element(s): ['Cs', 'F', 'Li'] AFLOW prototype label: AB4C3_mC32_12_i_gij_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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: ['10.3721', '0.54518371', '0.77190733', '68.0267', '0.25064102', '0.33618316', '0.76459751', '0.18666712', '0.22352173', '0.0012702744', '0.81100347', '0.38953483', '0.17025847', '0.20618846', '0.46328175', '0.12268976', '0.25028773', '0.63695082'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'F', 'F', 'F', 'Li', 'Li', 'Li'] representative atom coordinates = [[0.66381684 0. 0.23540249] [0. 0.25064102 0. ] [0.81333288 0. 0.77647827] [0.87731024 0.25028773 0.36304918] [0.99872973 0. 0.18899653] [0.61046517 0. 0.82974153] [0.79381154 0. 0.53671825]] spacegroup = 12 cell = [[10.3721, 0, 0], [0, 5.6547, 0], [2.9957531582983, 0, 7.4247089306279]] ========================================= Step Time Energy fmax BFGS: 0 10:53:47 -158.574918 13.0322 BFGS: 1 10:53:47 -162.295138 6.4926 BFGS: 2 10:53:47 -164.569436 3.9982 BFGS: 3 10:53:47 -166.105145 3.5738 BFGS: 4 10:53:47 -167.084273 3.5930 BFGS: 5 10:53:47 -167.855843 3.6200 BFGS: 6 10:53:47 -168.530501 3.6431 BFGS: 7 10:53:47 -169.150112 3.6600 BFGS: 8 10:53:47 -169.733086 3.6691 BFGS: 9 10:53:47 -170.288394 3.6705 BFGS: 10 10:53:47 -170.820677 3.6642 BFGS: 11 10:53:47 -171.332565 3.6502 BFGS: 12 10:53:47 -171.825187 3.6256 BFGS: 13 10:53:47 -172.299373 3.5916 BFGS: 14 10:53:47 -172.756209 3.5482 BFGS: 15 10:53:47 -173.196724 3.4961 BFGS: 16 10:53:47 -173.621940 3.4354 BFGS: 17 10:53:47 -174.032929 3.3640 BFGS: 18 10:53:47 -174.431003 3.2852 BFGS: 19 10:53:47 -174.816979 3.1964 BFGS: 20 10:53:47 -175.191788 3.1003 BFGS: 21 10:53:48 -175.555950 2.9969 BFGS: 22 10:53:48 -175.909669 2.8879 BFGS: 23 10:53:48 -176.252880 2.7706 BFGS: 24 10:53:48 -176.584502 2.6494 BFGS: 25 10:53:48 -176.902636 2.5241 BFGS: 26 10:53:48 -177.204715 2.3947 BFGS: 27 10:53:48 -177.487995 2.2634 BFGS: 28 10:53:48 -177.749987 2.1304 BFGS: 29 10:53:48 -177.989297 1.9973 BFGS: 30 10:53:48 -178.206315 1.8652 BFGS: 31 10:53:48 -178.403081 1.7354 BFGS: 32 10:53:49 -178.582281 1.6093 BFGS: 33 10:53:49 -178.746072 1.4888 BFGS: 34 10:53:49 -178.895441 1.3755 BFGS: 35 10:53:50 -179.030601 1.2738 BFGS: 36 10:53:50 -179.151286 1.1829 BFGS: 37 10:53:50 -179.257956 1.1068 BFGS: 38 10:53:50 -179.351793 1.0469 BFGS: 39 10:53:51 -179.434838 1.0045 BFGS: 40 10:53:51 -179.509684 0.9749 BFGS: 41 10:53:51 -179.579034 0.9558 BFGS: 42 10:53:52 -179.645284 0.9450 BFGS: 43 10:53:52 -179.710232 0.9384 BFGS: 44 10:53:52 -179.774982 0.9340 BFGS: 45 10:53:52 -179.840174 0.9309 BFGS: 46 10:53:52 -179.906128 0.9357 BFGS: 47 10:53:53 -179.972938 0.9477 BFGS: 48 10:53:53 -180.040697 0.9573 BFGS: 49 10:53:53 -180.109352 0.9654 BFGS: 50 10:53:53 -180.178833 0.9730 BFGS: 51 10:53:53 -180.249037 0.9785 BFGS: 52 10:53:54 -180.319926 0.9829 BFGS: 53 10:53:54 -180.391209 0.9863 BFGS: 54 10:53:54 -180.462945 0.9887 BFGS: 55 10:53:54 -180.535075 0.9904 BFGS: 56 10:53:55 -180.607318 0.9924 BFGS: 57 10:53:55 -180.679641 1.0040 BFGS: 58 10:53:55 -180.752105 1.0166 BFGS: 59 10:53:55 -180.824433 1.0245 BFGS: 60 10:53:55 -180.896699 1.0285 BFGS: 61 10:53:56 -180.968644 1.0288 BFGS: 62 10:53:56 -181.040394 1.0245 BFGS: 63 10:53:56 -181.111813 1.0170 BFGS: 64 10:53:56 -181.182846 1.0061 BFGS: 65 10:53:56 -181.253414 0.9927 BFGS: 66 10:53:57 -181.323439 0.9757 BFGS: 67 10:53:57 -181.392842 0.9561 BFGS: 68 10:53:57 -181.461587 0.9401 BFGS: 69 10:53:58 -181.529488 0.9297 BFGS: 70 10:53:58 -181.596603 0.9181 BFGS: 71 10:53:58 -181.662939 0.9059 BFGS: 72 10:53:58 -181.728185 0.8924 BFGS: 73 10:53:58 -181.792493 0.8777 BFGS: 74 10:53:59 -181.855786 0.8620 BFGS: 75 10:53:59 -181.917994 0.8449 BFGS: 76 10:53:59 -181.978936 0.8270 BFGS: 77 10:53:59 -182.038688 0.8085 BFGS: 78 10:53:59 -182.097112 0.7884 BFGS: 79 10:54:00 -182.154245 0.7667 BFGS: 80 10:54:00 -182.209989 0.7437 BFGS: 81 10:54:00 -182.264343 0.7253 BFGS: 82 10:54:00 -182.317118 0.7158 BFGS: 83 10:54:01 -182.368228 0.7055 BFGS: 84 10:54:01 -182.417589 0.6940 BFGS: 85 10:54:01 -182.465268 0.6805 BFGS: 86 10:54:01 -182.510671 0.6660 BFGS: 87 10:54:01 -182.553755 0.6492 BFGS: 88 10:54:02 -182.593716 0.6300 BFGS: 89 10:54:02 -182.630692 0.6068 BFGS: 90 10:54:02 -182.664728 0.5820 BFGS: 91 10:54:02 -182.696038 0.5519 BFGS: 92 10:54:03 -182.724743 0.5168 BFGS: 93 10:54:03 -182.751084 0.4787 BFGS: 94 10:54:03 -182.775503 0.4321 BFGS: 95 10:54:03 -182.798316 0.3779 BFGS: 96 10:54:03 -182.819902 0.3136 BFGS: 97 10:54:04 -182.840867 0.3087 BFGS: 98 10:54:04 -182.861603 0.2964 BFGS: 99 10:54:04 -182.879782 0.2387 BFGS: 100 10:54:04 -182.892747 0.1873 BFGS: 101 10:54:04 -182.899561 0.1682 BFGS: 102 10:54:04 -182.903685 0.1437 BFGS: 103 10:54:05 -182.905103 0.1275 BFGS: 104 10:54:05 -182.906294 0.1085 BFGS: 105 10:54:05 -182.907663 0.0803 BFGS: 106 10:54:05 -182.908709 0.0528 BFGS: 107 10:54:06 -182.909279 0.0363 BFGS: 108 10:54:06 -182.909653 0.0329 BFGS: 109 10:54:06 -182.909987 0.0339 BFGS: 110 10:54:06 -182.910287 0.0373 BFGS: 111 10:54:07 -182.910524 0.0377 BFGS: 112 10:54:07 -182.910761 0.0327 BFGS: 113 10:54:07 -182.911056 0.0331 BFGS: 114 10:54:07 -182.911386 0.0350 BFGS: 115 10:54:08 -182.911721 0.0489 BFGS: 116 10:54:08 -182.912044 0.0555 BFGS: 117 10:54:08 -182.912393 0.0473 BFGS: 118 10:54:08 -182.912748 0.0380 BFGS: 119 10:54:08 -182.913021 0.0316 BFGS: 120 10:54:09 -182.913183 0.0239 BFGS: 121 10:54:09 -182.913271 0.0220 BFGS: 122 10:54:09 -182.913318 0.0141 BFGS: 123 10:54:09 -182.913340 0.0093 BFGS: 124 10:54:09 -182.913350 0.0068 BFGS: 125 10:54:10 -182.913358 0.0047 BFGS: 126 10:54:10 -182.913364 0.0039 BFGS: 127 10:54:10 -182.913368 0.0033 BFGS: 128 10:54:10 -182.913370 0.0022 BFGS: 129 10:54:10 -182.913371 0.0016 BFGS: 130 10:54:11 -182.913371 0.0013 BFGS: 131 10:54:11 -182.913372 0.0009 BFGS: 132 10:54:11 -182.913372 0.0008 BFGS: 133 10:54:11 -182.913372 0.0007 BFGS: 134 10:54:11 -182.913372 0.0010 BFGS: 135 10:54:11 -182.913372 0.0008 BFGS: 136 10:54:12 -182.913372 0.0003 BFGS: 137 10:54:12 -182.913372 0.0000 BFGS: 138 10:54:12 -182.913372 0.0000 BFGS: 139 10:54:12 -182.913372 0.0000 BFGS: 140 10:54:12 -182.913372 0.0000 BFGS: 141 10:54:13 -182.913372 0.0000 BFGS: 142 10:54:13 -182.913372 0.0000 BFGS: 143 10:54:13 -182.913372 0.0000 BFGS: 144 10:54:14 -182.913372 0.0000 BFGS: 145 10:54:14 -182.913372 0.0000 BFGS: 146 10:54:14 -182.913372 0.0000 BFGS: 147 10:54:14 -182.913372 0.0000 Minimization converged after 147 steps. Maximum force component: 7.473435057500641e-09 eV/Angstrom Maximum stress component: 4.4785550236405867e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[6.82813264e-01 3.69810126e-33 2.48128934e-01] [3.17186736e-01 7.92450270e-33 7.51871066e-01] [1.82813264e-01 5.00000000e-01 2.48128934e-01] [8.17186736e-01 5.00000000e-01 7.51871066e-01] [1.03652879e-16 2.61130160e-01 1.00000000e+00] [5.00000000e-01 7.61130160e-01 1.00000000e+00] [1.03652879e-16 7.38869840e-01 1.00000000e+00] [5.00000000e-01 2.38869840e-01 1.00000000e+00] [8.03935562e-01 1.21509041e-32 7.96511802e-01] [1.96064438e-01 2.11320072e-33 2.03488198e-01] [3.03935562e-01 5.00000000e-01 7.96511802e-01] [6.96064438e-01 5.00000000e-01 2.03488198e-01] [9.19806197e-01 2.35067749e-01 3.18778438e-01] [8.01938025e-02 2.35067749e-01 6.81221562e-01] [4.19806197e-01 7.35067749e-01 3.18778438e-01] [5.80193803e-01 7.35067749e-01 6.81221562e-01] [8.01938025e-02 7.64932251e-01 6.81221562e-01] [9.19806197e-01 7.64932251e-01 3.18778438e-01] [5.80193803e-01 2.64932251e-01 6.81221562e-01] [4.19806197e-01 2.64932251e-01 3.18778438e-01] [2.52709045e-02 7.92450270e-34 1.58044276e-01] [9.74729095e-01 8.98110306e-33 8.41955724e-01] [5.25270905e-01 5.00000000e-01 1.58044276e-01] [4.74729095e-01 5.00000000e-01 8.41955724e-01] [6.16427068e-01 1.05660036e-32 8.09599113e-01] [3.83572932e-01 1.58490054e-33 1.90400887e-01] [1.16427068e-01 5.00000000e-01 8.09599113e-01] [8.83572932e-01 5.00000000e-01 1.90400887e-01] [8.84241443e-01 6.33960216e-33 5.16208129e-01] [1.15758557e-01 7.39620252e-33 4.83791871e-01] [3.84241443e-01 5.00000000e-01 5.16208129e-01] [6.15758557e-01 5.00000000e-01 4.83791871e-01]] cellpar = Cell([[10.711353278786488, -4.546325220006469e-18, -0.3466624670235607], [-2.1451764087518835e-18, 5.832835245886128, 2.38880314989853e-17], [2.7774478382396204, 3.098636540246244e-17, 6.485002758201286]]) forces = [[-5.14168307e-09 -1.89344899e-26 -4.15008371e-09] [ 5.14168307e-09 1.89344899e-26 4.15008371e-09] [-5.14168307e-09 -1.89344899e-26 -4.15008371e-09] [ 5.14168307e-09 1.89344899e-26 4.15008371e-09] [ 1.50205094e-27 -4.08414694e-09 -1.67263820e-26] [ 1.50205094e-27 -4.08414694e-09 -1.67263820e-26] [-1.50205094e-27 4.08414694e-09 1.67263820e-26] [-1.50205094e-27 4.08414694e-09 1.67263820e-26] [-1.92685352e-09 -3.60482568e-26 -7.47343506e-09] [ 1.92685352e-09 3.60482568e-26 7.47343506e-09] [-1.92685352e-09 -3.60482568e-26 -7.47343506e-09] [ 1.92685352e-09 3.60482568e-26 7.47343506e-09] [-6.62883199e-09 2.53381537e-09 -2.51236292e-09] [ 6.62883199e-09 2.53381537e-09 2.51236292e-09] [-6.62883199e-09 2.53381537e-09 -2.51236292e-09] [ 6.62883199e-09 2.53381537e-09 2.51236292e-09] [ 6.62883199e-09 -2.53381537e-09 2.51236292e-09] [-6.62883199e-09 -2.53381537e-09 -2.51236292e-09] [ 6.62883199e-09 -2.53381537e-09 2.51236292e-09] [-6.62883199e-09 -2.53381537e-09 -2.51236292e-09] [ 8.95507412e-10 -2.43422847e-26 -4.92709353e-09] [-8.95507412e-10 2.43422847e-26 4.92709353e-09] [ 8.95507412e-10 -2.43422847e-26 -4.92709353e-09] [-8.95507412e-10 2.43422847e-26 4.92709353e-09] [-2.33446064e-09 -7.39158795e-28 -2.78076058e-10] [ 2.33446064e-09 7.39015005e-28 2.78076058e-10] [-2.33446064e-09 -7.39158795e-28 -2.78076058e-10] [ 2.33446064e-09 7.39158795e-28 2.78076058e-10] [-1.39941264e-09 7.74540982e-27 1.50711682e-09] [ 1.39941264e-09 -7.74540982e-27 -1.50711682e-09] [-1.39941264e-09 7.74540982e-27 1.50711682e-09] [ 1.39941264e-09 -7.74540982e-27 -1.50711682e-09]] stress = [-3.21399622e-10 1.97731437e-10 -2.00503992e-10 1.65989430e-28 4.47855502e-10 -1.31780430e-28] energy per atom = -5.716042887113747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0