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 17:47:37 -158.574918 13.032155 BFGS: 1 17:47:37 -162.295138 6.492633 BFGS: 2 17:47:37 -164.569436 3.998164 BFGS: 3 17:47:39 -166.105145 3.573755 BFGS: 4 17:47:40 -167.084273 3.592963 BFGS: 5 17:47:42 -167.855843 3.620029 BFGS: 6 17:47:42 -168.530501 3.643066 BFGS: 7 17:47:45 -169.150112 3.659978 BFGS: 8 17:47:46 -169.733086 3.669132 BFGS: 9 17:47:46 -170.288394 3.670475 BFGS: 10 17:47:47 -170.820677 3.664165 BFGS: 11 17:47:47 -171.332565 3.650247 BFGS: 12 17:47:48 -171.825187 3.625599 BFGS: 13 17:47:50 -172.299373 3.591558 BFGS: 14 17:47:51 -172.756209 3.548202 BFGS: 15 17:47:52 -173.196724 3.496094 BFGS: 16 17:47:52 -173.621940 3.435358 BFGS: 17 17:47:53 -174.032929 3.363961 BFGS: 18 17:47:54 -174.431003 3.285154 BFGS: 19 17:47:55 -174.816979 3.196428 BFGS: 20 17:47:55 -175.191788 3.100350 BFGS: 21 17:47:56 -175.555950 2.996896 BFGS: 22 17:47:56 -175.909669 2.887928 BFGS: 23 17:47:57 -176.252880 2.770618 BFGS: 24 17:47:57 -176.584502 2.649437 BFGS: 25 17:47:57 -176.902636 2.524148 BFGS: 26 17:47:58 -177.204715 2.394743 BFGS: 27 17:47:59 -177.487995 2.263405 BFGS: 28 17:47:59 -177.749987 2.130424 BFGS: 29 17:47:59 -177.989297 1.997291 BFGS: 30 17:48:00 -178.206315 1.865243 BFGS: 31 17:48:01 -178.403081 1.735402 BFGS: 32 17:48:02 -178.582281 1.609258 BFGS: 33 17:48:02 -178.746072 1.488833 BFGS: 34 17:48:03 -178.895441 1.375456 BFGS: 35 17:48:03 -179.030601 1.273824 BFGS: 36 17:48:04 -179.151286 1.182908 BFGS: 37 17:48:04 -179.257956 1.106804 BFGS: 38 17:48:04 -179.351793 1.046863 BFGS: 39 17:48:04 -179.434838 1.004458 BFGS: 40 17:48:05 -179.509684 0.974900 BFGS: 41 17:48:05 -179.579034 0.955753 BFGS: 42 17:48:05 -179.645284 0.944984 BFGS: 43 17:48:05 -179.710232 0.938374 BFGS: 44 17:48:05 -179.774982 0.934028 BFGS: 45 17:48:06 -179.840174 0.930888 BFGS: 46 17:48:06 -179.906128 0.935739 BFGS: 47 17:48:06 -179.972938 0.947681 BFGS: 48 17:48:07 -180.040697 0.957333 BFGS: 49 17:48:07 -180.109352 0.965353 BFGS: 50 17:48:07 -180.178833 0.972982 BFGS: 51 17:48:08 -180.249037 0.978480 BFGS: 52 17:48:08 -180.319926 0.982927 BFGS: 53 17:48:08 -180.391209 0.986338 BFGS: 54 17:48:09 -180.462945 0.988732 BFGS: 55 17:48:10 -180.535075 0.990371 BFGS: 56 17:48:10 -180.607318 0.992450 BFGS: 57 17:48:10 -180.679641 1.003962 BFGS: 58 17:48:11 -180.752105 1.016561 BFGS: 59 17:48:11 -180.824433 1.024465 BFGS: 60 17:48:12 -180.896699 1.028525 BFGS: 61 17:48:12 -180.968644 1.028768 BFGS: 62 17:48:12 -181.040394 1.024545 BFGS: 63 17:48:13 -181.111813 1.016989 BFGS: 64 17:48:13 -181.182846 1.006123 BFGS: 65 17:48:14 -181.253414 0.992686 BFGS: 66 17:48:14 -181.323439 0.975675 BFGS: 67 17:48:15 -181.392842 0.956132 BFGS: 68 17:48:15 -181.461587 0.940145 BFGS: 69 17:48:16 -181.529488 0.929656 BFGS: 70 17:48:16 -181.596603 0.918085 BFGS: 71 17:48:17 -181.662939 0.905860 BFGS: 72 17:48:17 -181.728185 0.892393 BFGS: 73 17:48:18 -181.792493 0.877741 BFGS: 74 17:48:18 -181.855786 0.862023 BFGS: 75 17:48:19 -181.917994 0.844929 BFGS: 76 17:48:20 -181.978936 0.827002 BFGS: 77 17:48:20 -182.038688 0.808464 BFGS: 78 17:48:21 -182.097112 0.788353 BFGS: 79 17:48:21 -182.154245 0.766721 BFGS: 80 17:48:21 -182.209989 0.743741 BFGS: 81 17:48:22 -182.264343 0.725320 BFGS: 82 17:48:22 -182.317118 0.715828 BFGS: 83 17:48:23 -182.368228 0.705516 BFGS: 84 17:48:23 -182.417589 0.694002 BFGS: 85 17:48:23 -182.465268 0.680496 BFGS: 86 17:48:24 -182.510671 0.666035 BFGS: 87 17:48:24 -182.553755 0.649247 BFGS: 88 17:48:24 -182.593716 0.629952 BFGS: 89 17:48:25 -182.630692 0.606799 BFGS: 90 17:48:25 -182.664728 0.581997 BFGS: 91 17:48:25 -182.696038 0.551857 BFGS: 92 17:48:26 -182.724743 0.516761 BFGS: 93 17:48:26 -182.751084 0.478737 BFGS: 94 17:48:27 -182.775503 0.432134 BFGS: 95 17:48:28 -182.798316 0.377909 BFGS: 96 17:48:29 -182.819902 0.313585 BFGS: 97 17:48:29 -182.840867 0.308658 BFGS: 98 17:48:30 -182.861603 0.296353 BFGS: 99 17:48:30 -182.879782 0.238734 BFGS: 100 17:48:30 -182.892747 0.187284 BFGS: 101 17:48:31 -182.899561 0.168173 BFGS: 102 17:48:31 -182.903685 0.143699 BFGS: 103 17:48:31 -182.905103 0.127484 BFGS: 104 17:48:32 -182.906294 0.108497 BFGS: 105 17:48:32 -182.907663 0.080333 BFGS: 106 17:48:33 -182.908709 0.052844 BFGS: 107 17:48:33 -182.909279 0.036276 BFGS: 108 17:48:33 -182.909653 0.032917 BFGS: 109 17:48:33 -182.909987 0.033902 BFGS: 110 17:48:33 -182.910287 0.037274 BFGS: 111 17:48:34 -182.910524 0.037720 BFGS: 112 17:48:34 -182.910761 0.032658 BFGS: 113 17:48:34 -182.911056 0.033131 BFGS: 114 17:48:35 -182.911386 0.035018 BFGS: 115 17:48:35 -182.911721 0.048861 BFGS: 116 17:48:35 -182.912044 0.055549 BFGS: 117 17:48:35 -182.912393 0.047289 BFGS: 118 17:48:35 -182.912748 0.037956 BFGS: 119 17:48:36 -182.913021 0.031631 BFGS: 120 17:48:36 -182.913183 0.023939 BFGS: 121 17:48:37 -182.913271 0.021971 BFGS: 122 17:48:37 -182.913318 0.014066 BFGS: 123 17:48:37 -182.913340 0.009294 BFGS: 124 17:48:38 -182.913350 0.006793 BFGS: 125 17:48:38 -182.913358 0.004691 BFGS: 126 17:48:38 -182.913364 0.003885 BFGS: 127 17:48:39 -182.913368 0.003306 BFGS: 128 17:48:39 -182.913370 0.002218 BFGS: 129 17:48:39 -182.913371 0.001621 BFGS: 130 17:48:40 -182.913371 0.001284 BFGS: 131 17:48:40 -182.913372 0.000854 BFGS: 132 17:48:40 -182.913372 0.000752 BFGS: 133 17:48:41 -182.913372 0.000694 BFGS: 134 17:48:41 -182.913372 0.001028 BFGS: 135 17:48:41 -182.913372 0.000813 BFGS: 136 17:48:42 -182.913372 0.000299 BFGS: 137 17:48:42 -182.913372 0.000047 BFGS: 138 17:48:43 -182.913372 0.000035 BFGS: 139 17:48:43 -182.913372 0.000028 BFGS: 140 17:48:43 -182.913372 0.000019 BFGS: 141 17:48:44 -182.913372 0.000011 BFGS: 142 17:48:44 -182.913372 0.000006 BFGS: 143 17:48:44 -182.913372 0.000003 BFGS: 144 17:48:44 -182.913372 0.000001 BFGS: 145 17:48:45 -182.913372 0.000000 BFGS: 146 17:48:45 -182.913372 0.000000 BFGS: 147 17:48:45 -182.913372 0.000000 Minimization converged after 147 steps. Maximum force component: 7.473444339893307e-09 eV/Angstrom Maximum stress component: 4.47855329516615e-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 0.00000000e+00 2.48128934e-01] [3.17186736e-01 0.00000000e+00 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 0.00000000e+00 7.96511802e-01] [1.96064438e-01 0.00000000e+00 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 0.00000000e+00 1.58044276e-01] [9.74729095e-01 0.00000000e+00 8.41955724e-01] [5.25270905e-01 5.00000000e-01 1.58044276e-01] [4.74729095e-01 5.00000000e-01 8.41955724e-01] [6.16427068e-01 0.00000000e+00 8.09599113e-01] [3.83572932e-01 0.00000000e+00 1.90400887e-01] [1.16427068e-01 5.00000000e-01 8.09599113e-01] [8.83572932e-01 5.00000000e-01 1.90400887e-01] [8.84241443e-01 0.00000000e+00 5.16208129e-01] [1.15758557e-01 0.00000000e+00 4.83791871e-01] [3.84241443e-01 5.00000000e-01 5.16208129e-01] [6.15758557e-01 5.00000000e-01 4.83791871e-01]] cellpar = Cell([[10.711353278786484, -4.455527282990466e-18, -0.3466624670236365], [-2.109727124243894e-18, 5.832835245886126, 3.0069142301462447e-17], [2.777447838239664, 4.028344593614452e-17, 6.485002758201266]]) forces = [[-5.14166455e-09 -2.50655912e-26 -4.14997791e-09] [ 5.14166455e-09 2.50654474e-26 4.14997791e-09] [-5.14166455e-09 -2.50655912e-26 -4.14997791e-09] [ 5.14166455e-09 2.50654474e-26 4.14997791e-09] [ 1.47722781e-27 -4.08414262e-09 -2.10543690e-26] [ 1.47722781e-27 -4.08414262e-09 -2.10543690e-26] [-1.47722781e-27 4.08414262e-09 2.10543690e-26] [-1.47722781e-27 4.08414262e-09 2.10543690e-26] [-1.92685327e-09 -4.66934892e-26 -7.47344434e-09] [ 1.92685327e-09 4.66934937e-26 7.47344434e-09] [-1.92685327e-09 -4.66934892e-26 -7.47344434e-09] [ 1.92685327e-09 4.66934892e-26 7.47344434e-09] [-6.62882535e-09 2.53381827e-09 -2.51237464e-09] [ 6.62882535e-09 2.53381827e-09 2.51237464e-09] [-6.62882535e-09 2.53381827e-09 -2.51237464e-09] [ 6.62882535e-09 2.53381827e-09 2.51237464e-09] [ 6.62882535e-09 -2.53381827e-09 2.51237464e-09] [-6.62882535e-09 -2.53381827e-09 -2.51237464e-09] [ 6.62882535e-09 -2.53381827e-09 2.51237464e-09] [-6.62882535e-09 -2.53381827e-09 -2.51237464e-09] [ 8.95473439e-10 -3.12430946e-26 -4.92710901e-09] [-8.95473439e-10 3.12433103e-26 4.92710901e-09] [ 8.95473439e-10 -3.12433103e-26 -4.92710901e-09] [-8.95473439e-10 3.12433103e-26 4.92710901e-09] [-2.33450113e-09 -1.25798077e-27 -2.78118491e-10] [ 2.33450113e-09 1.25798077e-27 2.78118491e-10] [-2.33450113e-09 -1.25798077e-27 -2.78118491e-10] [ 2.33450113e-09 1.25826835e-27 2.78118491e-10] [-1.39956905e-09 9.79536720e-27 1.50715585e-09] [ 1.39956905e-09 -9.79507962e-27 -1.50715585e-09] [-1.39956905e-09 9.79565478e-27 1.50715585e-09] [ 1.39956905e-09 -9.79565478e-27 -1.50715585e-09]] stress = [-3.21401959e-10 1.97729107e-10 -2.00505782e-10 1.63246294e-28 4.47855330e-10 -1.29603351e-28] energy per atom = -5.716042887113749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0