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 16:01:23 -67.859315 8.775871 BFGS: 1 16:01:23 -69.037671 8.625988 BFGS: 2 16:01:23 -70.217542 8.431761 BFGS: 3 16:01:23 -71.400335 8.196917 BFGS: 4 16:01:23 -72.588190 7.926064 BFGS: 5 16:01:23 -73.761322 7.628941 BFGS: 6 16:01:23 -74.890568 7.565114 BFGS: 7 16:01:23 -75.984116 7.600729 BFGS: 8 16:01:23 -77.049071 7.625836 BFGS: 9 16:01:23 -78.088182 7.647732 BFGS: 10 16:01:23 -79.105629 7.650274 BFGS: 11 16:01:23 -80.102204 7.640920 BFGS: 12 16:01:23 -81.079208 7.626770 BFGS: 13 16:01:23 -82.037301 7.587381 BFGS: 14 16:01:23 -82.976149 7.531570 BFGS: 15 16:01:23 -83.895424 7.461170 BFGS: 16 16:01:23 -84.795124 7.375472 BFGS: 17 16:01:23 -85.673218 7.260997 BFGS: 18 16:01:23 -86.527833 7.123508 BFGS: 19 16:01:23 -87.357207 6.961093 BFGS: 20 16:01:23 -88.159339 6.771707 BFGS: 21 16:01:23 -88.931994 6.553163 BFGS: 22 16:01:23 -89.672700 6.303127 BFGS: 23 16:01:23 -90.379213 6.025547 BFGS: 24 16:01:23 -91.048145 5.705069 BFGS: 25 16:01:23 -91.678535 5.371514 BFGS: 26 16:01:23 -92.264078 4.970885 BFGS: 27 16:01:23 -92.801752 4.535812 BFGS: 28 16:01:23 -93.287884 4.040400 BFGS: 29 16:01:23 -93.716413 3.493952 BFGS: 30 16:01:23 -94.082566 2.900565 BFGS: 31 16:01:24 -94.380969 2.239746 BFGS: 32 16:01:24 -94.605050 1.520919 BFGS: 33 16:01:24 -94.748368 0.876034 BFGS: 34 16:01:24 -94.806155 1.054705 BFGS: 35 16:01:24 -94.815023 0.950294 BFGS: 36 16:01:24 -94.842033 0.247517 BFGS: 37 16:01:24 -94.843054 0.107406 BFGS: 38 16:01:24 -94.843462 0.029865 BFGS: 39 16:01:24 -94.843546 0.008058 BFGS: 40 16:01:24 -94.843552 0.002027 BFGS: 41 16:01:24 -94.843552 0.000173 BFGS: 42 16:01:24 -94.843552 0.000004 BFGS: 43 16:01:24 -94.843552 0.000000 BFGS: 44 16:01:24 -94.843552 0.000000 BFGS: 45 16:01:24 -94.843552 0.000000 Minimization converged after 45 steps. Maximum force component: 9.844625988816259e-10 eV/Angstrom Maximum stress component: 8.725179667124784e-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([[5.650028740931738, 1.4267322202348492e-16, -6.702282311281596e-16], [-2.8250143704658686, 4.893068421759078, -1.1939498558569797e-15], [-1.6203665665058349e-15, -2.496600697976112e-15, 11.396458061887301]]) forces = [[-1.39969985e-25 -2.15665233e-25 9.84462599e-10] [ 1.39972213e-25 2.15664376e-25 -9.84462599e-10] [-1.39969242e-25 -2.15666091e-25 9.84462599e-10] [ 1.39972213e-25 2.15664376e-25 -9.84462599e-10] [-1.39971223e-25 -2.15665662e-25 9.84462599e-10] [ 1.39972709e-25 2.15664804e-25 -9.84462599e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.23807966e-31 -3.12637020e-48 1.46865791e-47] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.84054186e-45 -4.37660153e-45 1.99782672e-29] [-5.68108372e-46 -8.75320305e-46 3.99565343e-30] [-2.84054186e-45 -4.37660153e-45 1.99782672e-29]] stress = [ 8.72517967e-11 8.72517967e-11 -7.60883845e-11 -4.43234070e-25 -1.48545698e-25 -6.93372499e-26] energy per atom = -7.903629337741797 =============================================== ==== 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 16:01:25 -66.703184 8.953091 BFGS: 1 16:01:25 -67.821307 8.820230 BFGS: 2 16:01:25 -68.933188 8.658497 BFGS: 3 16:01:25 -70.038295 8.474171 BFGS: 4 16:01:25 -71.138008 8.272925 BFGS: 5 16:01:25 -72.233630 8.059538 BFGS: 6 16:01:25 -73.326099 7.837688 BFGS: 7 16:01:25 -74.415928 7.611857 BFGS: 8 16:01:25 -75.502646 7.380222 BFGS: 9 16:01:25 -76.586241 7.213167 BFGS: 10 16:01:25 -77.656441 7.181517 BFGS: 11 16:01:26 -78.713621 7.134861 BFGS: 12 16:01:26 -79.759192 7.071916 BFGS: 13 16:01:26 -80.794907 6.998849 BFGS: 14 16:01:26 -81.820881 6.900315 BFGS: 15 16:01:26 -82.836259 6.780101 BFGS: 16 16:01:26 -83.840858 6.645113 BFGS: 17 16:01:26 -84.832420 6.478855 BFGS: 18 16:01:26 -85.797310 6.288817 BFGS: 19 16:01:26 -86.734650 6.077648 BFGS: 20 16:01:26 -87.639830 5.837997 BFGS: 21 16:01:26 -88.509819 5.573169 BFGS: 22 16:01:26 -89.343227 5.300994 BFGS: 23 16:01:26 -90.140288 4.992168 BFGS: 24 16:01:26 -90.895699 4.641371 BFGS: 25 16:01:26 -91.604215 4.260908 BFGS: 26 16:01:26 -92.262339 3.840298 BFGS: 27 16:01:26 -92.864672 3.379852 BFGS: 28 16:01:26 -93.406659 2.878192 BFGS: 29 16:01:26 -93.878645 2.341712 BFGS: 30 16:01:26 -94.271274 2.100914 BFGS: 31 16:01:26 -94.555963 1.766830 BFGS: 32 16:01:26 -94.714987 1.351488 BFGS: 33 16:01:26 -94.762738 1.510355 BFGS: 34 16:01:26 -94.790996 1.228078 BFGS: 35 16:01:26 -94.834365 0.354849 BFGS: 36 16:01:26 -94.841304 0.188132 BFGS: 37 16:01:26 -94.842752 0.116033 BFGS: 38 16:01:26 -94.843369 0.077841 BFGS: 39 16:01:26 -94.843535 0.020884 BFGS: 40 16:01:26 -94.843551 0.002887 BFGS: 41 16:01:26 -94.843552 0.000327 BFGS: 42 16:01:26 -94.843552 0.000053 BFGS: 43 16:01:26 -94.843552 0.000003 BFGS: 44 16:01:26 -94.843552 0.000000 BFGS: 45 16:01:27 -94.843552 0.000000 BFGS: 46 16:01:27 -94.843552 0.000000 Minimization converged after 46 steps. Maximum force component: 1.760400730206552e-10 eV/Angstrom Maximum stress component: 2.8513272551944554e-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([[5.6500287408386205, 6.507949238564125e-17, -3.352661047160257e-16], [-2.8250143704193103, 4.893068421678449, -6.1790723692317e-16], [-6.706758348627891e-16, -1.0402122511786057e-15, 11.396458062033666]]) forces = [[-1.03601175e-26 -1.60676371e-26 1.76040073e-10] [ 1.03601175e-26 1.60676371e-26 -1.76040073e-10] [-1.03603651e-26 -1.60676371e-26 1.76040073e-10] [ 1.03600866e-26 1.60676371e-26 -1.76040073e-10] [-1.03599937e-26 -1.60676371e-26 1.76040073e-10] [ 1.03601175e-26 1.60676371e-26 -1.76040073e-10] [-4.95231865e-31 8.57766752e-31 -1.08320636e-46] [-4.95231865e-31 8.57766752e-31 -1.08320636e-46] [-4.95231865e-31 8.57766752e-31 -1.08320636e-46] [ 7.05426595e-46 1.09411037e-45 -1.19869603e-29] [-2.35142198e-46 -3.64703457e-46 3.99565343e-30] [ 7.05426595e-46 1.09411037e-45 -1.19869603e-29]] stress = [-7.40638676e-12 -7.40638676e-12 2.85132726e-11 7.06505019e-26 2.43785995e-26 3.26196495e-27] energy per atom = -7.903629337741933 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0