element(s): ['Br', 'Cs', 'Li'] AFLOW prototype label: A4B3C_oC32_20_2ac_bc_b Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3932', '1.3043394', '0.7205175', '0.48795298', '0.03143749', '0.69973396', '0.10882067', '0.31459894', '0.68973076', '0.15866332', '0.73945537', '0.9225843', '0.22815768'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Br', 'Br', 'Cs', 'Cs', 'Li'] representative atom coordinates = [[0.48795298 0. 0. ] [0.03143749 0. 0. ] [0.31459894 0.68973076 0.15866332] [0. 0.69973396 0.25 ] [0.73945537 0.9225843 0.22815768] [0. 0.10882067 0.25 ]] spacegroup = 20 cell = [[11.3932, 0, 0], [0, 14.8606, 0], [0, 0, 8.209]] ========================================= Step Time Energy fmax BFGS: 0 13:54:40 -71.043963 5.2302 BFGS: 1 13:54:41 -72.796060 2.3206 BFGS: 2 13:54:41 -73.714881 1.3737 BFGS: 3 13:54:41 -74.415256 1.5917 BFGS: 4 13:54:42 -74.850018 1.7462 BFGS: 5 13:54:42 -75.180618 1.8534 BFGS: 6 13:54:42 -75.473764 1.9317 BFGS: 7 13:54:42 -75.748830 1.9882 BFGS: 8 13:54:42 -76.011698 2.0306 BFGS: 9 13:54:43 -76.263573 2.0618 BFGS: 10 13:54:43 -76.504296 2.0841 BFGS: 11 13:54:44 -76.733632 2.1000 BFGS: 12 13:54:44 -76.951261 2.1092 BFGS: 13 13:54:45 -77.157667 2.1151 BFGS: 14 13:54:45 -77.353190 2.1154 BFGS: 15 13:54:46 -77.538691 2.1115 BFGS: 16 13:54:46 -77.714924 2.1046 BFGS: 17 13:54:46 -77.882708 2.0943 BFGS: 18 13:54:47 -78.042844 2.0825 BFGS: 19 13:54:47 -78.195803 2.0676 BFGS: 20 13:54:47 -78.342443 2.0504 BFGS: 21 13:54:48 -78.483312 2.0313 BFGS: 22 13:54:49 -78.618912 2.0107 BFGS: 23 13:54:49 -78.749591 1.9883 BFGS: 24 13:54:49 -78.875731 1.9645 BFGS: 25 13:54:49 -78.997600 1.9394 BFGS: 26 13:54:49 -79.115421 1.9132 BFGS: 27 13:54:49 -79.229372 1.8859 BFGS: 28 13:54:49 -79.339610 1.8584 BFGS: 29 13:54:49 -79.446276 1.8299 BFGS: 30 13:54:50 -79.549471 1.8001 BFGS: 31 13:54:50 -79.649379 1.7696 BFGS: 32 13:54:50 -79.746009 1.7386 BFGS: 33 13:54:51 -79.839464 1.7071 BFGS: 34 13:54:51 -79.929847 1.6752 BFGS: 35 13:54:51 -80.017270 1.6430 BFGS: 36 13:54:52 -80.101847 1.6104 BFGS: 37 13:54:52 -80.183726 1.5777 BFGS: 38 13:54:52 -80.263087 1.5462 BFGS: 39 13:54:53 -80.339956 1.5134 BFGS: 40 13:54:53 -80.414562 1.4804 BFGS: 41 13:54:54 -80.487014 1.4472 BFGS: 42 13:54:54 -80.557435 1.4140 BFGS: 43 13:54:55 -80.625954 1.3807 BFGS: 44 13:54:55 -80.692703 1.3473 BFGS: 45 13:54:56 -80.757812 1.3139 BFGS: 46 13:54:56 -80.821406 1.2803 BFGS: 47 13:54:57 -80.883602 1.2467 BFGS: 48 13:54:57 -80.944512 1.2129 BFGS: 49 13:54:58 -81.004238 1.1790 BFGS: 50 13:54:58 -81.062924 1.1449 BFGS: 51 13:54:59 -81.120555 1.1136 BFGS: 52 13:55:00 -81.177516 1.0837 BFGS: 53 13:55:00 -81.233500 1.0493 BFGS: 54 13:55:01 -81.288716 1.0145 BFGS: 55 13:55:02 -81.343197 0.9794 BFGS: 56 13:55:02 -81.397029 0.9457 BFGS: 57 13:55:02 -81.450067 0.9102 BFGS: 58 13:55:03 -81.502515 0.8959 BFGS: 59 13:55:03 -81.554322 0.9199 BFGS: 60 13:55:03 -81.605503 0.9428 BFGS: 61 13:55:03 -81.656045 0.9643 BFGS: 62 13:55:04 -81.705952 0.9842 BFGS: 63 13:55:05 -81.755209 1.0022 BFGS: 64 13:55:05 -81.803797 1.0183 BFGS: 65 13:55:06 -81.851695 1.0323 BFGS: 66 13:55:06 -81.898878 1.0443 BFGS: 67 13:55:07 -81.945309 1.0540 BFGS: 68 13:55:08 -81.990996 1.0612 BFGS: 69 13:55:08 -82.035811 1.0661 BFGS: 70 13:55:09 -82.079783 1.0684 BFGS: 71 13:55:09 -82.122878 1.0677 BFGS: 72 13:55:10 -82.165035 1.0639 BFGS: 73 13:55:10 -82.206258 1.0564 BFGS: 74 13:55:10 -82.246438 1.0459 BFGS: 75 13:55:11 -82.285607 1.0311 BFGS: 76 13:55:11 -82.323559 1.0123 BFGS: 77 13:55:12 -82.360227 0.9897 BFGS: 78 13:55:12 -82.395798 0.9614 BFGS: 79 13:55:13 -82.430094 0.9277 BFGS: 80 13:55:13 -82.463207 0.8871 BFGS: 81 13:55:14 -82.495213 0.8383 BFGS: 82 13:55:15 -82.525723 0.7802 BFGS: 83 13:55:15 -82.555090 0.7093 BFGS: 84 13:55:16 -82.583392 0.6238 BFGS: 85 13:55:16 -82.607934 0.5218 BFGS: 86 13:55:16 -82.627837 0.4150 BFGS: 87 13:55:16 -82.645181 0.3296 BFGS: 88 13:55:17 -82.661388 0.2732 BFGS: 89 13:55:18 -82.677101 0.1582 BFGS: 90 13:55:18 -82.686103 0.1078 BFGS: 91 13:55:19 -82.692092 0.0988 BFGS: 92 13:55:19 -82.694948 0.0806 BFGS: 93 13:55:20 -82.696545 0.0610 BFGS: 94 13:55:20 -82.698326 0.0648 BFGS: 95 13:55:21 -82.699560 0.0610 BFGS: 96 13:55:21 -82.700099 0.0463 BFGS: 97 13:55:22 -82.700295 0.0544 BFGS: 98 13:55:22 -82.700497 0.0592 BFGS: 99 13:55:23 -82.700745 0.0589 BFGS: 100 13:55:24 -82.701054 0.0518 BFGS: 101 13:55:24 -82.701407 0.0419 BFGS: 102 13:55:25 -82.701817 0.0323 BFGS: 103 13:55:26 -82.702163 0.0309 BFGS: 104 13:55:26 -82.702757 0.0303 BFGS: 105 13:55:27 -82.703137 0.0339 BFGS: 106 13:55:27 -82.703722 0.0346 BFGS: 107 13:55:28 -82.704223 0.0311 BFGS: 108 13:55:29 -82.704705 0.0277 BFGS: 109 13:55:29 -82.704979 0.0215 BFGS: 110 13:55:30 -82.705117 0.0160 BFGS: 111 13:55:31 -82.705183 0.0102 BFGS: 112 13:55:31 -82.705216 0.0074 BFGS: 113 13:55:32 -82.705230 0.0050 BFGS: 114 13:55:33 -82.705236 0.0031 BFGS: 115 13:55:33 -82.705239 0.0016 BFGS: 116 13:55:34 -82.705241 0.0010 BFGS: 117 13:55:34 -82.705242 0.0007 BFGS: 118 13:55:35 -82.705242 0.0005 BFGS: 119 13:55:35 -82.705242 0.0004 BFGS: 120 13:55:36 -82.705243 0.0004 BFGS: 121 13:55:36 -82.705243 0.0004 BFGS: 122 13:55:37 -82.705243 0.0004 BFGS: 123 13:55:38 -82.705243 0.0002 BFGS: 124 13:55:38 -82.705243 0.0001 BFGS: 125 13:55:39 -82.705243 0.0000 BFGS: 126 13:55:39 -82.705243 0.0000 BFGS: 127 13:55:40 -82.705243 0.0000 BFGS: 128 13:55:41 -82.705243 0.0000 BFGS: 129 13:55:41 -82.705243 0.0000 BFGS: 130 13:55:41 -82.705243 0.0000 BFGS: 131 13:55:42 -82.705243 0.0000 BFGS: 132 13:55:42 -82.705243 0.0000 BFGS: 133 13:55:43 -82.705243 0.0000 BFGS: 134 13:55:43 -82.705243 0.0000 BFGS: 135 13:55:44 -82.705243 0.0000 BFGS: 136 13:55:44 -82.705243 0.0000 BFGS: 137 13:55:45 -82.705243 0.0000 BFGS: 138 13:55:45 -82.705243 0.0000 BFGS: 139 13:55:46 -82.705243 0.0000 Minimization converged after 139 steps. Maximum force component: 7.469776228336346e-09 eV/Angstrom Maximum stress component: 2.5065803086834898e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li'] basis = [[4.87424329e-01 0.00000000e+00 0.00000000e+00] [5.12575671e-01 0.00000000e+00 5.00000000e-01] [9.87424329e-01 5.00000000e-01 0.00000000e+00] [1.25756706e-02 5.00000000e-01 5.00000000e-01] [2.14610219e-02 4.81114685e-37 0.00000000e+00] [9.78538978e-01 0.00000000e+00 5.00000000e-01] [5.21461022e-01 5.00000000e-01 0.00000000e+00] [4.78538978e-01 5.00000000e-01 5.00000000e-01] [3.04097266e-01 7.16894962e-01 1.05426543e-01] [6.95902734e-01 2.83105038e-01 6.05426543e-01] [6.95902734e-01 7.16894962e-01 3.94573457e-01] [3.04097266e-01 2.83105038e-01 8.94573457e-01] [8.04097266e-01 2.16894962e-01 1.05426543e-01] [1.95902734e-01 7.83105038e-01 6.05426543e-01] [1.95902734e-01 2.16894962e-01 3.94573457e-01] [8.04097266e-01 7.83105038e-01 8.94573457e-01] [7.79568883e-17 7.39003741e-01 2.50000000e-01] [7.79568883e-17 2.60996259e-01 7.50000000e-01] [5.00000000e-01 2.39003741e-01 2.50000000e-01] [5.00000000e-01 7.60996259e-01 7.50000000e-01] [7.47210161e-01 9.59382561e-01 2.26297485e-01] [2.52789839e-01 4.06174389e-02 7.26297485e-01] [2.52789839e-01 9.59382561e-01 2.73702515e-01] [7.47210161e-01 4.06174389e-02 7.73702515e-01] [2.47210161e-01 4.59382561e-01 2.26297485e-01] [7.52789839e-01 5.40617439e-01 7.26297485e-01] [7.52789839e-01 4.59382561e-01 2.73702515e-01] [2.47210161e-01 5.40617439e-01 7.73702515e-01] [7.79568883e-17 1.38010239e-01 2.50000000e-01] [7.79568883e-17 8.61989761e-01 7.50000000e-01] [5.00000000e-01 6.38010239e-01 2.50000000e-01] [5.00000000e-01 3.61989761e-01 7.50000000e-01]] cellpar = Cell([11.361204792550161, 12.966662448330842, 8.165195143952417]) forces = [[ 7.46977623e-09 0.00000000e+00 -1.00643801e-31] [-7.46977623e-09 0.00000000e+00 0.00000000e+00] [ 7.46977623e-09 0.00000000e+00 0.00000000e+00] [-7.46977623e-09 0.00000000e+00 0.00000000e+00] [-2.41934392e-09 0.00000000e+00 0.00000000e+00] [ 2.41934392e-09 0.00000000e+00 0.00000000e+00] [-2.41934392e-09 0.00000000e+00 2.26448551e-31] [ 2.41934392e-09 0.00000000e+00 0.00000000e+00] [ 2.62892040e-10 -3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 -3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 -3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 3.29478181e-09 -8.15303612e-10] [-2.62892040e-10 -3.29478181e-09 8.15303612e-10] [ 2.62892040e-10 3.29478181e-09 8.15303612e-10] [ 0.00000000e+00 -1.45230929e-09 0.00000000e+00] [-3.50094152e-32 1.45230929e-09 0.00000000e+00] [ 0.00000000e+00 -1.45230929e-09 0.00000000e+00] [ 0.00000000e+00 1.45230929e-09 0.00000000e+00] [-1.17281603e-09 2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 -2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 2.25487644e-09 5.82959910e-09] [-1.17281603e-09 -2.25487644e-09 5.82959910e-09] [-1.17281603e-09 2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 -2.25487644e-09 -5.82959910e-09] [ 1.17281603e-09 2.25487644e-09 5.82959910e-09] [-1.17281603e-09 -2.25487644e-09 5.82959910e-09] [ 0.00000000e+00 3.61774082e-10 0.00000000e+00] [ 0.00000000e+00 -3.61774082e-10 0.00000000e+00] [-2.80075322e-31 3.61774082e-10 0.00000000e+00] [ 2.10056491e-31 -3.61774082e-10 0.00000000e+00]] stress = [-2.50658031e-11 7.27610991e-13 -8.31478804e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.5845388378420244 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0