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: Co hcp EAM_Dynamo_Zhou_Johnson_Co__MO_924630542818_004 [2.4874942678700003, 4.19343905557] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.43747134 0. 0. ] [-6.21873567 10.77116614 0. ] [ 0. 0. 20.96719528]] Unrelaxed Cell Vector: [12.437471339350001, -6.2187356696750005, 10.771166138717966, 0.0, 0.0, 20.96719527785] Unrelaxed Cell Energy: -1100.49246204 Energy of Unrelaxed Cell With Vacancy: -1100.49246204 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:55:58 -1094.175902 0.3437 FIRE: 1 13:55:58 -1094.185316 0.3118 FIRE: 2 13:55:58 -1094.200659 0.2514 FIRE: 3 13:55:58 -1094.216162 0.1708 FIRE: 4 13:55:58 -1094.227305 0.0799 FIRE: 5 13:55:58 -1094.231851 0.0695 FIRE: 6 13:55:58 -1094.231492 0.0894 FIRE: 7 13:55:58 -1094.231856 0.0862 FIRE: 8 13:55:58 -1094.232534 0.0798 FIRE: 9 13:55:58 -1094.233434 0.0707 FIRE: 10 13:55:58 -1094.234436 0.0590 FIRE: 11 13:55:58 -1094.235407 0.0452 FIRE: 12 13:55:58 -1094.236223 0.0299 FIRE: 13 13:55:58 -1094.236787 0.0163 FIRE: 14 13:55:58 -1094.237063 0.0111 FIRE: 15 13:55:58 -1094.237001 0.0216 FIRE: 16 13:55:58 -1094.237010 0.0214 FIRE: 17 13:55:58 -1094.237027 0.0208 FIRE: 18 13:55:58 -1094.237051 0.0200 FIRE: 19 13:55:58 -1094.237082 0.0189 FIRE: 20 13:55:58 -1094.237118 0.0176 FIRE: 21 13:55:58 -1094.237156 0.0161 FIRE: 22 13:55:58 -1094.237196 0.0144 FIRE: 23 13:55:58 -1094.237240 0.0124 FIRE: 24 13:55:58 -1094.237284 0.0100 FIRE: 25 13:55:58 -1094.237326 0.0072 FIRE: 26 13:55:58 -1094.237362 0.0047 FIRE: 27 13:55:58 -1094.237389 0.0046 FIRE: 28 13:55:58 -1094.237407 0.0049 FIRE: 29 13:55:58 -1094.237420 0.0068 FIRE: 30 13:55:58 -1094.237436 0.0078 FIRE: 31 13:55:58 -1094.237461 0.0079 FIRE: 32 13:55:58 -1094.237497 0.0072 FIRE: 33 13:55:58 -1094.237539 0.0054 FIRE: 34 13:55:58 -1094.237570 0.0034 FIRE: 35 13:55:58 -1094.237577 0.0027 FIRE: 36 13:55:58 -1094.237578 0.0025 FIRE: 37 13:55:58 -1094.237579 0.0023 FIRE: 38 13:55:58 -1094.237582 0.0020 FIRE: 39 13:55:58 -1094.237585 0.0016 FIRE: 40 13:55:58 -1094.237587 0.0013 FIRE: 41 13:55:58 -1094.237589 0.0012 FIRE: 42 13:55:58 -1094.237591 0.0011 FIRE: 43 13:55:58 -1094.237592 0.0010 FIRE: 44 13:55:58 -1094.237593 0.0014 FIRE: 45 13:55:58 -1094.237593 0.0016 FIRE: 46 13:55:58 -1094.237594 0.0015 FIRE: 47 13:55:58 -1094.237595 0.0012 FIRE: 48 13:55:58 -1094.237595 0.0007 Relaxation Completed. Steps: 48 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.183117977871 Energy of Supercell: -1100.49246204 Unrelaxed Cell Volume: 2808.89275327 Current Relaxed Cell Volume: 2776.29503191 Current Relaxation Volume: 32.5977213563 Current Cell: [[ 1.25543640e+01 0.00000000e+00 0.00000000e+00] [-6.26394168e+00 1.08512833e+01 0.00000000e+00] [ 1.65849135e-04 -8.31752606e-06 2.03793252e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:56:11 -1096.273610 0.1065 FIRE: 1 13:56:11 -1096.274428 0.0955 FIRE: 2 13:56:11 -1096.275862 0.0759 FIRE: 3 13:56:11 -1096.277251 0.0524 FIRE: 4 13:56:11 -1096.278391 0.0353 FIRE: 5 13:56:11 -1096.278978 0.0362 FIRE: 6 13:56:11 -1096.278930 0.0434 FIRE: 7 13:56:11 -1096.278979 0.0429 FIRE: 8 13:56:11 -1096.278985 0.0415 FIRE: 9 13:56:11 -1096.278992 0.0387 FIRE: 10 13:56:11 -1096.279053 0.0346 FIRE: 11 13:56:11 -1096.279127 0.0294 FIRE: 12 13:56:11 -1096.279143 0.0234 FIRE: 13 13:56:11 -1096.279180 0.0190 FIRE: 14 13:56:11 -1096.279201 0.0169 FIRE: 15 13:56:11 -1096.279295 0.0141 FIRE: 16 13:56:11 -1096.279217 0.0103 FIRE: 17 13:56:11 -1096.279239 0.0131 FIRE: 18 13:56:11 -1096.279218 0.0161 FIRE: 19 13:56:11 -1096.279221 0.0159 FIRE: 20 13:56:11 -1096.279227 0.0153 FIRE: 21 13:56:11 -1096.279234 0.0145 FIRE: 22 13:56:11 -1096.279244 0.0134 FIRE: 23 13:56:11 -1096.279255 0.0121 FIRE: 24 13:56:11 -1096.279297 0.0107 FIRE: 25 13:56:11 -1096.279338 0.0091 FIRE: 26 13:56:11 -1096.279320 0.0074 FIRE: 27 13:56:11 -1096.279301 0.0056 FIRE: 28 13:56:11 -1096.279311 0.0044 FIRE: 29 13:56:11 -1096.279259 0.0042 FIRE: 30 13:56:11 -1096.279235 0.0052 FIRE: 31 13:56:11 -1096.279210 0.0063 FIRE: 32 13:56:11 -1096.279127 0.0067 FIRE: 33 13:56:11 -1096.279106 0.0062 FIRE: 34 13:56:11 -1096.279056 0.0047 FIRE: 35 13:56:11 -1096.279035 0.0043 FIRE: 36 13:56:11 -1096.279010 0.0031 FIRE: 37 13:56:11 -1096.278980 0.0031 FIRE: 38 13:56:11 -1096.278981 0.0029 FIRE: 39 13:56:11 -1096.278982 0.0025 FIRE: 40 13:56:11 -1096.279012 0.0020 FIRE: 41 13:56:11 -1096.279043 0.0015 FIRE: 42 13:56:11 -1096.279044 0.0008 Relaxation Completed. Steps: 42 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -0.18986833537 Energy of Supercell: -1100.49246204 Unrelaxed Cell Volume: 2808.89275327 Current Relaxed Cell Volume: 2778.7047271 Current Relaxation Volume: 30.1880261692 Current Cell: [[ 1.25641976e+01 0.00000000e+00 0.00000000e+00] [-6.27601323e+00 1.08560721e+01 0.00000000e+00] [ 1.58855923e-04 -8.66252187e-06 2.03720589e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:56:24 -1096.280331 0.0062 FIRE: 1 13:56:24 -1096.280283 0.0057 FIRE: 2 13:56:24 -1096.280274 0.0047 FIRE: 3 13:56:24 -1096.280271 0.0036 FIRE: 4 13:56:24 -1096.280269 0.0025 FIRE: 5 13:56:24 -1096.280355 0.0021 FIRE: 6 13:56:24 -1096.280256 0.0022 FIRE: 7 13:56:24 -1096.280208 0.0020 FIRE: 8 13:56:24 -1096.280211 0.0012 FIRE: 9 13:56:24 -1096.280211 0.0012 FIRE: 10 13:56:24 -1096.280211 0.0012 FIRE: 11 13:56:24 -1096.280211 0.0011 FIRE: 12 13:56:24 -1096.280211 0.0010 FIRE: 13 13:56:24 -1096.280212 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.190422 Iterations: 420 Function evaluations: 792 Current VFE: -0.190421626876 Energy of Supercell: -1100.49246204 Unrelaxed Cell Volume: 2808.89275327 Current Relaxed Cell Volume: 2779.33653346 Current Relaxation Volume: 29.5562198046 Current Cell: [[ 1.25626239e+01 0.00000000e+00 0.00000000e+00] [-6.28087007e+00 1.08590143e+01 0.00000000e+00] [ 1.56439439e-04 -8.85828884e-06 2.03737219e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:56:32 -1096.280914 0.0028 FIRE: 1 13:56:32 -1096.280771 0.0026 FIRE: 2 13:56:32 -1096.280754 0.0024 FIRE: 3 13:56:32 -1096.280770 0.0021 FIRE: 4 13:56:32 -1096.280668 0.0017 FIRE: 5 13:56:32 -1096.280684 0.0015 FIRE: 6 13:56:32 -1096.280578 0.0014 FIRE: 7 13:56:32 -1096.280466 0.0012 FIRE: 8 13:56:32 -1096.280289 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.190016 Iterations: 525 Function evaluations: 976 Current VFE: -0.19001601224 Energy of Supercell: -1100.49246204 Unrelaxed Cell Volume: 2808.89275327 Current Relaxed Cell Volume: 2779.33055772 Current Relaxation Volume: 29.5621955512 Current Cell: [[ 1.25646472e+01 0.00000000e+00 0.00000000e+00] [-6.28400849e+00 1.08579617e+01 0.00000000e+00] [ 1.53958348e-04 -9.21609623e-06 2.03723721e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 13:56:42 -1096.280508 0.0019 FIRE: 1 13:56:42 -1096.280510 0.0018 FIRE: 2 13:56:42 -1096.280513 0.0016 FIRE: 3 13:56:42 -1096.280518 0.0014 FIRE: 4 13:56:42 -1096.280523 0.0011 FIRE: 5 13:56:42 -1096.280587 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.190220 Iterations: 508 Function evaluations: 931 Current VFE: -0.190219659474 Energy of Supercell: -1100.49246204 Unrelaxed Cell Volume: 2808.89275327 Current Relaxed Cell Volume: 2779.44576383 Current Relaxation Volume: 29.4469894367 Current Cell: [[ 1.25646048e+01 0.00000000e+00 0.00000000e+00] [-6.28402300e+00 1.08585631e+01 0.00000000e+00] [ 1.50395248e-04 -9.74832035e-06 2.03721568e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 13:56:51 -1096.280712 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.190220 Iterations: 274 Function evaluations: 569 Step Time Energy fmax FIRE: 0 13:56:57 -1096.280712 0.0010 FIRE: 1 13:56:57 -1096.280712 0.0009 FIRE: 2 13:56:57 -1096.280713 0.0008 FIRE: 3 13:56:57 -1096.280713 0.0007 FIRE: 4 13:56:57 -1096.280714 0.0006 FIRE: 5 13:56:57 -1096.280714 0.0006 FIRE: 6 13:56:57 -1096.280715 0.0005 FIRE: 7 13:56:57 -1096.280715 0.0004 FIRE: 8 13:56:57 -1096.280686 0.0003 FIRE: 9 13:56:57 -1096.280656 0.0002 FIRE: 10 13:56:57 -1096.280656 0.0002 FIRE: 11 13:56:57 -1096.280656 0.0002 FIRE: 12 13:56:57 -1096.280656 0.0001 FIRE: 13 13:56:57 -1096.280656 0.0001 FIRE: 14 13:56:57 -1096.280656 0.0001 FIRE: 15 13:56:57 -1096.280656 0.0001 FIRE: 16 13:56:57 -1096.280656 0.0001 FIRE: 17 13:56:57 -1096.280656 0.0001 FIRE: 18 13:56:57 -1096.280656 0.0001 FIRE: 19 13:56:57 -1096.280656 0.0001 Optimization terminated successfully. Current function value: -0.190296 Iterations: 460 Function evaluations: 919 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.190295969926 Vacancy Formation Energy (unrelaxed): 1.91459052016 Unrelaxed Cell Volume: 2808.89275327 Relaxed Cell Volume: 2779.44576383 Relaxation Volume: 29.4469894367 Relaxed Cell Vector: [12.564429099175147, -6.282659345644866, 10.859216469249455, 0.00015105644157956474, -9.786783960164632e-06, 20.371965521439257] Unrelaxed Cell Vector: [12.437471339350001, -6.2187356696750005, 10.771166138717966, 0.0, 0.0, 20.96719527785] Relaxed Cell: [[ 1.25644291e+01 0.00000000e+00 0.00000000e+00] [-6.28265935e+00 1.08592165e+01 0.00000000e+00] [ 1.51056442e-04 -9.78678396e-06 2.03719655e+01]] Unrelaxed Cell: [[12.43747134 0. 0. ] [-6.21873567 10.77116614 0. ] [ 0. 0. 20.96719528]] Supercell Size: 6 Unrelaxed Cell: [[14.92496561 0. 0. ] [-7.4624828 12.92539937 0. ] [ 0. 0. 25.16063433]] Unrelaxed Cell Vector: [14.924965607220003, -7.462482803610001, 12.92539936646156, 0.0, 0.0, 25.16063433342] Unrelaxed Cell Energy: -1901.6509744 Energy of Unrelaxed Cell With Vacancy: -1901.6509744 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:57:06 -1895.334414 0.3437 FIRE: 1 13:57:06 -1895.343829 0.3118 FIRE: 2 13:57:06 -1895.359176 0.2515 FIRE: 3 13:57:06 -1895.375054 0.1705 FIRE: 4 13:57:06 -1895.385876 0.0801 FIRE: 5 13:57:06 -1895.390600 0.0746 FIRE: 6 13:57:06 -1895.390704 0.0885 FIRE: 7 13:57:06 -1895.391108 0.0852 FIRE: 8 13:57:06 -1895.391862 0.0787 FIRE: 9 13:57:06 -1895.392873 0.0693 FIRE: 10 13:57:06 -1895.394011 0.0572 FIRE: 11 13:57:06 -1895.395137 0.0429 FIRE: 12 13:57:06 -1895.396117 0.0313 FIRE: 13 13:57:06 -1895.396848 0.0216 FIRE: 14 13:57:06 -1895.397298 0.0139 FIRE: 15 13:57:06 -1895.397391 0.0258 FIRE: 16 13:57:06 -1895.397401 0.0256 FIRE: 17 13:57:06 -1895.397420 0.0250 FIRE: 18 13:57:06 -1895.397448 0.0242 FIRE: 19 13:57:06 -1895.397482 0.0232 FIRE: 20 13:57:06 -1895.397523 0.0219 FIRE: 21 13:57:06 -1895.397568 0.0205 FIRE: 22 13:57:06 -1895.397615 0.0188 FIRE: 23 13:57:06 -1895.397668 0.0168 FIRE: 24 13:57:06 -1895.397725 0.0144 FIRE: 25 13:57:06 -1895.397783 0.0117 FIRE: 26 13:57:06 -1895.397839 0.0088 FIRE: 27 13:57:06 -1895.397890 0.0071 FIRE: 28 13:57:06 -1895.397935 0.0078 FIRE: 29 13:57:06 -1895.397977 0.0081 FIRE: 30 13:57:06 -1895.398020 0.0079 FIRE: 31 13:57:06 -1895.398068 0.0072 FIRE: 32 13:57:06 -1895.398119 0.0057 FIRE: 33 13:57:06 -1895.398162 0.0042 FIRE: 34 13:57:06 -1895.398183 0.0028 FIRE: 35 13:57:06 -1895.398176 0.0054 FIRE: 36 13:57:06 -1895.398178 0.0053 FIRE: 37 13:57:06 -1895.398182 0.0050 FIRE: 38 13:57:06 -1895.398188 0.0046 FIRE: 39 13:57:06 -1895.398195 0.0041 FIRE: 40 13:57:06 -1895.398201 0.0035 FIRE: 41 13:57:06 -1895.398208 0.0029 FIRE: 42 13:57:06 -1895.398214 0.0022 FIRE: 43 13:57:06 -1895.398219 0.0022 FIRE: 44 13:57:06 -1895.398224 0.0024 FIRE: 45 13:57:06 -1895.398230 0.0024 FIRE: 46 13:57:06 -1895.398235 0.0021 FIRE: 47 13:57:06 -1895.398240 0.0014 FIRE: 48 13:57:06 -1895.398243 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -1.65437837262 Energy of Supercell: -1901.6509744 Unrelaxed Cell Volume: 4853.76667765 Current Relaxed Cell Volume: 4802.45175427 Current Relaxation Volume: 51.3149233769 Current Cell: [[ 1.50764685e+01 0.00000000e+00 0.00000000e+00] [-7.53836624e+00 1.30258633e+01 0.00000000e+00] [-5.86373382e-05 1.52732439e-04 2.44543920e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:57:25 -1898.903383 0.1044 FIRE: 1 13:57:25 -1898.904240 0.0936 FIRE: 2 13:57:25 -1898.906218 0.0742 FIRE: 3 13:57:25 -1898.908122 0.0512 FIRE: 4 13:57:26 -1898.909749 0.0350 FIRE: 5 13:57:26 -1898.911236 0.0367 FIRE: 6 13:57:26 -1898.912315 0.0438 FIRE: 7 13:57:26 -1898.913005 0.0425 FIRE: 8 13:57:26 -1898.913154 0.0334 FIRE: 9 13:57:26 -1898.913159 0.0324 FIRE: 10 13:57:26 -1898.913224 0.0304 FIRE: 11 13:57:26 -1898.913314 0.0277 FIRE: 12 13:57:26 -1898.913418 0.0247 FIRE: 13 13:57:26 -1898.913527 0.0211 FIRE: 14 13:57:26 -1898.913629 0.0171 FIRE: 15 13:57:26 -1898.913715 0.0127 FIRE: 16 13:57:26 -1898.913786 0.0077 FIRE: 17 13:57:26 -1898.913593 0.0059 FIRE: 18 13:57:26 -1898.913611 0.0076 FIRE: 19 13:57:26 -1898.913612 0.0075 FIRE: 20 13:57:26 -1898.913615 0.0073 FIRE: 21 13:57:26 -1898.913618 0.0070 FIRE: 22 13:57:26 -1898.913623 0.0065 FIRE: 23 13:57:26 -1898.913628 0.0060 FIRE: 24 13:57:26 -1898.913634 0.0054 FIRE: 25 13:57:26 -1898.913640 0.0048 FIRE: 26 13:57:26 -1898.913647 0.0040 FIRE: 27 13:57:26 -1898.913654 0.0032 FIRE: 28 13:57:26 -1898.913662 0.0024 FIRE: 29 13:57:26 -1898.913669 0.0020 FIRE: 30 13:57:26 -1898.913675 0.0024 FIRE: 31 13:57:26 -1898.913681 0.0031 FIRE: 32 13:57:26 -1898.913688 0.0037 FIRE: 33 13:57:26 -1898.913695 0.0039 FIRE: 34 13:57:26 -1898.913703 0.0038 FIRE: 35 13:57:26 -1898.913712 0.0031 FIRE: 36 13:57:26 -1898.913719 0.0019 FIRE: 37 13:57:26 -1898.913724 0.0012 FIRE: 38 13:57:26 -1898.913724 0.0021 FIRE: 39 13:57:26 -1898.913724 0.0020 FIRE: 40 13:57:26 -1898.913725 0.0018 FIRE: 41 13:57:26 -1898.913725 0.0015 FIRE: 42 13:57:26 -1898.913726 0.0012 FIRE: 43 13:57:26 -1898.913726 0.0008 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.667394 Iterations: 633 Function evaluations: 1174 Current VFE: -1.66739431812 Energy of Supercell: -1901.6509744 Unrelaxed Cell Volume: 4853.76667765 Current Relaxed Cell Volume: 4804.80673631 Current Relaxation Volume: 48.9599413342 Current Cell: [[ 1.50811907e+01 0.00000000e+00 0.00000000e+00] [-7.54180885e+00 1.30304896e+01 0.00000000e+00] [-5.93724766e-05 1.52154636e-04 2.44500392e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:57:42 -1898.916399 0.0023 FIRE: 1 13:57:42 -1898.916370 0.0021 FIRE: 2 13:57:42 -1898.916371 0.0017 FIRE: 3 13:57:42 -1898.916342 0.0012 FIRE: 4 13:57:42 -1898.916344 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.667365 Iterations: 494 Function evaluations: 914 Current VFE: -1.66736519536 Energy of Supercell: -1901.6509744 Unrelaxed Cell Volume: 4853.76667765 Current Relaxed Cell Volume: 4804.84985649 Current Relaxation Volume: 48.9168211534 Current Cell: [[ 1.50812786e+01 0.00000000e+00 0.00000000e+00] [-7.54176205e+00 1.30305368e+01 0.00000000e+00] [-5.95736681e-05 1.52187649e-04 2.44500273e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:57:56 -1898.916370 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.667365 Iterations: 236 Function evaluations: 481 Step Time Energy fmax FIRE: 0 13:58:03 -1898.916370 0.0006 FIRE: 1 13:58:03 -1898.916310 0.0006 FIRE: 2 13:58:03 -1898.916311 0.0006 FIRE: 3 13:58:03 -1898.916281 0.0005 FIRE: 4 13:58:03 -1898.916252 0.0004 FIRE: 5 13:58:03 -1898.916222 0.0003 FIRE: 6 13:58:03 -1898.916223 0.0003 FIRE: 7 13:58:03 -1898.916223 0.0002 FIRE: 8 13:58:03 -1898.916223 0.0002 FIRE: 9 13:58:03 -1898.916223 0.0002 FIRE: 10 13:58:03 -1898.916223 0.0002 FIRE: 11 13:58:03 -1898.916223 0.0002 FIRE: 12 13:58:03 -1898.916223 0.0002 FIRE: 13 13:58:03 -1898.916223 0.0001 FIRE: 14 13:58:03 -1898.916223 0.0001 FIRE: 15 13:58:03 -1898.916223 0.0001 FIRE: 16 13:58:04 -1898.916223 0.0001 FIRE: 17 13:58:04 -1898.916223 0.0001 FIRE: 18 13:58:04 -1898.916223 0.0001 FIRE: 19 13:58:04 -1898.916223 0.0001 Optimization terminated successfully. Current function value: -1.667352 Iterations: 540 Function evaluations: 996 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.66735233045 Vacancy Formation Energy (unrelaxed): 1.91459052015 Unrelaxed Cell Volume: 4853.76667765 Relaxed Cell Volume: 4804.84985649 Relaxation Volume: 48.9168211534 Relaxed Cell Vector: [15.081073376169254, -7.540916907245541, 13.030805395456518, -6.081697146420583e-05, 0.00014694994366929256, 24.450170160822537] Unrelaxed Cell Vector: [14.924965607220003, -7.462482803610001, 12.92539936646156, 0.0, 0.0, 25.16063433342] Relaxed Cell: [[ 1.50810734e+01 0.00000000e+00 0.00000000e+00] [-7.54091691e+00 1.30308054e+01 0.00000000e+00] [-6.08169715e-05 1.46949944e-04 2.44501702e+01]] Unrelaxed Cell: [[14.92496561 0. 0. ] [-7.4624828 12.92539937 0. ] [ 0. 0. 25.16063433]] Supercell Size: 7 Unrelaxed Cell: [[17.41245988 0. 0. ] [-8.70622994 15.07963259 0. ] [ 0. 0. 29.35407339]] Unrelaxed Cell Vector: [17.41245987509, -8.706229937545, 15.079632594205155, 0.0, 0.0, 29.35407338899] Unrelaxed Cell Energy: -3019.75131583 Energy of Unrelaxed Cell With Vacancy: -3019.75131583 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:58:21 -3013.434755 0.3437 FIRE: 1 13:58:21 -3013.444170 0.3118 FIRE: 2 13:58:21 -3013.459517 0.2515 FIRE: 3 13:58:21 -3013.475397 0.1705 FIRE: 4 13:58:21 -3013.486222 0.0801 FIRE: 5 13:58:21 -3013.490960 0.0750 FIRE: 6 13:58:21 -3013.491118 0.0885 FIRE: 7 13:58:21 -3013.491530 0.0852 FIRE: 8 13:58:21 -3013.492302 0.0787 FIRE: 9 13:58:21 -3013.493339 0.0692 FIRE: 10 13:58:21 -3013.494515 0.0571 FIRE: 11 13:58:21 -3013.495691 0.0428 FIRE: 12 13:58:21 -3013.496735 0.0318 FIRE: 13 13:58:21 -3013.497545 0.0223 FIRE: 14 13:58:21 -3013.498103 0.0168 FIRE: 15 13:58:21 -3013.498336 0.0261 FIRE: 16 13:58:21 -3013.498300 0.0409 FIRE: 17 13:58:21 -3013.498324 0.0403 FIRE: 18 13:58:21 -3013.498370 0.0393 FIRE: 19 13:58:21 -3013.498435 0.0377 FIRE: 20 13:58:21 -3013.498516 0.0357 FIRE: 21 13:58:21 -3013.498609 0.0332 FIRE: 22 13:58:21 -3013.498708 0.0304 FIRE: 23 13:58:21 -3013.498808 0.0271 FIRE: 24 13:58:21 -3013.498914 0.0233 FIRE: 25 13:58:21 -3013.499019 0.0187 FIRE: 26 13:58:21 -3013.499113 0.0135 FIRE: 27 13:58:21 -3013.499189 0.0081 FIRE: 28 13:58:21 -3013.499242 0.0101 FIRE: 29 13:58:21 -3013.499278 0.0117 FIRE: 30 13:58:21 -3013.499312 0.0124 FIRE: 31 13:58:21 -3013.499358 0.0118 FIRE: 32 13:58:21 -3013.499424 0.0119 FIRE: 33 13:58:21 -3013.499501 0.0105 FIRE: 34 13:58:21 -3013.499560 0.0072 FIRE: 35 13:58:21 -3013.499570 0.0059 FIRE: 36 13:58:21 -3013.499573 0.0057 FIRE: 37 13:58:21 -3013.499577 0.0053 FIRE: 38 13:58:21 -3013.499583 0.0046 FIRE: 39 13:58:22 -3013.499590 0.0038 FIRE: 40 13:58:22 -3013.499597 0.0029 FIRE: 41 13:58:22 -3013.499604 0.0023 FIRE: 42 13:58:22 -3013.499610 0.0023 FIRE: 43 13:58:22 -3013.499615 0.0022 FIRE: 44 13:58:22 -3013.499620 0.0021 FIRE: 45 13:58:22 -3013.499625 0.0018 FIRE: 46 13:58:22 -3013.499631 0.0017 FIRE: 47 13:58:22 -3013.499637 0.0015 FIRE: 48 13:58:22 -3013.499643 0.0010 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.712725 Iterations: 395 Function evaluations: 769 Current VFE: -3.7127252577 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7622.35929755 Current Relaxation Volume: 85.242417416 Current Cell: [[ 1.75847900e+01 0.00000000e+00 0.00000000e+00] [-8.76800314e+00 1.51915344e+01 0.00000000e+00] [-9.71254609e-05 1.74660900e-04 2.85332071e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:58:39 -3019.062071 0.1068 FIRE: 1 13:58:39 -3019.063630 0.0959 FIRE: 2 13:58:40 -3019.066206 0.0765 FIRE: 3 13:58:40 -3019.068696 0.0531 FIRE: 4 13:58:40 -3019.070671 0.0359 FIRE: 5 13:58:40 -3019.071732 0.0363 FIRE: 6 13:58:40 -3019.070601 0.0434 FIRE: 7 13:58:40 -3019.066227 0.0418 FIRE: 8 13:58:40 -3019.064146 0.0320 FIRE: 9 13:58:40 -3019.064149 0.0312 FIRE: 10 13:58:40 -3019.064211 0.0296 FIRE: 11 13:58:40 -3019.064266 0.0272 FIRE: 12 13:58:40 -3019.064306 0.0241 FIRE: 13 13:58:40 -3019.064380 0.0205 FIRE: 14 13:58:40 -3019.064479 0.0165 FIRE: 15 13:58:40 -3019.064564 0.0121 FIRE: 16 13:58:40 -3019.064695 0.0072 FIRE: 17 13:58:40 -3019.064446 0.0056 FIRE: 18 13:58:40 -3019.064469 0.0076 FIRE: 19 13:58:40 -3019.064501 0.0104 FIRE: 20 13:58:40 -3019.064503 0.0102 FIRE: 21 13:58:40 -3019.064507 0.0099 FIRE: 22 13:58:40 -3019.064514 0.0095 FIRE: 23 13:58:40 -3019.064491 0.0088 FIRE: 24 13:58:40 -3019.064471 0.0081 FIRE: 25 13:58:40 -3019.064480 0.0073 FIRE: 26 13:58:40 -3019.064519 0.0064 FIRE: 27 13:58:40 -3019.064529 0.0053 FIRE: 28 13:58:40 -3019.064569 0.0041 FIRE: 29 13:58:40 -3019.064519 0.0029 FIRE: 30 13:58:40 -3019.064557 0.0020 FIRE: 31 13:58:40 -3019.064593 0.0031 FIRE: 32 13:58:40 -3019.064628 0.0042 FIRE: 33 13:58:40 -3019.064604 0.0050 FIRE: 34 13:58:40 -3019.064641 0.0052 FIRE: 35 13:58:40 -3019.064651 0.0048 FIRE: 36 13:58:40 -3019.064661 0.0037 FIRE: 37 13:58:40 -3019.064730 0.0019 FIRE: 38 13:58:40 -3019.064915 0.0012 FIRE: 39 13:58:40 -3019.064974 0.0021 FIRE: 40 13:58:40 -3019.064975 0.0020 FIRE: 41 13:58:40 -3019.064976 0.0018 FIRE: 42 13:58:40 -3019.064977 0.0015 FIRE: 43 13:58:40 -3019.064978 0.0011 FIRE: 44 13:58:40 -3019.064978 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.730167 Iterations: 637 Function evaluations: 1173 Current VFE: -3.73016669748 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7625.95069422 Current Relaxation Volume: 81.6510207436 Current Cell: [[ 1.75851784e+01 0.00000000e+00 0.00000000e+00] [-8.75500452e+00 1.51990654e+01 0.00000000e+00] [-1.00128759e-04 1.71588430e-04 2.85318762e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:08 -3019.079513 0.0056 FIRE: 1 13:59:08 -3019.079535 0.0052 FIRE: 2 13:59:08 -3019.079690 0.0045 FIRE: 3 13:59:08 -3019.080054 0.0036 FIRE: 4 13:59:08 -3019.080311 0.0025 FIRE: 5 13:59:08 -3019.080738 0.0023 FIRE: 6 13:59:08 -3019.081050 0.0021 FIRE: 7 13:59:09 -3019.081410 0.0020 FIRE: 8 13:59:09 -3019.081660 0.0015 FIRE: 9 13:59:09 -3019.081660 0.0014 FIRE: 10 13:59:09 -3019.081661 0.0014 FIRE: 11 13:59:09 -3019.081661 0.0014 FIRE: 12 13:59:09 -3019.081661 0.0013 FIRE: 13 13:59:09 -3019.081662 0.0012 FIRE: 14 13:59:09 -3019.081663 0.0011 FIRE: 15 13:59:09 -3019.081663 0.0010 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.737220 Iterations: 547 Function evaluations: 1003 Current VFE: -3.73721956797 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7620.7804343 Current Relaxation Volume: 86.8212806651 Current Cell: [[ 1.75684718e+01 0.00000000e+00 0.00000000e+00] [-8.75570628e+00 1.51975156e+01 0.00000000e+00] [-1.01152668e-04 1.74691064e-04 2.85425563e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:32 -3019.086566 0.0078 FIRE: 1 13:59:32 -3019.086428 0.0072 FIRE: 2 13:59:32 -3019.086266 0.0062 FIRE: 3 13:59:32 -3019.086246 0.0049 FIRE: 4 13:59:32 -3019.085907 0.0035 FIRE: 5 13:59:32 -3019.085442 0.0024 FIRE: 6 13:59:32 -3019.084747 0.0025 FIRE: 7 13:59:32 -3019.083902 0.0022 FIRE: 8 13:59:32 -3019.081827 0.0013 FIRE: 9 13:59:32 -3019.081828 0.0013 FIRE: 10 13:59:32 -3019.081828 0.0012 FIRE: 11 13:59:32 -3019.081828 0.0012 FIRE: 12 13:59:32 -3019.081829 0.0011 FIRE: 13 13:59:32 -3019.081829 0.0010 FIRE: 14 13:59:32 -3019.081830 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Warning: Maximum number of function evaluations has been exceeded. Current VFE: -3.7345937834 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7619.70524988 Current Relaxation Volume: 87.8964650836 Current Cell: [[ 1.75676248e+01 0.00000000e+00 0.00000000e+00] [-8.75513884e+00 1.51973919e+01 0.00000000e+00] [-1.01914603e-04 1.76426511e-04 2.85401376e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:58 -3019.083940 0.0014 FIRE: 1 13:59:58 -3019.083940 0.0013 FIRE: 2 13:59:58 -3019.083941 0.0012 FIRE: 3 13:59:58 -3019.083941 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.735287 Iterations: 338 Function evaluations: 638 Current VFE: -3.73528724925 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7619.84633945 Current Relaxation Volume: 87.755375518 Current Cell: [[ 1.75663616e+01 0.00000000e+00 0.00000000e+00] [-8.75815220e+00 1.51983862e+01 0.00000000e+00] [-1.03110946e-04 1.72567091e-04 2.85408511e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:12 -3019.084633 0.0017 FIRE: 1 14:00:12 -3019.084487 0.0016 FIRE: 2 14:00:12 -3019.084343 0.0014 FIRE: 3 14:00:12 -3019.084081 0.0013 FIRE: 4 14:00:12 -3019.083820 0.0011 FIRE: 5 14:00:12 -3019.083380 0.0010 FIRE: 6 14:00:12 -3019.082939 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.734047 Iterations: 352 Function evaluations: 665 Current VFE: -3.7340470065 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7619.03338873 Current Relaxation Volume: 88.5683262351 Current Cell: [[ 1.75660614e+01 0.00000000e+00 0.00000000e+00] [-8.75837257e+00 1.51984791e+01 0.00000000e+00] [-1.03930719e-04 1.71922588e-04 2.85381193e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:24 -3019.083393 0.0011 FIRE: 1 14:00:24 -3019.083334 0.0011 FIRE: 2 14:00:24 -3019.083335 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.734020 Iterations: 592 Function evaluations: 1104 Current VFE: -3.73402043991 Energy of Supercell: -3019.75131583 Unrelaxed Cell Volume: 7707.60171496 Current Relaxed Cell Volume: 7619.03177484 Current Relaxation Volume: 88.5699401256 Current Cell: [[ 1.75660873e+01 0.00000000e+00 0.00000000e+00] [-8.75832980e+00 1.51984735e+01 0.00000000e+00] [-1.03998693e-04 1.71193454e-04 2.85380817e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:46 -3019.083366 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3.734020 Iterations: 124 Function evaluations: 349 Step Time Energy fmax FIRE: 0 14:00:52 -3019.083366 0.0010 FIRE: 1 14:00:52 -3019.083278 0.0009 FIRE: 2 14:00:52 -3019.083189 0.0008 FIRE: 3 14:00:52 -3019.083160 0.0008 FIRE: 4 14:00:52 -3019.082953 0.0007 FIRE: 5 14:00:52 -3019.082865 0.0006 FIRE: 6 14:00:52 -3019.082658 0.0005 FIRE: 7 14:00:52 -3019.082331 0.0004 FIRE: 8 14:00:52 -3019.082064 0.0004 FIRE: 9 14:00:52 -3019.081796 0.0003 FIRE: 10 14:00:52 -3019.081737 0.0004 FIRE: 11 14:00:52 -3019.081737 0.0004 FIRE: 12 14:00:52 -3019.081737 0.0003 FIRE: 13 14:00:52 -3019.081737 0.0003 FIRE: 14 14:00:52 -3019.081737 0.0002 FIRE: 15 14:00:52 -3019.081707 0.0003 FIRE: 16 14:00:52 -3019.081707 0.0003 FIRE: 17 14:00:52 -3019.081707 0.0003 FIRE: 18 14:00:52 -3019.081707 0.0002 FIRE: 19 14:00:52 -3019.081678 0.0002 Optimization terminated successfully. Current function value: -3.732905 Iterations: 534 Function evaluations: 1032 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -3.73290543402 Vacancy Formation Energy (unrelaxed): 1.91459052014 Unrelaxed Cell Volume: 7707.60171496 Relaxed Cell Volume: 7619.03177484 Relaxation Volume: 88.5699401256 Relaxed Cell Vector: [17.564079029887452, -8.76209013024254, 15.199188207100466, -0.00010459989535795535, 0.00017146055049609284, 28.5369959315345] Unrelaxed Cell Vector: [17.41245987509, -8.706229937545, 15.079632594205155, 0.0, 0.0, 29.35407338899] Relaxed Cell: [[ 1.75640790e+01 0.00000000e+00 0.00000000e+00] [-8.76209013e+00 1.51991882e+01 0.00000000e+00] [-1.04599895e-04 1.71460550e-04 2.85369959e+01]] Unrelaxed Cell: [[17.41245988 0. 0. ] [-8.70622994 15.07963259 0. ] [ 0. 0. 29.35407339]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9145905201555706, 1.9145905201489768, 1.9145905201380629] Formation Energy By Size: [-0.19029596992550069, -1.6673523304457376, -3.7329054340234507] Relaxation Volume By Size: [29.446989436687545, 48.91682115344429, 88.56994012556788] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.91459052 1.91459052] Fitting Results: (array([1.91459052e+00, 1.95639041e-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: [-0.19029597 -1.66735233] Fitting Results: (array([ -3.6962759 , 438.24749158]), 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: [29.44698944 48.91682115] Fitting Results: (array([ 75.66109549, -5776.76325662]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.91459052 1.91459052] Fitting Results: (array([1.91459052e+00, 6.36691662e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.66735233 -3.73290543] Fitting Results: (array([ -7.24597213, 1204.98187668]), 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: [48.91682115 88.56994013] Fitting Results: (array([ 156.01146531, -23132.44313706]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.91459052 1.91459052 1.91459052] Fitting Results: (array([1.91459052e+00, 3.23661188e-09]), array([1.61711791e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.19029597 -1.66735233 -3.73290543] Fitting Results: (array([ -5.2875961 , 660.80287549]), array([0.48872733]), 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: [29.44698944 48.91682115 88.56994013] Fitting Results: (array([ 111.68197117, -10814.49219363]), array([250.41480673]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.91459052 1.91459052 1.91459052] Fitting Results: (array([ 1.91459052e+00, 3.00213037e-08, -1.14183513e-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: [-0.19029597 -1.66735233 -3.73290543] Fitting Results: (array([-1.09674279e+01, 5.31719045e+03, -1.98502448e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [29.44698944 48.91682115 88.56994013] Fitting Results: (array([ 2.40249756e+02, -1.16215755e+05, 4.49327044e+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: [1.91459052 1.91459052 1.91459052] Fitting Results: (array([ 1.91459052e+00, 1.71573759e-08, -2.67675430e-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: [-0.19029597 -1.66735233 -3.73290543] Fitting Results: (array([-9.94627219e+00, 3.08085956e+03, -4.65340633e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [29.44698944 48.91682115 88.56994013] Fitting Results: (array([ 2.17135036e+02, -6.55945176e+04, 1.05333779e+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: [1.91459052 1.91459052 1.91459052] Fitting Results: (array([ 1.91459052e+00, 1.29116288e-08, -8.67421359e-07]), 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: [-0.19029597 -1.66735233 -3.73290543] Fitting Results: (array([-9.28134841e+00, 2.34275722e+03, -1.50796958e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [29.44698944 48.91682115 88.56994013] Fitting Results: (array([ 2.02083925e+02, -4.88869481e+04, 3.41341640e+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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.9145905201399194, 1.9145905201195008]) list([1.914590520130766]) list([1.914590520098093]) list([1.9145905201039672]) list([1.914590520107793])] Formation Energy Fits By Size: [list([-3.6962759025889187, -7.245972129872158]) list([-5.287596101881628]) list([-10.967427852023935]) list([-9.94627219473922]) list([-9.2813484069841])] Relaxation Volume Fits By Size: [list([75.66109548964859, 156.0114653065025]) list([111.68197117118795]) list([240.24975624352658]) list([217.13503615205656]) list([202.0839250638726])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.9145905201195008 "source-unit" "eV" "source-std-uncert-value" 0.0011150058885505134 } "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" [ "hcp" ] } "host-a" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-c" { "source-value" 4.19343905557 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.40196984814675 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.19343905557 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "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" -7.245972129872158 "source-unit" "eV" "source-std-uncert-value" 3.7214558891883067 } "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" [ "hcp" ] } "host-a" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-c" { "source-value" 4.19343905557 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.40196984814675 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.19343905557 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 156.0114653065025 "source-unit" "angstrom^3" "source-std-uncert-value" 84.24211508217542 } "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" [ "hcp" ] } "host-a" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-c" { "source-value" 4.19343905557 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } ]