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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== 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 16:06:41 38.745939 24.3102 BFGS: 1 16:06:41 32.462213 22.1770 BFGS: 2 16:06:41 27.140677 20.3166 BFGS: 3 16:06:41 22.586110 18.6852 BFGS: 4 16:06:41 18.658143 17.2490 BFGS: 5 16:06:41 15.250106 15.9805 BFGS: 6 16:06:41 12.278162 14.8556 BFGS: 7 16:06:41 9.674779 13.8575 BFGS: 8 16:06:41 7.386159 12.9578 BFGS: 9 16:06:41 5.364653 12.1448 BFGS: 10 16:06:41 3.572368 11.4049 BFGS: 11 16:06:42 1.977581 10.7270 BFGS: 12 16:06:42 0.553636 10.1019 BFGS: 13 16:06:42 -0.721942 9.5224 BFGS: 14 16:06:42 -1.868162 8.9826 BFGS: 15 16:06:42 -2.901264 8.4800 BFGS: 16 16:06:42 -3.834472 8.0061 BFGS: 17 16:06:42 -4.680110 7.5648 BFGS: 18 16:06:42 -5.448230 7.1440 BFGS: 19 16:06:42 -6.147411 6.7463 BFGS: 20 16:06:42 -6.785787 6.3759 BFGS: 21 16:06:42 -7.368941 6.0163 BFGS: 22 16:06:42 -7.902293 5.6754 BFGS: 23 16:06:42 -8.390784 5.3515 BFGS: 24 16:06:42 -8.838719 5.0434 BFGS: 25 16:06:43 -9.249950 4.7521 BFGS: 26 16:06:43 -9.627746 4.4722 BFGS: 27 16:06:43 -9.974982 4.2051 BFGS: 28 16:06:43 -10.294249 3.9500 BFGS: 29 16:06:43 -10.587851 3.7082 BFGS: 30 16:06:43 -10.858403 3.4976 BFGS: 31 16:06:43 -11.106245 3.2731 BFGS: 32 16:06:43 -11.334886 3.0582 BFGS: 33 16:06:43 -11.545245 2.8524 BFGS: 34 16:06:43 -11.738651 2.6553 BFGS: 35 16:06:43 -11.916387 2.4671 BFGS: 36 16:06:44 -12.079557 2.2861 BFGS: 37 16:06:44 -12.229036 2.1126 BFGS: 38 16:06:44 -12.365740 1.9465 BFGS: 39 16:06:44 -12.490525 1.7879 BFGS: 40 16:06:44 -12.604171 1.6352 BFGS: 41 16:06:44 -12.707391 1.4889 BFGS: 42 16:06:44 -12.800858 1.3489 BFGS: 43 16:06:44 -12.885206 1.2148 BFGS: 44 16:06:44 -12.961051 1.0880 BFGS: 45 16:06:44 -13.029251 0.9724 BFGS: 46 16:06:44 -13.089968 0.8542 BFGS: 47 16:06:44 -13.143701 0.7411 BFGS: 48 16:06:44 -13.190911 0.6331 BFGS: 49 16:06:45 -13.232041 0.5300 BFGS: 50 16:06:45 -13.267516 0.4316 BFGS: 51 16:06:45 -13.297747 0.3681 BFGS: 52 16:06:45 -13.323143 0.3565 BFGS: 53 16:06:45 -13.344112 0.3425 BFGS: 54 16:06:45 -13.361075 0.3258 BFGS: 55 16:06:45 -13.374535 0.3062 BFGS: 56 16:06:45 -13.385082 0.2823 BFGS: 57 16:06:45 -13.393541 0.2522 BFGS: 58 16:06:45 -13.401298 0.2112 BFGS: 59 16:06:45 -13.409545 0.2065 BFGS: 60 16:06:46 -13.420404 0.2018 BFGS: 61 16:06:46 -13.428579 0.1437 BFGS: 62 16:06:46 -13.432088 0.0736 BFGS: 63 16:06:46 -13.432878 0.0723 BFGS: 64 16:06:46 -13.433569 0.0682 BFGS: 65 16:06:46 -13.434338 0.0626 BFGS: 66 16:06:46 -13.439858 0.0674 BFGS: 67 16:06:46 -13.444839 0.0541 BFGS: 68 16:06:46 -13.447312 0.0271 BFGS: 69 16:06:46 -13.448142 0.0020 BFGS: 70 16:06:46 -13.448144 0.0002 BFGS: 71 16:06:46 -13.448144 0.0000 BFGS: 72 16:06:46 -13.448144 0.0000 BFGS: 73 16:06:47 -13.448144 0.0000 Minimization converged after 73 steps. Maximum force component: 2.0170312040971687e-09 eV/Angstrom Maximum stress component: 3.4766052909664364e-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 7.63354555e-01] [1.07833505e-17 1.88251467e-16 2.36645445e-01] [6.66666667e-01 3.33333333e-01 9.66878884e-02] [6.66666667e-01 3.33333333e-01 5.69978778e-01] [3.33333333e-01 6.66666667e-01 4.30021222e-01] [3.33333333e-01 6.66666667e-01 9.03312112e-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([[6.884102970059166, -2.73927595023646e-17, 4.159580025020349e-16], [-3.4420514850295816, 5.961808054339144, 7.92980462626341e-16], [2.9019421208031675e-16, 3.008924767635545e-15, 15.38645879812961]]) forces = [[ 3.80419743e-26 3.94443875e-25 2.01703120e-09] [-3.80419802e-26 -3.94443922e-25 -2.01703120e-09] [ 3.80419802e-26 3.94443856e-25 2.01703120e-09] [-3.80419519e-26 -3.94443922e-25 -2.01703120e-09] [ 3.80419755e-26 3.94443864e-25 2.01703120e-09] [-3.80420256e-26 -3.94443922e-25 -2.01703120e-09] [-7.66035114e-33 -8.16499531e-33 -9.27191208e-31] [ 1.88562490e-32 -1.63299906e-32 -2.02296264e-30] [-4.71406224e-33 -8.16499531e-33 -9.27191208e-31] [-1.41421867e-32 8.16499531e-33 3.79305494e-31] [ 3.53554668e-33 -8.16499531e-33 3.37160439e-31] [ 7.15383965e-48 7.41757224e-47 3.79305494e-31]] stress = [ 3.47660529e-11 3.47660529e-11 -2.78790682e-11 -7.93397725e-27 -9.85888197e-28 -3.20064415e-27] energy per atom = -1.1206786850288906 =============================================== ==== 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 16:06:49 40.742392 24.2405 BFGS: 1 16:06:49 34.204697 22.0128 BFGS: 2 16:06:49 28.477271 20.0047 BFGS: 3 16:06:49 23.425571 18.1967 BFGS: 4 16:06:49 18.956249 16.5564 BFGS: 5 16:06:49 14.984726 15.0726 BFGS: 6 16:06:50 11.451047 13.7297 BFGS: 7 16:06:50 8.306594 12.5121 BFGS: 8 16:06:50 5.511070 11.4046 BFGS: 9 16:06:50 3.030353 10.3939 BFGS: 10 16:06:50 0.834990 9.4688 BFGS: 11 16:06:50 -1.101319 8.6208 BFGS: 12 16:06:50 -2.802347 7.8437 BFGS: 13 16:06:50 -4.290115 7.1326 BFGS: 14 16:06:50 -5.585323 6.4833 BFGS: 15 16:06:50 -6.708639 5.9036 BFGS: 16 16:06:50 -7.677358 5.3628 BFGS: 17 16:06:50 -8.509157 4.8733 BFGS: 18 16:06:50 -9.220781 4.4324 BFGS: 19 16:06:51 -9.827494 4.0306 BFGS: 20 16:06:51 -10.343367 3.6660 BFGS: 21 16:06:51 -10.781095 3.3344 BFGS: 22 16:06:51 -11.152018 3.0319 BFGS: 23 16:06:51 -11.466155 2.7552 BFGS: 24 16:06:51 -11.732259 2.5010 BFGS: 25 16:06:51 -11.957903 2.2666 BFGS: 26 16:06:51 -12.149583 2.0497 BFGS: 27 16:06:51 -12.312857 1.8488 BFGS: 28 16:06:51 -12.452367 1.6609 BFGS: 29 16:06:51 -12.572048 1.4850 BFGS: 30 16:06:51 -12.675185 1.3200 BFGS: 31 16:06:51 -12.764525 1.1649 BFGS: 32 16:06:51 -12.842345 1.0188 BFGS: 33 16:06:52 -12.910647 0.8916 BFGS: 34 16:06:52 -12.972396 0.7610 BFGS: 35 16:06:52 -13.027838 0.6614 BFGS: 36 16:06:52 -13.077392 0.6454 BFGS: 37 16:06:52 -13.121939 0.6255 BFGS: 38 16:06:52 -13.162210 0.6015 BFGS: 39 16:06:52 -13.198812 0.5734 BFGS: 40 16:06:52 -13.232249 0.5410 BFGS: 41 16:06:52 -13.262941 0.5040 BFGS: 42 16:06:52 -13.291231 0.4619 BFGS: 43 16:06:52 -13.317413 0.4141 BFGS: 44 16:06:52 -13.341720 0.3597 BFGS: 45 16:06:52 -13.364329 0.2961 BFGS: 46 16:06:52 -13.385339 0.2688 BFGS: 47 16:06:53 -13.402831 0.2704 BFGS: 48 16:06:53 -13.412251 0.2351 BFGS: 49 16:06:53 -13.418972 0.1673 BFGS: 50 16:06:53 -13.422480 0.0989 BFGS: 51 16:06:53 -13.423589 0.0803 BFGS: 52 16:06:53 -13.424577 0.0758 BFGS: 53 16:06:53 -13.425868 0.0845 BFGS: 54 16:06:53 -13.431738 0.1022 BFGS: 55 16:06:53 -13.438332 0.0978 BFGS: 56 16:06:53 -13.444058 0.0653 BFGS: 57 16:06:53 -13.447796 0.0206 BFGS: 58 16:06:53 -13.448142 0.0024 BFGS: 59 16:06:54 -13.448144 0.0002 BFGS: 60 16:06:54 -13.448144 0.0000 BFGS: 61 16:06:54 -13.448144 0.0000 BFGS: 62 16:06:54 -13.448144 0.0000 Minimization converged after 62 steps. Maximum force component: 4.4402905920980705e-09 eV/Angstrom Maximum stress component: 3.748814228830229e-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 7.63354555e-01] [3.91223108e-17 1.89266924e-16 2.36645445e-01] [6.66666667e-01 3.33333333e-01 9.66878883e-02] [6.66666667e-01 3.33333333e-01 5.69978778e-01] [3.33333333e-01 6.66666667e-01 4.30021222e-01] [3.33333333e-01 6.66666667e-01 9.03312112e-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([[6.884102968734619, -1.9345826860078457e-18, 6.030846234526504e-17], [-3.4420514843673096, 5.961808053192051, 1.0028353735133848e-16], [1.1744237805106012e-16, 1.2277310500494102e-15, 15.386458801475447]]) forces = [[ 3.38923293e-26 3.54303656e-25 4.44029059e-09] [-3.38923482e-26 -3.54303656e-25 -4.44029059e-09] [ 3.38923670e-26 3.54303591e-25 4.44029059e-09] [-3.38923293e-26 -3.54303656e-25 -4.44029059e-09] [ 3.38923387e-26 3.54303673e-25 4.44029059e-09] [-3.38923293e-26 -3.54303656e-25 -4.44029059e-09] [ 1.88562490e-32 -9.79799437e-32 -3.16087912e-31] [ 7.54249958e-32 6.53199625e-32 2.52870330e-31] [ 1.88562490e-32 -9.79799437e-32 -2.95015384e-31] [ 3.77124979e-32 6.53199625e-32 -1.68580220e-31] [-3.77124979e-32 6.53199625e-32 1.68580220e-31] [ 3.77124979e-32 6.53199625e-32 -1.68580220e-31]] stress = [ 2.47646185e-11 2.47646185e-11 3.74881423e-11 -1.36597125e-27 -2.19806744e-29 -4.47275418e-27] energy per atom = -1.1206786850288908 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0