element(s): ['Cl', 'Cs', 'Li'] AFLOW prototype label: A2BC_mC32_15_2ef_f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3694', '1.8945504', '1.5664505', '122.0958', '0.14306513', '0.56191297', '0.041737418', '0.88476785', '0.089691011', '0.45829874', '0.84407219', '0.43578361', '0.12612982', '0.051477019', '0.13483596'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cs', 'Li'] representative atom coordinates = [[0. 0.14306513 0.25 ] [0. 0.56191297 0.25 ] [0.54173742 0.38476785 0.08969101] [0.95829874 0.34407219 0.43578361] [0.12612982 0.05147702 0.13483596]] spacegroup = 15 cell = [[7.3694, 0, 0], [0, 13.9617, 0], [-6.133642067178, 0, 9.7794556817721]] ========================================= Step Time Energy fmax BFGS: 0 16:06:42 -93.121900 3.0774 BFGS: 1 16:06:42 -94.440289 2.0097 BFGS: 2 16:06:42 -95.626170 1.6680 BFGS: 3 16:06:42 -96.459214 1.7934 BFGS: 4 16:06:42 -97.020077 1.8451 BFGS: 5 16:06:43 -97.426383 1.8511 BFGS: 6 16:06:43 -97.762282 1.8362 BFGS: 7 16:06:43 -98.061598 1.8024 BFGS: 8 16:06:43 -98.336680 1.7557 BFGS: 9 16:06:43 -98.593083 1.7142 BFGS: 10 16:06:43 -98.833496 1.6983 BFGS: 11 16:06:43 -99.059901 1.6707 BFGS: 12 16:06:43 -99.273632 1.6339 BFGS: 13 16:06:43 -99.476255 1.5914 BFGS: 14 16:06:44 -99.669060 1.5398 BFGS: 15 16:06:44 -99.852649 1.4818 BFGS: 16 16:06:44 -100.024509 1.4190 BFGS: 17 16:06:44 -100.185288 1.3538 BFGS: 18 16:06:44 -100.334796 1.2840 BFGS: 19 16:06:44 -100.473219 1.2097 BFGS: 20 16:06:44 -100.600548 1.1315 BFGS: 21 16:06:44 -100.716806 1.0514 BFGS: 22 16:06:44 -100.821942 0.9672 BFGS: 23 16:06:44 -100.916278 0.8795 BFGS: 24 16:06:44 -101.000267 0.7915 BFGS: 25 16:06:44 -101.073691 0.7007 BFGS: 26 16:06:45 -101.137459 0.6059 BFGS: 27 16:06:45 -101.191946 0.5151 BFGS: 28 16:06:45 -101.237690 0.4231 BFGS: 29 16:06:45 -101.275734 0.3321 BFGS: 30 16:06:45 -101.307731 0.3033 BFGS: 31 16:06:45 -101.336277 0.2813 BFGS: 32 16:06:45 -101.365103 0.2396 BFGS: 33 16:06:45 -101.390311 0.2334 BFGS: 34 16:06:45 -101.410390 0.2045 BFGS: 35 16:06:45 -101.421307 0.1921 BFGS: 36 16:06:46 -101.427322 0.2088 BFGS: 37 16:06:46 -101.432632 0.1980 BFGS: 38 16:06:46 -101.437912 0.2070 BFGS: 39 16:06:46 -101.443219 0.2305 BFGS: 40 16:06:46 -101.449617 0.2422 BFGS: 41 16:06:46 -101.458045 0.2287 BFGS: 42 16:06:46 -101.468315 0.1877 BFGS: 43 16:06:46 -101.477166 0.1333 BFGS: 44 16:06:46 -101.484294 0.0760 BFGS: 45 16:06:46 -101.489035 0.0760 BFGS: 46 16:06:46 -101.490945 0.0666 BFGS: 47 16:06:47 -101.493205 0.0526 BFGS: 48 16:06:47 -101.494972 0.0446 BFGS: 49 16:06:47 -101.496131 0.0412 BFGS: 50 16:06:47 -101.496717 0.0262 BFGS: 51 16:06:47 -101.496974 0.0244 BFGS: 52 16:06:47 -101.497094 0.0261 BFGS: 53 16:06:47 -101.497150 0.0289 BFGS: 54 16:06:47 -101.497208 0.0307 BFGS: 55 16:06:47 -101.497313 0.0314 BFGS: 56 16:06:47 -101.497513 0.0296 BFGS: 57 16:06:47 -101.497807 0.0229 BFGS: 58 16:06:48 -101.498124 0.0218 BFGS: 59 16:06:48 -101.498307 0.0172 BFGS: 60 16:06:48 -101.498377 0.0110 BFGS: 61 16:06:48 -101.498412 0.0068 BFGS: 62 16:06:48 -101.498429 0.0053 BFGS: 63 16:06:48 -101.498436 0.0040 BFGS: 64 16:06:48 -101.498438 0.0039 BFGS: 65 16:06:48 -101.498440 0.0038 BFGS: 66 16:06:48 -101.498443 0.0035 BFGS: 67 16:06:48 -101.498447 0.0029 BFGS: 68 16:06:48 -101.498450 0.0028 BFGS: 69 16:06:49 -101.498452 0.0025 BFGS: 70 16:06:49 -101.498454 0.0018 BFGS: 71 16:06:49 -101.498455 0.0019 BFGS: 72 16:06:49 -101.498457 0.0021 BFGS: 73 16:06:49 -101.498459 0.0019 BFGS: 74 16:06:49 -101.498461 0.0012 BFGS: 75 16:06:49 -101.498462 0.0009 BFGS: 76 16:06:49 -101.498462 0.0006 BFGS: 77 16:06:49 -101.498462 0.0004 BFGS: 78 16:06:49 -101.498462 0.0004 BFGS: 79 16:06:49 -101.498462 0.0003 BFGS: 80 16:06:50 -101.498462 0.0003 BFGS: 81 16:06:50 -101.498462 0.0002 BFGS: 82 16:06:50 -101.498462 0.0001 BFGS: 83 16:06:50 -101.498462 0.0000 BFGS: 84 16:06:50 -101.498462 0.0000 BFGS: 85 16:06:50 -101.498462 0.0000 BFGS: 86 16:06:50 -101.498462 0.0000 BFGS: 87 16:06:51 -101.498462 0.0000 BFGS: 88 16:06:51 -101.498462 0.0000 BFGS: 89 16:06:51 -101.498462 0.0000 BFGS: 90 16:06:52 -101.498462 0.0000 BFGS: 91 16:06:52 -101.498462 0.0000 Minimization converged after 91 steps. Maximum force component: 5.471847041769138e-09 eV/Angstrom Maximum stress component: 7.080683676762163e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[3.82759607e-16 1.68078970e-01 2.50000000e-01] [5.00000000e-01 6.68078970e-01 2.50000000e-01] [1.27036400e-16 8.31921030e-01 7.50000000e-01] [5.00000000e-01 3.31921030e-01 7.50000000e-01] [3.82484211e-16 5.56488335e-01 2.50000000e-01] [5.00000000e-01 5.64883345e-02 2.50000000e-01] [1.27311795e-16 4.43511665e-01 7.50000000e-01] [5.00000000e-01 9.43511665e-01 7.50000000e-01] [5.38364119e-01 3.71323481e-01 9.60553313e-02] [4.61635881e-01 3.71323481e-01 4.03944669e-01] [3.83641189e-02 8.71323481e-01 9.60553313e-02] [9.61635881e-01 8.71323481e-01 4.03944669e-01] [4.61635881e-01 6.28676519e-01 9.03944669e-01] [5.38364119e-01 6.28676519e-01 5.96055331e-01] [9.61635881e-01 1.28676519e-01 9.03944669e-01] [3.83641189e-02 1.28676519e-01 5.96055331e-01] [9.85598360e-01 3.59090964e-01 4.45602234e-01] [1.44016403e-02 3.59090964e-01 5.43977660e-02] [4.85598360e-01 8.59090964e-01 4.45602234e-01] [5.14401640e-01 8.59090964e-01 5.43977660e-02] [1.44016403e-02 6.40909036e-01 5.54397766e-01] [9.85598360e-01 6.40909036e-01 9.45602234e-01] [5.14401640e-01 1.40909036e-01 5.54397766e-01] [4.85598360e-01 1.40909036e-01 9.45602234e-01] [1.08625027e-01 5.06406772e-02 1.34468902e-01] [8.91374973e-01 5.06406772e-02 3.65531098e-01] [6.08625027e-01 5.50640677e-01 1.34468902e-01] [3.91374973e-01 5.50640677e-01 3.65531098e-01] [8.91374973e-01 9.49359323e-01 8.65531098e-01] [1.08625027e-01 9.49359323e-01 6.34468902e-01] [3.91374973e-01 4.49359323e-01 8.65531098e-01] [6.08625027e-01 4.49359323e-01 6.34468902e-01]] cellpar = Cell([[6.959213711756307, 2.4675587488834336e-18, 0.10312976354540165], [4.9343190318783244e-18, 13.410652180170942, 2.517305341525323e-17], [-5.655135396676188, 1.5416414219250906e-17, 9.504424469111283]]) forces = [[ 2.01331290e-27 5.47184704e-09 1.02711707e-26] [ 2.01331290e-27 5.47184704e-09 1.02711707e-26] [-2.01365601e-27 -5.47184704e-09 -1.02711758e-26] [-2.01306893e-27 -5.47184704e-09 -1.02715807e-26] [-4.57327492e-28 -1.24293948e-09 -2.33311412e-27] [-4.57327492e-28 -1.24293948e-09 -2.33311412e-27] [ 4.56641260e-28 1.24293948e-09 2.33310395e-27] [ 4.57327492e-28 1.24293948e-09 2.33311412e-27] [ 8.38824068e-10 8.50634120e-10 1.22497133e-09] [-8.38824068e-10 8.50634120e-10 -1.22497133e-09] [ 8.38824068e-10 8.50634120e-10 1.22497133e-09] [-8.38824068e-10 8.50634120e-10 -1.22497133e-09] [-8.38824068e-10 -8.50634120e-10 -1.22497133e-09] [ 8.38824068e-10 -8.50634120e-10 1.22497133e-09] [-8.38824068e-10 -8.50634120e-10 -1.22497133e-09] [ 8.38824068e-10 -8.50634120e-10 1.22497133e-09] [ 8.29425972e-10 -2.96035268e-10 -9.39312960e-10] [-8.29425972e-10 -2.96035268e-10 9.39312960e-10] [ 8.29425972e-10 -2.96035268e-10 -9.39312960e-10] [-8.29425972e-10 -2.96035268e-10 9.39312960e-10] [-8.29425972e-10 2.96035268e-10 9.39312960e-10] [ 8.29425972e-10 2.96035268e-10 -9.39312960e-10] [-8.29425972e-10 2.96035268e-10 9.39312960e-10] [ 8.29425972e-10 2.96035268e-10 -9.39312960e-10] [ 2.09350640e-09 -2.99249625e-09 -1.06705324e-09] [-2.09350640e-09 -2.99249625e-09 1.06705324e-09] [ 2.09350640e-09 -2.99249625e-09 -1.06705324e-09] [-2.09350640e-09 -2.99249625e-09 1.06705324e-09] [-2.09350640e-09 2.99249625e-09 1.06705324e-09] [ 2.09350640e-09 2.99249625e-09 -1.06705324e-09] [-2.09350640e-09 2.99249625e-09 1.06705324e-09] [ 2.09350640e-09 2.99249625e-09 -1.06705324e-09]] stress = [2.85532012e-13 7.08068368e-11 3.17359569e-11 3.93207052e-27 1.94919768e-11 2.47874523e-27] energy per atom = -3.1718269504859733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0