 FIRE: 50 16:36:59 -1676.100156* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538103 Iterations: 250 Function evaluations: 499 Current VFE: 0.5381028795666225 Energy of Supercell: -1680.000009551933 Unrelaxed Cell Volume: 8303.76811804648 Current Relaxed Cell Volume: 8296.098688827638 Current Relaxation Volume: 7.669429218842197 Current Cell: [[2.02437655e+01 0.00000000e+00 0.00000000e+00] [4.50750352e-05 2.02437657e+01 0.00000000e+00] [6.37288879e-05 1.90179162e-05 2.02437660e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:05 -1676.101907* 0.0035 FIRE: 1 16:37:05 -1676.101911* 0.0031 FIRE: 2 16:37:05 -1676.101918* 0.0025 FIRE: 3 16:37:05 -1676.101925* 0.0017 FIRE: 4 16:37:05 -1676.101931* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538079 Iterations: 263 Function evaluations: 503 Current VFE: 0.5380786178777726 Energy of Supercell: -1680.000009551933 Unrelaxed Cell Volume: 8303.76811804648 Current Relaxed Cell Volume: 8296.11018562631 Current Relaxation Volume: 7.657932420170255 Current Cell: [[2.02437750e+01 0.00000000e+00 0.00000000e+00] [6.36374976e-06 2.02437745e+01 0.00000000e+00] [3.99341574e-06 3.28843394e-05 2.02437758e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:12 -1676.101931* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538079 Iterations: 170 Function evaluations: 373 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -1676.101931* 0.0008 FIRE: 1 16:37:17 -1676.101931* 0.0007 FIRE: 2 16:37:17 -1676.101932* 0.0006 FIRE: 3 16:37:17 -1676.101933* 0.0006 FIRE: 4 16:37:17 -1676.101935* 0.0005 FIRE: 5 16:37:17 -1676.101936* 0.0005 FIRE: 6 16:37:17 -1676.101937* 0.0004 FIRE: 7 16:37:17 -1676.101938* 0.0004 FIRE: 8 16:37:17 -1676.101939* 0.0003 FIRE: 9 16:37:17 -1676.101940* 0.0002 FIRE: 10 16:37:17 -1676.101941* 0.0001 FIRE: 11 16:37:17 -1676.101941* 0.0002 FIRE: 12 16:37:17 -1676.101941* 0.0002 FIRE: 13 16:37:17 -1676.101941* 0.0002 FIRE: 14 16:37:17 -1676.101941* 0.0001 FIRE: 15 16:37:17 -1676.101941* 0.0001 FIRE: 16 16:37:17 -1676.101941* 0.0001 FIRE: 17 16:37:17 -1676.101941* 0.0001 FIRE: 18 16:37:17 -1676.101941* 0.0001 FIRE: 19 16:37:17 -1676.101941* 0.0001 FIRE: 20 16:37:17 -1676.101941* 0.0001 Optimization terminated successfully. Current function value: 0.538069 Iterations: 219 Function evaluations: 495 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5380685525803983 Vacancy Formation Energy (unrelaxed): 0.7645065040660484 Unrelaxed Cell Volume: 8303.76811804648 Relaxed Cell Volume: 8296.11018562631 Relaxation Volume: 7.657932420170255 Relaxed Cell Vector: [20.24377219751225, 8.08527281539227e-06, 20.243774117367234, 6.025227439166901e-06, 2.504390489463308e-06, 20.243772858059106] Unrelaxed Cell Vector: [20.250002026557926, 0.0, 20.250002026557926, 0.0, 0.0, 20.250002026557926] Relaxed Cell: [[2.02437722e+01 0.00000000e+00 0.00000000e+00] [8.08527282e-06 2.02437741e+01 0.00000000e+00] [6.02522744e-06 2.50439049e-06 2.02437729e+01]] Unrelaxed Cell: [[20.25000203 0. 0. ] [ 0. 20.25000203 0. ] [ 0. 0. 20.25000203]] Supercell Size: 6 Unrelaxed Cell: [[24.30000243 0. 0. ] [ 0. 24.30000243 0. ] [ 0. 0. 24.30000243]] Unrelaxed Cell Vector: [24.30000243186951, 0.0, 24.30000243186951, 0.0, 0.0, 24.30000243186951] Unrelaxed Cell Energy: -2903.0400165072942 Energy of Unrelaxed Cell With Vacancy: -2903.0400165072942 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:23 -2898.915510* 0.3849 FIRE: 1 16:37:23 -2898.936844* 0.3636 FIRE: 2 16:37:23 -2898.974636* 0.3219 FIRE: 3 16:37:23 -2899.020275* 0.2616 FIRE: 4 16:37:23 -2899.063539* 0.1858 FIRE: 5 16:37:23 -2899.095422* 0.0996 FIRE: 6 16:37:23 -2899.111322* 0.0860 FIRE: 7 16:37:23 -2899.113151* 0.0853 FIRE: 8 16:37:23 -2899.113898* 0.0839 FIRE: 9 16:37:23 -2899.115332* 0.0811 FIRE: 10 16:37:23 -2899.117338* 0.0771 FIRE: 11 16:37:23 -2899.119758* 0.0719 FIRE: 12 16:37:23 -2899.122405* 0.0655 FIRE: 13 16:37:23 -2899.125082* 0.0582 FIRE: 14 16:37:23 -2899.127602* 0.0502 FIRE: 15 16:37:23 -2899.130014* 0.0407 FIRE: 16 16:37:23 -2899.132056* 0.0297 FIRE: 17 16:37:23 -2899.133496* 0.0224 FIRE: 18 16:37:23 -2899.134283* 0.0357 FIRE: 19 16:37:23 -2899.134648* 0.0455 FIRE: 20 16:37:23 -2899.134724* 0.0449 FIRE: 21 16:37:23 -2899.134871* 0.0438 FIRE: 22 16:37:23 -2899.135084* 0.0422 FIRE: 23 16:37:23 -2899.135353* 0.0402 FIRE: 24 16:37:23 -2899.135664* 0.0376 FIRE: 25 16:37:23 -2899.136004* 0.0346 FIRE: 26 16:37:23 -2899.136358* 0.0312 FIRE: 27 16:37:23 -2899.136749* 0.0270 FIRE: 28 16:37:23 -2899.137159* 0.0220 FIRE: 29 16:37:23 -2899.137562* 0.0162 FIRE: 30 16:37:23 -2899.137930* 0.0101 FIRE: 31 16:37:23 -2899.138242* 0.0122 FIRE: 32 16:37:23 -2899.138499* 0.0138 FIRE: 33 16:37:23 -2899.138738* 0.0145 FIRE: 34 16:37:23 -2899.139014* 0.0139 FIRE: 35 16:37:23 -2899.139369* 0.0155 FIRE: 36 16:37:23 -2899.139797* 0.0142 FIRE: 37 16:37:23 -2899.140208* 0.0097 FIRE: 38 16:37:23 -2899.140441* 0.0032 FIRE: 39 16:37:23 -2899.140413* 0.0085 FIRE: 40 16:37:23 -2899.140428* 0.0082 FIRE: 41 16:37:23 -2899.140456* 0.0076 FIRE: 42 16:37:23 -2899.140493* 0.0068 FIRE: 43 16:37:23 -2899.140534* 0.0058 FIRE: 44 16:37:23 -2899.140574* 0.0047 FIRE: 45 16:37:23 -2899.140608* 0.0034 FIRE: 46 16:37:23 -2899.140635* 0.0021 FIRE: 47 16:37:23 -2899.140657* 0.0030 FIRE: 48 16:37:23 -2899.140675* 0.0039 FIRE: 49 16:37:23 -2899.140694* 0.0043 FIRE: 50 16:37:23 -2899.140718* 0.0039 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538288 Iterations: 176 Function evaluations: 386 Current VFE: 0.538287979967663 Energy of Supercell: -2903.0400165072942 Unrelaxed Cell Volume: 14348.911307984306 Current Relaxed Cell Volume: 14341.244530825748 Current Relaxation Volume: 7.666777158558034 Current Cell: [[2.42956743e+01 0.00000000e+00 0.00000000e+00] [8.83274164e-05 2.42956726e+01 0.00000000e+00] [3.64441232e-05 1.03106081e-05 2.42956744e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:30 -2899.141729* 0.0036 FIRE: 1 16:37:30 -2899.141734* 0.0033 FIRE: 2 16:37:30 -2899.141744* 0.0026 FIRE: 3 16:37:30 -2899.141756* 0.0017 FIRE: 4 16:37:30 -2899.141766* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538251 Iterations: 186 Function evaluations: 398 Current VFE: 0.538250626910667 Energy of Supercell: -2903.0400165072942 Unrelaxed Cell Volume: 14348.911307984306 Current Relaxed Cell Volume: 14341.258716248358 Current Relaxation Volume: 7.65259173594859 Current Cell: [[2.42956816e+01 0.00000000e+00 0.00000000e+00] [2.91870125e-06 2.42956819e+01 0.00000000e+00] [4.24941314e-05 1.09557764e-05 2.42956818e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:35 -2899.141766* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.538251 Iterations: 163 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:41 -2899.141766* 0.0007 FIRE: 1 16:37:41 -2899.141767* 0.0006 FIRE: 2 16:37:41 -2899.141770* 0.0006 FIRE: 3 16:37:41 -2899.141774* 0.0005 FIRE: 4 16:37:41 -2899.141778* 0.0005 FIRE: 5 16:37:41 -2899.141783* 0.0005 FIRE: 6 16:37:41 -2899.141789* 0.0005 FIRE: 7 16:37:41 -2899.141795* 0.0004 FIRE: 8 16:37:41 -2899.141802* 0.0004 FIRE: 9 16:37:41 -2899.141809* 0.0003 FIRE: 10 16:37:41 -2899.141817* 0.0003 FIRE: 11 16:37:41 -2899.141824* 0.0002 FIRE: 12 16:37:41 -2899.141830* 0.0003 FIRE: 13 16:37:41 -2899.141834* 0.0003 FIRE: 14 16:37:41 -2899.141835* 0.0002 FIRE: 15 16:37:41 -2899.141835* 0.0002 FIRE: 16 16:37:41 -2899.141835* 0.0002 FIRE: 17 16:37:41 -2899.141835* 0.0002 FIRE: 18 16:37:41 -2899.141835* 0.0002 FIRE: 19 16:37:41 -2899.141836* 0.0002 FIRE: 20 16:37:41 -2899.141836* 0.0002 Optimization terminated successfully. Current function value: 0.538181 Iterations: 210 Function evaluations: 479 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5381807868416217 Vacancy Formation Energy (unrelaxed): 0.7645065040642294 Unrelaxed Cell Volume: 14348.911307984306 Relaxed Cell Volume: 14341.258716248358 Relaxation Volume: 7.65259173594859 Relaxed Cell Vector: [24.295685810250536, 4.029669987180456e-06, 24.295681300603782, 2.5145684075596367e-06, 1.5714747188719695e-05, 24.295679733755414] Unrelaxed Cell Vector: [24.30000243186951, 0.0, 24.30000243186951, 0.0, 0.0, 24.30000243186951] Relaxed Cell: [[2.42956858e+01 0.00000000e+00 0.00000000e+00] [4.02966999e-06 2.42956813e+01 0.00000000e+00] [2.51456841e-06 1.57147472e-05 2.42956797e+01]] Unrelaxed Cell: [[24.30000243 0. 0. ] [ 0. 24.30000243 0. ] [ 0. 0. 24.30000243]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7645065040636609, 0.7645065040660484, 0.7645065040642294] Formation Energy By Size: [0.5382863645617135, 0.5380685525803983, 0.5381807868416217] Relaxation Volume By Size: [7.689474604851966, 7.657932420170255, 7.65259173594859] [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: [0.7645065 0.7645065] Fitting Results: (array([ 7.64506504e-01, -3.13112473e-10]), 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: [0.53828636 0.53806855] Fitting Results: (array([0.53784003, 0.02856551]), 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: [7.6894746 7.65793242] Fitting Results: (array([7.62483898, 4.13667996]), 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: [0.7645065 0.7645065] Fitting Results: (array([7.64506504e-01, 5.39735675e-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: [0.53806855 0.53818079] Fitting Results: (array([ 0.53833495, -0.03330028]), 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: [7.65793242 7.65259174] Fitting Results: (array([7.64525563, 1.58459862]), 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: [0.7645065 0.7645065 0.7645065] Fitting Results: (array([ 7.64506504e-01, -9.62629101e-11]), array([2.52293014e-24]), 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: [0.53828636 0.53806855 0.53818079] Fitting Results: (array([0.5380577 , 0.01283317]), array([1.32761801e-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: [7.6894746 7.65793242 7.65259174] Fitting Results: (array([7.63381845, 3.48769094]), array([2.25923371e-05]), 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: [0.7645065 0.7645065 0.7645065] Fitting Results: (array([ 7.64506504e-01, 4.23850941e-09, -1.50488067e-08]), 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: [0.53828636 0.53806855 0.53818079] Fitting Results: (array([ 0.53873483, -0.30161586, 1.09165653]), 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: [7.6894746 7.65793242 7.65259174] Fitting Results: (array([ 7.6617512 , -9.48393028, 45.0329119 ]), 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: [0.7645065 0.7645065 0.7645065] Fitting Results: (array([ 7.64506504e-01, 2.19165338e-09, -2.90894364e-08]), 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: [0.53828636 0.53806855 0.53818079] Fitting Results: (array([ 0.53861837, -0.15313473, 2.11017883]), 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: [7.6894746 7.65793242 7.65259174] Fitting Results: (array([ 7.65694718, -3.35880091, 87.04889734]), 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: [0.7645065 0.7645065 0.7645065] Fitting Results: (array([ 7.64506504e-01, 1.51929681e-09, -7.75633722e-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: [0.53828636 0.53806855 0.53818079] Fitting Results: (array([ 0.53854334, -0.10436127, 5.62652998]), 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: [7.6894746 7.65793242 7.65259174] Fitting Results: (array([ 7.65385212, -1.34680261, 232.10508215]), 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: [[0.7645065040685529, 0.7645065040617309], [0.7645065040655525], [0.7645065040562186], [0.7645065040578239], [0.7645065040588578]] Formation Energy Fits By Size: [[0.5378400285344279, 0.5383349547828629], [0.5380577025500997], [0.5387348289703398], [0.5386183731849961], [0.5385433447822034]] Relaxation Volume Fits By Size: [[7.624838980504191, 7.645255631248504], [7.633818448390842], [7.661751203373043], [7.6569471803412545], [7.653852115772417]] [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" 0.7645065040617309 "source-unit" "eV" "source-std-uncert-value" 6.984006904531292e-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" 4.050000405311585 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000405311585 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000191039014 "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" 4.050000405311585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000405311585 "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" [ "Al" ] } } { "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" 0.5383349547828629 "source-unit" "eV" "source-std-uncert-value" 0.0004059273346974268 } "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" 4.050000405311585 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000405311585 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000191039014 "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" 4.050000405311585 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000405311585 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 7.645255631248504 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01652199291071841 } "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" 4.050000405311585 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000405311585 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000405311585 "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" [ "Al" ] } } ]