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_001 ==== 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 17:46:14 -65.221253 11.391877 BFGS: 1 17:46:15 -70.285578 6.811963 BFGS: 2 17:46:16 -73.883897 4.689308 BFGS: 3 17:46:17 -76.564334 3.265242 BFGS: 4 17:46:17 -78.095331 1.803165 BFGS: 5 17:46:18 -78.837715 0.639182 BFGS: 6 17:46:20 -78.989972 0.710948 BFGS: 7 17:46:21 -79.043864 0.749460 BFGS: 8 17:46:23 -79.168315 0.749597 BFGS: 9 17:46:24 -79.262056 0.681486 BFGS: 10 17:46:27 -79.345564 0.582309 BFGS: 11 17:46:28 -79.418239 0.477046 BFGS: 12 17:46:30 -79.480075 0.438782 BFGS: 13 17:46:33 -79.535317 0.452842 BFGS: 14 17:46:35 -79.588239 0.458572 BFGS: 15 17:46:37 -79.640238 0.457975 BFGS: 16 17:46:39 -79.692377 0.450229 BFGS: 17 17:46:42 -79.744201 0.486216 BFGS: 18 17:46:44 -79.794665 0.521952 BFGS: 19 17:46:47 -79.843722 0.545577 BFGS: 20 17:46:50 -79.890900 0.556286 BFGS: 21 17:46:52 -79.936207 0.553042 BFGS: 22 17:46:54 -79.979790 0.533841 BFGS: 23 17:46:57 -80.022006 0.494734 BFGS: 24 17:46:58 -80.059826 0.435464 BFGS: 25 17:47:00 -80.092721 0.380035 BFGS: 26 17:47:02 -80.131476 0.326569 BFGS: 27 17:47:04 -80.165972 0.400876 BFGS: 28 17:47:05 -80.196699 0.414192 BFGS: 29 17:47:07 -80.225155 0.383183 BFGS: 30 17:47:09 -80.252748 0.315495 BFGS: 31 17:47:10 -80.279307 0.271543 BFGS: 32 17:47:12 -80.304448 0.306263 BFGS: 33 17:47:13 -80.322332 0.315800 BFGS: 34 17:47:14 -80.334146 0.306876 BFGS: 35 17:47:16 -80.349447 0.284970 BFGS: 36 17:47:17 -80.363099 0.257072 BFGS: 37 17:47:18 -80.379321 0.231962 BFGS: 38 17:47:20 -80.393980 0.221775 BFGS: 39 17:47:22 -80.403600 0.122822 BFGS: 40 17:47:23 -80.407320 0.067368 BFGS: 41 17:47:25 -80.409204 0.066421 BFGS: 42 17:47:27 -80.411035 0.066892 BFGS: 43 17:47:28 -80.412909 0.063396 BFGS: 44 17:47:30 -80.414766 0.063442 BFGS: 45 17:47:32 -80.416319 0.050554 BFGS: 46 17:47:33 -80.417512 0.046925 BFGS: 47 17:47:35 -80.418486 0.052723 BFGS: 48 17:47:37 -80.419190 0.060604 BFGS: 49 17:47:38 -80.419875 0.068627 BFGS: 50 17:47:40 -80.420662 0.073636 BFGS: 51 17:47:42 -80.421688 0.073540 BFGS: 52 17:47:43 -80.422979 0.093174 BFGS: 53 17:47:45 -80.424459 0.092001 BFGS: 54 17:47:47 -80.425877 0.062165 BFGS: 55 17:47:48 -80.427003 0.052077 BFGS: 56 17:47:50 -80.427820 0.046397 BFGS: 57 17:47:51 -80.428524 0.047000 BFGS: 58 17:47:53 -80.429487 0.050824 BFGS: 59 17:47:55 -80.430429 0.053423 BFGS: 60 17:47:56 -80.432040 0.057578 BFGS: 61 17:47:58 -80.433318 0.053927 BFGS: 62 17:48:00 -80.434188 0.048300 BFGS: 63 17:48:02 -80.434751 0.036037 BFGS: 64 17:48:03 -80.434998 0.018910 BFGS: 65 17:48:05 -80.435111 0.016596 BFGS: 66 17:48:06 -80.435191 0.016818 BFGS: 67 17:48:08 -80.435306 0.016221 BFGS: 68 17:48:10 -80.435455 0.017081 BFGS: 69 17:48:11 -80.435578 0.011891 BFGS: 70 17:48:13 -80.435611 0.004807 BFGS: 71 17:48:14 -80.435616 0.002441 BFGS: 72 17:48:16 -80.435617 0.002344 BFGS: 73 17:48:18 -80.435617 0.002094 BFGS: 74 17:48:20 -80.435619 0.002282 BFGS: 75 17:48:21 -80.435622 0.003390 BFGS: 76 17:48:23 -80.435625 0.003292 BFGS: 77 17:48:25 -80.435627 0.001687 BFGS: 78 17:48:27 -80.435628 0.000355 BFGS: 79 17:48:29 -80.435628 0.000021 BFGS: 80 17:48:30 -80.435628 0.000005 BFGS: 81 17:48:32 -80.435628 0.000002 BFGS: 82 17:48:34 -80.435628 0.000000 BFGS: 83 17:48:36 -80.435628 0.000000 BFGS: 84 17:48:37 -80.435628 0.000000 BFGS: 85 17:48:39 -80.435628 0.000000 BFGS: 86 17:48:41 -80.435628 0.000000 Minimization converged after 86 steps. Maximum force component: 5.998013785299405e-09 eV/Angstrom Maximum stress component: 8.102698386233516e-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] [2.63164013e-36 5.02430913e-01 2.64980362e-01] [5.00000000e-01 9.97569087e-01 7.64980362e-01] [5.00000000e-01 2.43091341e-03 2.64980362e-01] [0.00000000e+00 2.83506443e-01 3.46665634e-03] [6.04204186e-36 7.16493557e-01 5.03466656e-01] [5.00000000e-01 7.83506443e-01 3.46665634e-03] [5.00000000e-01 2.16493557e-01 5.03466656e-01] [7.04116805e-36 1.42052204e-01 2.30706871e-01] [0.00000000e+00 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] [9.30991535e-36 5.25268585e-03 5.09170667e-01] [5.00000000e-01 4.94747314e-01 9.17066747e-03] [5.00000000e-01 5.05252686e-01 5.09170667e-01] [6.70619537e-36 8.60809693e-01 2.77137215e-01] [0.00000000e+00 1.39190307e-01 7.77137215e-01] [5.00000000e-01 3.60809693e-01 2.77137215e-01] [5.00000000e-01 6.39190307e-01 7.77137215e-01] [1.18372453e-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] [9.00410449e-36 2.79551565e-01 2.20574575e-01] [1.12864892e-36 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, 13.55661975992026]) forces = [[ 0.00000000e+00 1.28639959e-09 -1.68431446e-09] [ 0.00000000e+00 -1.28639959e-09 -1.68431446e-09] [ 0.00000000e+00 1.28639959e-09 -1.68431446e-09] [ 0.00000000e+00 -1.28639959e-09 -1.68431446e-09] [ 0.00000000e+00 -5.17162618e-10 1.33733011e-10] [ 0.00000000e+00 5.17162618e-10 1.33733011e-10] [ 0.00000000e+00 -5.17162618e-10 1.33733011e-10] [ 0.00000000e+00 5.17162618e-10 1.33733011e-10] [ 0.00000000e+00 5.99801379e-09 1.70414093e-10] [ 0.00000000e+00 -5.99801379e-09 1.70414093e-10] [ 0.00000000e+00 5.99801379e-09 1.70414093e-10] [ 0.00000000e+00 -5.99801379e-09 1.70414093e-10] [ 0.00000000e+00 5.95354734e-10 7.38387698e-10] [ 0.00000000e+00 -5.95354734e-10 7.38387698e-10] [ 0.00000000e+00 5.95354734e-10 7.38387698e-10] [ 0.00000000e+00 -5.95354734e-10 7.38387698e-10] [ 0.00000000e+00 -2.59211178e-09 -4.56614815e-10] [ 0.00000000e+00 2.59211178e-09 -4.56614815e-10] [ 0.00000000e+00 -2.59211178e-09 -4.56614815e-10] [ 0.00000000e+00 2.59211178e-09 -4.56614815e-10] [ 0.00000000e+00 -1.45204606e-09 -9.64879329e-10] [ 0.00000000e+00 1.45204606e-09 -9.64879329e-10] [ 0.00000000e+00 -1.45204606e-09 -9.64879329e-10] [ 0.00000000e+00 1.45204606e-09 -9.64879329e-10] [ 0.00000000e+00 -3.53574805e-09 3.40194298e-09] [ 0.00000000e+00 3.53574805e-09 3.40194298e-09] [ 0.00000000e+00 -3.53574805e-09 3.40194298e-09] [ 0.00000000e+00 3.53574805e-09 3.40194298e-09] [ 0.00000000e+00 1.10392562e-09 -1.33866869e-09] [ 0.00000000e+00 -1.10392562e-09 -1.33866869e-09] [ 0.00000000e+00 1.10392562e-09 -1.33866869e-09] [ 0.00000000e+00 -1.10392562e-09 -1.33866869e-09]] stress = [8.10269839e-11 4.04069449e-11 1.72652609e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5136133618224807 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0