element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: AB2C_oC32_36_2a_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6922', '4.444461', '2.9425003', '0.34436713', '0.51460596', '0.50970463', '0.73738626', '0.30857604', '0.018878595', '0.1468182', '0.24536963', '0.99871443', '0.99352694', '0.83927993', '0.28385667', '0.86924352', '0.94997632', '0.27947947', '0.21470962'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Cs', 'I', 'I', 'I', 'I', 'Li', 'Li'] representative atom coordinates = [[0. 0.34436713 0.51460596] [0. 0.50970463 0.73738626] [0. 0.30857604 0.0188786 ] [0. 0.1468182 0.24536963] [0. 0.99871443 0.99352694] [0. 0.83927993 0.28385667] [0. 0.86924352 0.94997632] [0. 0.27947947 0.21470962]] spacegroup = 36 cell = [[4.6922, 0, 0], [0, 20.8543, 0], [0, 0, 13.8068]] ========================================= Step Time Energy fmax BFGS: 0 14:11:27 -65.221253 11.3919 BFGS: 1 14:11:27 -70.285578 6.8120 BFGS: 2 14:11:27 -73.883897 4.6893 BFGS: 3 14:11:28 -76.564334 3.2652 BFGS: 4 14:11:28 -78.095331 1.8032 BFGS: 5 14:11:28 -78.837715 0.6392 BFGS: 6 14:11:28 -78.989972 0.7109 BFGS: 7 14:11:28 -79.043864 0.7495 BFGS: 8 14:11:28 -79.168315 0.7496 BFGS: 9 14:11:28 -79.262056 0.6815 BFGS: 10 14:11:28 -79.345564 0.5823 BFGS: 11 14:11:28 -79.418239 0.4770 BFGS: 12 14:11:28 -79.480075 0.4388 BFGS: 13 14:11:28 -79.535317 0.4528 BFGS: 14 14:11:29 -79.588239 0.4586 BFGS: 15 14:11:29 -79.640238 0.4580 BFGS: 16 14:11:29 -79.692377 0.4502 BFGS: 17 14:11:29 -79.744201 0.4862 BFGS: 18 14:11:29 -79.794665 0.5220 BFGS: 19 14:11:29 -79.843722 0.5456 BFGS: 20 14:11:29 -79.890900 0.5563 BFGS: 21 14:11:30 -79.936207 0.5530 BFGS: 22 14:11:30 -79.979790 0.5338 BFGS: 23 14:11:31 -80.022006 0.4947 BFGS: 24 14:11:31 -80.059826 0.4355 BFGS: 25 14:11:31 -80.092721 0.3800 BFGS: 26 14:11:31 -80.131476 0.3266 BFGS: 27 14:11:32 -80.165972 0.4009 BFGS: 28 14:11:32 -80.196699 0.4142 BFGS: 29 14:11:32 -80.225155 0.3832 BFGS: 30 14:11:33 -80.252748 0.3155 BFGS: 31 14:11:33 -80.279307 0.2715 BFGS: 32 14:11:33 -80.304448 0.3063 BFGS: 33 14:11:34 -80.322332 0.3158 BFGS: 34 14:11:34 -80.334146 0.3069 BFGS: 35 14:11:34 -80.349447 0.2850 BFGS: 36 14:11:35 -80.363099 0.2571 BFGS: 37 14:11:35 -80.379321 0.2320 BFGS: 38 14:11:36 -80.393980 0.2218 BFGS: 39 14:11:36 -80.403600 0.1228 BFGS: 40 14:11:36 -80.407320 0.0674 BFGS: 41 14:11:37 -80.409204 0.0664 BFGS: 42 14:11:37 -80.411035 0.0669 BFGS: 43 14:11:37 -80.412909 0.0634 BFGS: 44 14:11:38 -80.414766 0.0634 BFGS: 45 14:11:38 -80.416319 0.0506 BFGS: 46 14:11:38 -80.417512 0.0469 BFGS: 47 14:11:39 -80.418486 0.0527 BFGS: 48 14:11:39 -80.419190 0.0606 BFGS: 49 14:11:39 -80.419875 0.0686 BFGS: 50 14:11:40 -80.420662 0.0736 BFGS: 51 14:11:40 -80.421688 0.0735 BFGS: 52 14:11:41 -80.422979 0.0932 BFGS: 53 14:11:41 -80.424459 0.0920 BFGS: 54 14:11:41 -80.425877 0.0622 BFGS: 55 14:11:41 -80.427003 0.0521 BFGS: 56 14:11:42 -80.427820 0.0464 BFGS: 57 14:11:42 -80.428524 0.0470 BFGS: 58 14:11:43 -80.429487 0.0508 BFGS: 59 14:11:43 -80.430429 0.0534 BFGS: 60 14:11:43 -80.432040 0.0576 BFGS: 61 14:11:44 -80.433318 0.0539 BFGS: 62 14:11:45 -80.434188 0.0483 BFGS: 63 14:11:45 -80.434751 0.0360 BFGS: 64 14:11:45 -80.434998 0.0189 BFGS: 65 14:11:46 -80.435111 0.0166 BFGS: 66 14:11:46 -80.435191 0.0168 BFGS: 67 14:11:47 -80.435306 0.0162 BFGS: 68 14:11:47 -80.435455 0.0171 BFGS: 69 14:11:48 -80.435578 0.0119 BFGS: 70 14:11:48 -80.435611 0.0048 BFGS: 71 14:11:48 -80.435616 0.0024 BFGS: 72 14:11:49 -80.435617 0.0023 BFGS: 73 14:11:49 -80.435617 0.0021 BFGS: 74 14:11:50 -80.435619 0.0023 BFGS: 75 14:11:50 -80.435622 0.0034 BFGS: 76 14:11:51 -80.435625 0.0033 BFGS: 77 14:11:51 -80.435627 0.0017 BFGS: 78 14:11:51 -80.435628 0.0004 BFGS: 79 14:11:52 -80.435628 0.0000 BFGS: 80 14:11:53 -80.435628 0.0000 BFGS: 81 14:11:53 -80.435628 0.0000 BFGS: 82 14:11:53 -80.435628 0.0000 BFGS: 83 14:11:54 -80.435628 0.0000 BFGS: 84 14:11:55 -80.435628 0.0000 BFGS: 85 14:11:55 -80.435628 0.0000 BFGS: 86 14:11:56 -80.435628 0.0000 Minimization converged after 86 steps. Maximum force component: 5.9980514340030044e-09 eV/Angstrom Maximum stress component: 8.102729551768596e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0.00000000e+00 3.59206424e-01 5.04622433e-01] [0.00000000e+00 6.40793576e-01 4.62243302e-03] [5.00000000e-01 8.59206424e-01 5.04622433e-01] [5.00000000e-01 1.40793576e-01 4.62243302e-03] [0.00000000e+00 4.97569087e-01 7.64980362e-01] [1.92781067e-35 5.02430913e-01 2.64980362e-01] [5.00000000e-01 9.97569087e-01 7.64980362e-01] [5.00000000e-01 2.43091341e-03 2.64980362e-01] [1.89728462e-35 2.83506443e-01 3.46665634e-03] [0.00000000e+00 7.16493557e-01 5.03466656e-01] [5.00000000e-01 7.83506443e-01 3.46665634e-03] [5.00000000e-01 2.16493557e-01 5.03466656e-01] [0.00000000e+00 1.42052204e-01 2.30706871e-01] [1.49432880e-35 8.57947796e-01 7.30706871e-01] [5.00000000e-01 6.42052204e-01 2.30706871e-01] [5.00000000e-01 3.57947796e-01 7.30706871e-01] [0.00000000e+00 9.94747314e-01 9.17066747e-03] [0.00000000e+00 5.25268585e-03 5.09170667e-01] [5.00000000e-01 4.94747314e-01 9.17066747e-03] [5.00000000e-01 5.05252686e-01 5.09170667e-01] [0.00000000e+00 8.60809693e-01 2.77137215e-01] [1.40240149e-35 1.39190307e-01 7.77137215e-01] [5.00000000e-01 3.60809693e-01 2.77137215e-01] [5.00000000e-01 6.39190307e-01 7.77137215e-01] [1.27206854e-35 8.63344623e-01 9.47651216e-01] [0.00000000e+00 1.36655377e-01 4.47651216e-01] [5.00000000e-01 3.63344623e-01 9.47651216e-01] [5.00000000e-01 6.36655377e-01 4.47651216e-01] [1.53108121e-36 2.79551565e-01 2.20574575e-01] [0.00000000e+00 7.20448435e-01 7.20574575e-01] [5.00000000e-01 7.79551565e-01 2.20574575e-01] [5.00000000e-01 2.20448435e-01 7.20574575e-01]] cellpar = Cell([4.520514103050648, 21.48755871684168, 13.556619759920261]) forces = [[ 0.00000000e+00 1.28641496e-09 -1.68431302e-09] [ 0.00000000e+00 -1.28641496e-09 -1.68431302e-09] [ 0.00000000e+00 1.28641496e-09 -1.68431302e-09] [ 0.00000000e+00 -1.28641496e-09 -1.68431302e-09] [ 0.00000000e+00 -5.17142311e-10 1.33737638e-10] [ 0.00000000e+00 5.17142311e-10 1.33737638e-10] [ 0.00000000e+00 -5.17142311e-10 1.33737638e-10] [ 0.00000000e+00 5.17142311e-10 1.33737638e-10] [ 0.00000000e+00 5.99805143e-09 1.70394383e-10] [ 0.00000000e+00 -5.99805143e-09 1.70394383e-10] [ 0.00000000e+00 5.99805143e-09 1.70394383e-10] [ 0.00000000e+00 -5.99805143e-09 1.70394383e-10] [ 0.00000000e+00 5.95366139e-10 7.38334678e-10] [ 0.00000000e+00 -5.95366139e-10 7.38334678e-10] [ 0.00000000e+00 5.95366139e-10 7.38334678e-10] [ 0.00000000e+00 -5.95366139e-10 7.38334678e-10] [ 0.00000000e+00 -2.59212232e-09 -4.56618247e-10] [ 0.00000000e+00 2.59212232e-09 -4.56618247e-10] [ 0.00000000e+00 -2.59212232e-09 -4.56618247e-10] [ 0.00000000e+00 2.59212232e-09 -4.56618247e-10] [ 0.00000000e+00 -1.45203333e-09 -9.64883583e-10] [ 0.00000000e+00 1.45203333e-09 -9.64883583e-10] [ 0.00000000e+00 -1.45203333e-09 -9.64883583e-10] [ 0.00000000e+00 1.45203333e-09 -9.64883583e-10] [ 0.00000000e+00 -3.53576000e-09 3.40200913e-09] [ 0.00000000e+00 3.53576000e-09 3.40200913e-09] [ 0.00000000e+00 -3.53576000e-09 3.40200913e-09] [ 0.00000000e+00 3.53576000e-09 3.40200913e-09] [ 0.00000000e+00 1.10392041e-09 -1.33866092e-09] [ 0.00000000e+00 -1.10392041e-09 -1.33866092e-09] [ 0.00000000e+00 1.10392041e-09 -1.33866092e-09] [ 0.00000000e+00 -1.10392041e-09 -1.33866092e-09]] stress = [8.10272955e-11 4.04073208e-11 1.72648142e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5136133618224816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0