element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A3B4C_mP16_11_a2e_2ef_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.5545', '0.53230226', '0.29626591', '98.4928', '0.45743075', '0.22714992', '0.73918557', '0.87100239', '0.18731799', '0.092092217', '0.90708465', '0.45408229', '0.26077177', '0.62855013', '0.63841968', '0.99355906', '0.32073264'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.45743075 0.25 0.23028083] [0.73918557 0.25 0.86818318] [0.18731799 0.25 0.09522577] [0.90708465 0.25 0.45300236] [0.36158032 0.00644094 0.68231296] [0.26077177 0.25 0.63222164]] spacegroup = 11 cell = [[17.5568, 0, 0], [0, 9.3443, 0], [-0.77263213429199, 0, 5.1430885881015]] ========================================= Step Time Energy fmax BFGS: 0 16:31:33 -35.414336 4.0007 BFGS: 1 16:31:33 -36.181943 2.5443 BFGS: 2 16:31:33 -36.604307 1.6107 BFGS: 3 16:31:34 -36.882900 1.2931 BFGS: 4 16:31:34 -37.077788 1.3071 BFGS: 5 16:31:34 -37.208515 1.3080 BFGS: 6 16:31:35 -37.321801 1.2063 BFGS: 7 16:31:35 -37.431738 1.1862 BFGS: 8 16:31:36 -37.534592 1.1794 BFGS: 9 16:31:36 -37.622913 0.9932 BFGS: 10 16:31:37 -37.684505 0.6034 BFGS: 11 16:31:38 -37.704375 0.2454 BFGS: 12 16:31:38 -37.709964 0.1730 BFGS: 13 16:31:39 -37.717505 0.2462 BFGS: 14 16:31:39 -37.720413 0.2046 BFGS: 15 16:31:40 -37.725415 0.1647 BFGS: 16 16:31:41 -37.728825 0.1656 BFGS: 17 16:31:41 -37.732788 0.2005 BFGS: 18 16:31:42 -37.736916 0.2445 BFGS: 19 16:31:43 -37.741190 0.1932 BFGS: 20 16:31:44 -37.744415 0.1517 BFGS: 21 16:31:45 -37.747432 0.1895 BFGS: 22 16:31:45 -37.751748 0.2291 BFGS: 23 16:31:46 -37.758787 0.2696 BFGS: 24 16:31:46 -37.765791 0.2850 BFGS: 25 16:31:47 -37.773237 0.2851 BFGS: 26 16:31:48 -37.780825 0.2722 BFGS: 27 16:31:49 -37.788452 0.2538 BFGS: 28 16:31:49 -37.795901 0.2348 BFGS: 29 16:31:50 -37.803276 0.2398 BFGS: 30 16:31:50 -37.810240 0.2348 BFGS: 31 16:31:51 -37.817366 0.2131 BFGS: 32 16:31:52 -37.824147 0.2044 BFGS: 33 16:31:52 -37.830676 0.2047 BFGS: 34 16:31:53 -37.835616 0.1460 BFGS: 35 16:31:53 -37.837574 0.0976 BFGS: 36 16:31:54 -37.839021 0.1230 BFGS: 37 16:31:54 -37.839765 0.1279 BFGS: 38 16:31:54 -37.841142 0.1264 BFGS: 39 16:31:55 -37.843068 0.1047 BFGS: 40 16:31:55 -37.845713 0.1487 BFGS: 41 16:31:56 -37.848463 0.1791 BFGS: 42 16:31:56 -37.851543 0.1735 BFGS: 43 16:31:57 -37.855930 0.1613 BFGS: 44 16:31:57 -37.860688 0.1520 BFGS: 45 16:31:58 -37.863189 0.0661 BFGS: 46 16:31:58 -37.863649 0.0243 BFGS: 47 16:31:58 -37.863727 0.0157 BFGS: 48 16:31:58 -37.863756 0.0165 BFGS: 49 16:31:58 -37.863844 0.0203 BFGS: 50 16:31:58 -37.863933 0.0183 BFGS: 51 16:31:59 -37.864006 0.0099 BFGS: 52 16:31:59 -37.864027 0.0046 BFGS: 53 16:31:59 -37.864031 0.0044 BFGS: 54 16:32:00 -37.864034 0.0042 BFGS: 55 16:32:00 -37.864039 0.0036 BFGS: 56 16:32:01 -37.864046 0.0058 BFGS: 57 16:32:02 -37.864052 0.0068 BFGS: 58 16:32:02 -37.864056 0.0055 BFGS: 59 16:32:03 -37.864058 0.0033 BFGS: 60 16:32:04 -37.864060 0.0026 BFGS: 61 16:32:04 -37.864063 0.0025 BFGS: 62 16:32:05 -37.864064 0.0031 BFGS: 63 16:32:05 -37.864066 0.0025 BFGS: 64 16:32:05 -37.864067 0.0022 BFGS: 65 16:32:06 -37.864068 0.0022 BFGS: 66 16:32:06 -37.864069 0.0021 BFGS: 67 16:32:07 -37.864070 0.0026 BFGS: 68 16:32:08 -37.864071 0.0022 BFGS: 69 16:32:08 -37.864071 0.0012 BFGS: 70 16:32:09 -37.864072 0.0011 BFGS: 71 16:32:10 -37.864072 0.0012 BFGS: 72 16:32:10 -37.864072 0.0014 BFGS: 73 16:32:11 -37.864073 0.0019 BFGS: 74 16:32:12 -37.864074 0.0034 BFGS: 75 16:32:13 -37.864076 0.0051 BFGS: 76 16:32:14 -37.864078 0.0061 BFGS: 77 16:32:14 -37.864081 0.0054 BFGS: 78 16:32:15 -37.864084 0.0030 BFGS: 79 16:32:16 -37.864085 0.0010 BFGS: 80 16:32:16 -37.864085 0.0003 BFGS: 81 16:32:17 -37.864085 0.0001 BFGS: 82 16:32:18 -37.864085 0.0000 BFGS: 83 16:32:18 -37.864085 0.0000 BFGS: 84 16:32:19 -37.864085 0.0000 BFGS: 85 16:32:20 -37.864085 0.0000 BFGS: 86 16:32:20 -37.864085 0.0000 BFGS: 87 16:32:21 -37.864085 0.0000 Minimization converged after 87 steps. Maximum force component: 5.8647477220268475e-09 eV/Angstrom Maximum stress component: 2.5665704172043633e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.03317631e-34 5.00000000e-01 1.76471830e-33] [4.35547170e-01 2.50000000e-01 2.17773585e-01] [5.64452830e-01 7.50000000e-01 7.82226415e-01] [7.39769999e-01 2.50000000e-01 8.69885000e-01] [2.60230001e-01 7.50000000e-01 1.30115000e-01] [1.84876191e-01 2.50000000e-01 9.24380954e-02] [8.15123809e-01 7.50000000e-01 9.07561905e-01] [9.09556151e-01 2.50000000e-01 4.54778076e-01] [9.04438486e-02 7.50000000e-01 5.45221924e-01] [3.70320330e-01 9.85588061e-01 6.85160164e-01] [6.29679670e-01 4.85588061e-01 3.14839836e-01] [6.29679670e-01 1.44119389e-02 3.14839836e-01] [3.70320330e-01 5.14411939e-01 6.85160164e-01] [2.64153936e-01 2.50000000e-01 6.32076968e-01] [7.35846064e-01 7.50000000e-01 3.67923032e-01]] cellpar = Cell([[16.31075631846728, -1.6694523314870842e-18, -0.23670706538773614], [-7.150096028564992e-19, 9.132592555861754, 1.674229048082686e-17], [-0.7877265081425716, 9.481094054363854e-18, 5.2499243456681715]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.46996238e-09 -2.86494799e-27 -1.65902689e-09] [ 1.46996238e-09 2.86494799e-27 1.65902689e-09] [ 2.39466095e-09 -5.53598949e-27 -2.98314611e-09] [-2.39466095e-09 5.53598949e-27 2.98314611e-09] [-4.10007725e-10 2.32905595e-28 1.12353220e-10] [ 4.10007725e-10 -2.32905595e-28 -1.12353220e-10] [-3.57486709e-09 1.07970819e-26 5.86474772e-09] [ 3.57486709e-09 -1.07970819e-26 -5.86474772e-09] [ 8.77732179e-11 2.67728552e-09 5.18820420e-10] [-8.77732179e-11 2.67728552e-09 -5.18820420e-10] [-8.77732179e-11 -2.67728552e-09 -5.18820420e-10] [ 8.77732179e-11 -2.67728552e-09 5.18820420e-10] [ 2.40436313e-09 1.04055089e-27 6.82100825e-10] [-2.40436313e-09 -1.04055089e-27 -6.82100825e-10]] stress = [-6.63754520e-12 1.09187831e-12 1.28230776e-12 2.00517318e-30 2.56657042e-11 -5.91183043e-31] energy per atom = -2.3665053228715864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4C_mP16_11_a2e_2ef_e, while relaxed is A3B4C_oC32_63_a2c_2cf_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.