element(s): ['Ca', 'Zn'] AFLOW prototype label: A5B3_tI32_140_cl_ah Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8737', '1.9606157', '0.61666678', '0.82968011', '0.14786672'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0. ] [0.82968011 0.32968011 0.14786672] [0. 0. 0.25 ] [0.61666678 0.11666678 0. ]] spacegroup = 140 cell = [[7.8737, 0, 0], [0, 7.8737, 0], [0, 0, 15.4373]] ========================================= Step Time Energy fmax BFGS: 0 15:37:33 -28.652884 1.192085 BFGS: 1 15:37:34 -28.717882 1.192301 BFGS: 2 15:37:34 -28.907999 1.191495 BFGS: 3 15:37:34 -29.097041 1.190133 BFGS: 4 15:37:34 -29.284853 1.188378 BFGS: 5 15:37:35 -29.471357 1.186339 BFGS: 6 15:37:35 -29.656373 1.183313 BFGS: 7 15:37:35 -29.839857 1.179625 BFGS: 8 15:37:35 -30.021650 1.175791 BFGS: 9 15:37:35 -30.201695 1.171233 BFGS: 10 15:37:35 -30.379868 1.165716 BFGS: 11 15:37:35 -30.556088 1.159582 BFGS: 12 15:37:35 -30.730293 1.152833 BFGS: 13 15:37:35 -30.902437 1.145474 BFGS: 14 15:37:35 -31.072514 1.137629 BFGS: 15 15:37:35 -31.240507 1.129303 BFGS: 16 15:37:35 -31.406379 1.120151 BFGS: 17 15:37:36 -31.570098 1.110416 BFGS: 18 15:37:36 -31.731684 1.100852 BFGS: 19 15:37:36 -31.891144 1.089980 BFGS: 20 15:37:36 -32.048450 1.078549 BFGS: 21 15:37:36 -32.203611 1.066807 BFGS: 22 15:37:37 -32.356674 1.054370 BFGS: 23 15:37:37 -32.507660 1.041472 BFGS: 24 15:37:37 -32.656554 1.027870 BFGS: 25 15:37:37 -32.803340 1.013740 BFGS: 26 15:37:38 -32.948033 0.999086 BFGS: 27 15:37:38 -33.090662 0.984177 BFGS: 28 15:37:38 -33.231255 0.968489 BFGS: 29 15:37:38 -33.369812 0.952291 BFGS: 30 15:37:38 -33.506373 0.935619 BFGS: 31 15:37:38 -33.640953 0.918411 BFGS: 32 15:37:39 -33.773575 0.900704 BFGS: 33 15:37:39 -33.904272 0.883344 BFGS: 34 15:37:39 -34.033078 0.865635 BFGS: 35 15:37:40 -34.160032 0.847496 BFGS: 36 15:37:40 -34.285189 0.829617 BFGS: 37 15:37:40 -34.408593 0.810651 BFGS: 38 15:37:40 -34.530267 0.791285 BFGS: 39 15:37:40 -34.650261 0.771527 BFGS: 40 15:37:40 -34.768645 0.751823 BFGS: 41 15:37:41 -34.885453 0.731295 BFGS: 42 15:37:41 -35.000722 0.710409 BFGS: 43 15:37:41 -35.114462 0.689118 BFGS: 44 15:37:41 -35.226704 0.667444 BFGS: 45 15:37:41 -35.337532 0.645590 BFGS: 46 15:37:42 -35.446894 0.623154 BFGS: 47 15:37:42 -35.554820 0.600283 BFGS: 48 15:37:42 -35.661331 0.577697 BFGS: 49 15:37:42 -35.766470 0.554558 BFGS: 50 15:37:42 -35.870158 0.530359 BFGS: 51 15:37:43 -35.972344 0.517541 BFGS: 52 15:37:43 -36.073039 0.524607 BFGS: 53 15:37:43 -36.172114 0.530121 BFGS: 54 15:37:43 -36.269484 0.534134 BFGS: 55 15:37:43 -36.365079 0.536568 BFGS: 56 15:37:44 -36.458701 0.537157 BFGS: 57 15:37:44 -36.550221 0.535635 BFGS: 58 15:37:44 -36.639445 0.532127 BFGS: 59 15:37:44 -36.726131 0.526234 BFGS: 60 15:37:44 -36.810051 0.517630 BFGS: 61 15:37:44 -36.890871 0.506359 BFGS: 62 15:37:45 -36.968309 0.491762 BFGS: 63 15:37:45 -37.041974 0.473667 BFGS: 64 15:37:45 -37.111401 0.451516 BFGS: 65 15:37:46 -37.176148 0.424838 BFGS: 66 15:37:46 -37.235563 0.393027 BFGS: 67 15:37:46 -37.289067 0.355185 BFGS: 68 15:37:46 -37.335881 0.310323 BFGS: 69 15:37:47 -37.375234 0.256713 BFGS: 70 15:37:47 -37.406301 0.192036 BFGS: 71 15:37:47 -37.426838 0.169197 BFGS: 72 15:37:47 -37.443979 0.157326 BFGS: 73 15:37:47 -37.474050 0.094796 BFGS: 74 15:37:48 -37.484755 0.041327 BFGS: 75 15:37:48 -37.486645 0.041908 BFGS: 76 15:37:49 -37.486808 0.044610 BFGS: 77 15:37:49 -37.486959 0.044836 BFGS: 78 15:37:49 -37.487177 0.043391 BFGS: 79 15:37:49 -37.487420 0.040260 BFGS: 80 15:37:50 -37.487599 0.037101 BFGS: 81 15:37:50 -37.487753 0.034660 BFGS: 82 15:37:50 -37.488008 0.031704 BFGS: 83 15:37:50 -37.488576 0.029038 BFGS: 84 15:37:50 -37.489746 0.028068 BFGS: 85 15:37:51 -37.491226 0.025242 BFGS: 86 15:37:51 -37.492698 0.019231 BFGS: 87 15:37:51 -37.493682 0.013495 BFGS: 88 15:37:51 -37.493788 0.010582 BFGS: 89 15:37:52 -37.493819 0.007484 BFGS: 90 15:37:52 -37.493833 0.005340 BFGS: 91 15:37:52 -37.493853 0.002534 BFGS: 92 15:37:52 -37.493862 0.000862 BFGS: 93 15:37:53 -37.493863 0.000257 BFGS: 94 15:37:53 -37.493863 0.000042 BFGS: 95 15:37:53 -37.493863 0.000002 BFGS: 96 15:37:53 -37.493863 0.000000 BFGS: 97 15:37:54 -37.493863 0.000000 Minimization converged after 97 steps. Maximum force component: 4.538810542793105e-09 eV/Angstrom Maximum stress component: 1.9358351754785364e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.44723891e-48 2.17894510e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.24380436e-34] [8.33506152e-01 3.33506152e-01 1.49578540e-01] [1.66493848e-01 6.66493848e-01 1.49578540e-01] [6.66493848e-01 8.33506152e-01 1.49578540e-01] [3.33506152e-01 1.66493848e-01 1.49578540e-01] [1.66493848e-01 3.33506152e-01 3.50421460e-01] [8.33506152e-01 6.66493848e-01 3.50421460e-01] [3.33506152e-01 8.33506152e-01 3.50421460e-01] [6.66493848e-01 1.66493848e-01 3.50421460e-01] [3.33506152e-01 8.33506152e-01 6.49578540e-01] [6.66493848e-01 1.66493848e-01 6.49578540e-01] [1.66493848e-01 3.33506152e-01 6.49578540e-01] [8.33506152e-01 6.66493848e-01 6.49578540e-01] [6.66493848e-01 8.33506152e-01 8.50421460e-01] [3.33506152e-01 1.66493848e-01 8.50421460e-01] [8.33506152e-01 3.33506152e-01 8.50421460e-01] [1.66493848e-01 6.66493848e-01 8.50421460e-01] [0.00000000e+00 1.26378816e-32 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.45834141e-33 1.56884047e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.19380783e-01 1.19380783e-01 1.62675816e-33] [3.80619217e-01 8.80619217e-01 1.03215001e-32] [8.80619217e-01 6.19380783e-01 0.00000000e+00] [1.19380783e-01 3.80619217e-01 0.00000000e+00] [3.80619217e-01 1.19380783e-01 5.00000000e-01] [6.19380783e-01 8.80619217e-01 5.00000000e-01] [1.19380783e-01 6.19380783e-01 5.00000000e-01] [8.80619217e-01 3.80619217e-01 5.00000000e-01]] cellpar = Cell([[7.071054487983173, -8.666759875524956e-37, -1.890441294441143e-31], [-9.39170292905568e-38, 7.071054487983192, 3.903905856365063e-17], [-8.84669602691862e-34, 7.823988256376727e-17, 13.733318143166139]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.53881054e-09 -4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 -4.53881054e-09 3.05128534e-09] [-4.53881054e-09 4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 -4.53881054e-09 -3.05128534e-09] [-4.53881054e-09 4.53881054e-09 -3.05128534e-09] [-4.53881054e-09 -4.53881054e-09 -3.05128534e-09] [ 4.53881054e-09 4.53881054e-09 -3.05128534e-09] [-4.53881054e-09 -4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 -4.53881054e-09 3.05128534e-09] [-4.53881054e-09 4.53881054e-09 3.05128534e-09] [ 4.53881054e-09 -4.53881054e-09 -3.05128534e-09] [-4.53881054e-09 4.53881054e-09 -3.05128534e-09] [-4.53881054e-09 -4.53881054e-09 -3.05128534e-09] [ 4.53881054e-09 4.53881054e-09 -3.05128534e-09] [ 5.44734223e-32 2.17893689e-32 -2.53914323e-31] [ 2.17893689e-32 -4.35787378e-32 -2.53914323e-31] [ 1.63420267e-32 -1.44657151e-48 -2.53914323e-31] [ 2.17893689e-32 -1.74794058e-48 -3.06813140e-31] [ 3.04663637e-09 3.04663637e-09 1.68203789e-26] [-3.04663637e-09 -3.04663637e-09 -1.68203789e-26] [-3.04663637e-09 3.04663637e-09 1.68203789e-26] [ 3.04663637e-09 -3.04663637e-09 -1.68203789e-26] [-3.04663637e-09 3.04663637e-09 1.68203789e-26] [ 3.04663637e-09 -3.04663637e-09 -1.68202943e-26] [ 3.04663637e-09 3.04663637e-09 1.68203789e-26] [-3.04663637e-09 -3.04663637e-09 -1.68203789e-26]] stress = [-1.93583518e-10 -1.93583518e-10 -1.40490096e-10 5.17136055e-27 -2.53857963e-34 2.81838955e-50] energy per atom = -1.171683229463021 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0