element(s): ['Cl', 'Cs', 'I'] AFLOW prototype label: A2BC_hR4_166_c_a_b Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.5693914', '1.9038597', '0.70585334'] Parameter values for parameter set 1: ['6.4824635', '2.0189431', '0.69632083'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cs', 'I'] representative atom coordinates = [[0. 0. 0.70585334] [0. 0. 0. ] [0. 0. 0.5 ]] spacegroup = 166 cell = [[6.5694, 0, 0], [-3.2847, 5.6892672876215, 0], [0, 0, 12.5072]] ========================================= Step Time Energy fmax BFGS: 0 16:06:55 -67.859315 8.7759 BFGS: 1 16:06:55 -69.037671 8.6260 BFGS: 2 16:06:55 -70.217542 8.4318 BFGS: 3 16:06:55 -71.400335 8.1969 BFGS: 4 16:06:55 -72.588190 7.9261 BFGS: 5 16:06:55 -73.761322 7.6289 BFGS: 6 16:06:55 -74.890568 7.5651 BFGS: 7 16:06:55 -75.984116 7.6007 BFGS: 8 16:06:55 -77.049071 7.6258 BFGS: 9 16:06:55 -78.088182 7.6477 BFGS: 10 16:06:55 -79.105629 7.6503 BFGS: 11 16:06:55 -80.102204 7.6409 BFGS: 12 16:06:55 -81.079208 7.6268 BFGS: 13 16:06:55 -82.037301 7.5874 BFGS: 14 16:06:55 -82.976149 7.5316 BFGS: 15 16:06:56 -83.895424 7.4612 BFGS: 16 16:06:56 -84.795124 7.3755 BFGS: 17 16:06:56 -85.673218 7.2610 BFGS: 18 16:06:56 -86.527833 7.1235 BFGS: 19 16:06:56 -87.357207 6.9611 BFGS: 20 16:06:56 -88.159339 6.7717 BFGS: 21 16:06:56 -88.931994 6.5532 BFGS: 22 16:06:56 -89.672700 6.3031 BFGS: 23 16:06:56 -90.379213 6.0255 BFGS: 24 16:06:56 -91.048145 5.7051 BFGS: 25 16:06:56 -91.678535 5.3715 BFGS: 26 16:06:56 -92.264078 4.9709 BFGS: 27 16:06:56 -92.801752 4.5358 BFGS: 28 16:06:56 -93.287884 4.0404 BFGS: 29 16:06:56 -93.716413 3.4940 BFGS: 30 16:06:56 -94.082566 2.9006 BFGS: 31 16:06:56 -94.380969 2.2397 BFGS: 32 16:06:56 -94.605050 1.5209 BFGS: 33 16:06:56 -94.748368 0.8760 BFGS: 34 16:06:56 -94.806155 1.0547 BFGS: 35 16:06:56 -94.815023 0.9503 BFGS: 36 16:06:56 -94.842033 0.2475 BFGS: 37 16:06:56 -94.843054 0.1074 BFGS: 38 16:06:56 -94.843462 0.0299 BFGS: 39 16:06:56 -94.843546 0.0081 BFGS: 40 16:06:56 -94.843552 0.0020 BFGS: 41 16:06:56 -94.843552 0.0002 BFGS: 42 16:06:56 -94.843552 0.0000 BFGS: 43 16:06:56 -94.843552 0.0000 BFGS: 44 16:06:56 -94.843552 0.0000 BFGS: 45 16:06:56 -94.843552 0.0000 Minimization converged after 45 steps. Maximum force component: 9.844763071148956e-10 eV/Angstrom Maximum stress component: 8.725136958950421e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I'] basis = [[0.00000000e+00 0.00000000e+00 7.09550256e-01] [1.07833505e-17 1.88251467e-16 2.90449744e-01] [6.66666667e-01 3.33333333e-01 4.28835897e-02] [6.66666667e-01 3.33333333e-01 6.23783077e-01] [3.33333333e-01 6.66666667e-01 3.76216923e-01] [3.33333333e-01 6.66666667e-01 9.57116410e-01] [0.00000000e+00 7.80573644e-17 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[5.650028740931737, 1.3271034137437369e-16, -6.702282311281581e-16], [-2.8250143704658677, 4.893068421759078, -1.1939498558569747e-15], [-1.6203665665058236e-15, -2.4966006979760782e-15, 11.3964580618873]]) forces = [[-1.39972677e-25 -2.15667807e-25 9.84476307e-10] [ 1.39975153e-25 2.15668665e-25 -9.84476307e-10] [-1.39973667e-25 -2.15666950e-25 9.84476307e-10] [ 1.39975772e-25 2.15667807e-25 -9.84476307e-10] [-1.39971253e-25 -2.15668236e-25 9.84476307e-10] [ 1.39975400e-25 2.15668236e-25 -9.84476307e-10] [-2.47615933e-31 4.28883376e-31 1.24864170e-30] [-1.23807966e-30 4.28883376e-31 -1.24864170e-30] [-1.77533866e-46 -2.73537595e-46 1.24864170e-30] [-2.70829926e-32 4.37024015e-46 -1.99782672e-30] [ 4.26081279e-46 6.56490229e-46 -2.99674007e-30] [ 2.84054186e-46 4.37660153e-46 -1.99782672e-30]] stress = [ 8.72513696e-11 8.72513696e-11 -7.60897024e-11 -4.43242172e-25 -1.48548546e-25 -4.24669184e-26] energy per atom = -7.903629337741798 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cs', 'I'] representative atom coordinates = [[0. 0. 0.69632083] [0. 0. 0. ] [0. 0. 0.5 ]] spacegroup = 166 cell = [[6.4825, 0, 0], [-3.24125, 5.6140096800326, 0], [0, 0, 13.0877]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -66.703184 8.9531 BFGS: 1 16:06:57 -67.821307 8.8202 BFGS: 2 16:06:57 -68.933188 8.6585 BFGS: 3 16:06:57 -70.038295 8.4742 BFGS: 4 16:06:57 -71.138008 8.2729 BFGS: 5 16:06:57 -72.233630 8.0595 BFGS: 6 16:06:57 -73.326099 7.8377 BFGS: 7 16:06:57 -74.415928 7.6119 BFGS: 8 16:06:57 -75.502646 7.3802 BFGS: 9 16:06:58 -76.586241 7.2132 BFGS: 10 16:06:58 -77.656441 7.1815 BFGS: 11 16:06:58 -78.713621 7.1349 BFGS: 12 16:06:58 -79.759192 7.0719 BFGS: 13 16:06:58 -80.794907 6.9988 BFGS: 14 16:06:58 -81.820881 6.9003 BFGS: 15 16:06:58 -82.836259 6.7801 BFGS: 16 16:06:58 -83.840858 6.6451 BFGS: 17 16:06:58 -84.832420 6.4789 BFGS: 18 16:06:58 -85.797310 6.2888 BFGS: 19 16:06:58 -86.734650 6.0776 BFGS: 20 16:06:58 -87.639830 5.8380 BFGS: 21 16:06:58 -88.509819 5.5732 BFGS: 22 16:06:58 -89.343227 5.3010 BFGS: 23 16:06:58 -90.140288 4.9922 BFGS: 24 16:06:58 -90.895699 4.6414 BFGS: 25 16:06:58 -91.604215 4.2609 BFGS: 26 16:06:58 -92.262339 3.8403 BFGS: 27 16:06:58 -92.864672 3.3799 BFGS: 28 16:06:58 -93.406659 2.8782 BFGS: 29 16:06:58 -93.878645 2.3417 BFGS: 30 16:06:58 -94.271274 2.1009 BFGS: 31 16:06:58 -94.555963 1.7668 BFGS: 32 16:06:58 -94.714987 1.3515 BFGS: 33 16:06:58 -94.762738 1.5104 BFGS: 34 16:06:58 -94.790996 1.2281 BFGS: 35 16:06:58 -94.834365 0.3548 BFGS: 36 16:06:58 -94.841304 0.1881 BFGS: 37 16:06:58 -94.842752 0.1160 BFGS: 38 16:06:58 -94.843369 0.0778 BFGS: 39 16:06:58 -94.843535 0.0209 BFGS: 40 16:06:58 -94.843551 0.0029 BFGS: 41 16:06:59 -94.843552 0.0003 BFGS: 42 16:06:59 -94.843552 0.0001 BFGS: 43 16:06:59 -94.843552 0.0000 BFGS: 44 16:06:59 -94.843552 0.0000 BFGS: 45 16:06:59 -94.843552 0.0000 BFGS: 46 16:06:59 -94.843552 0.0000 Minimization converged after 46 steps. Maximum force component: 1.760872634408555e-10 eV/Angstrom Maximum stress component: 2.8512009630352543e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I'] basis = [[2.40221607e-17 4.80443214e-17 7.09550256e-01] [3.91223108e-17 1.89266924e-16 2.90449744e-01] [6.66666667e-01 3.33333333e-01 4.28835897e-02] [6.66666667e-01 3.33333333e-01 6.23783077e-01] [3.33333333e-01 6.66666667e-01 3.76216923e-01] [3.33333333e-01 6.66666667e-01 9.57116410e-01] [8.34353167e-17 1.58207497e-16 2.03590796e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01]] cellpar = Cell([[5.650028740838622, 7.011293475805229e-17, -3.35266104716034e-16], [-2.825014370419311, 4.893068421678444, -6.179072369231864e-16], [-6.706758348628145e-16, -1.0402122511786789e-15, 11.396458062033666]]) forces = [[-1.03620280e-26 -1.60721589e-26 1.76087263e-10] [ 1.03626470e-26 1.60723733e-26 -1.76087263e-10] [-1.03626470e-26 -1.60723733e-26 1.76087263e-10] [ 1.03620280e-26 1.60721589e-26 -1.76087263e-10] [-1.03620280e-26 -1.60721589e-26 1.76087263e-10] [ 1.03619042e-26 1.60723733e-26 -1.76087263e-10] [-8.81783244e-47 -1.36763796e-46 1.49837004e-30] [-7.34819370e-47 -1.13969830e-46 1.24864170e-30] [-5.87855496e-47 -9.11758642e-47 9.98913358e-31] [ 1.39283962e-31 2.68052110e-32 1.79804404e-29] [ 6.19039832e-32 -1.27569391e-45 1.39847870e-29] [ 1.23807966e-31 -1.63962919e-45 1.79804404e-29]] stress = [-7.40910712e-12 -7.40910712e-12 2.85120096e-11 7.06470944e-26 2.43773405e-26 8.72577452e-28] energy per atom = -7.903629337741939 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0