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 11:13:18 -28.652884 1.192085 BFGS: 1 11:13:18 -28.717882 1.192301 BFGS: 2 11:13:18 -28.907999 1.191495 BFGS: 3 11:13:18 -29.097041 1.190133 BFGS: 4 11:13:18 -29.284853 1.188378 BFGS: 5 11:13:18 -29.471357 1.186339 BFGS: 6 11:13:18 -29.656373 1.183313 BFGS: 7 11:13:18 -29.839857 1.179625 BFGS: 8 11:13:18 -30.021650 1.175791 BFGS: 9 11:13:18 -30.201695 1.171233 BFGS: 10 11:13:18 -30.379868 1.165716 BFGS: 11 11:13:18 -30.556088 1.159582 BFGS: 12 11:13:18 -30.730293 1.152833 BFGS: 13 11:13:18 -30.902437 1.145474 BFGS: 14 11:13:18 -31.072514 1.137629 BFGS: 15 11:13:18 -31.240507 1.129303 BFGS: 16 11:13:18 -31.406379 1.120151 BFGS: 17 11:13:18 -31.570098 1.110416 BFGS: 18 11:13:18 -31.731684 1.100852 BFGS: 19 11:13:18 -31.891144 1.089980 BFGS: 20 11:13:18 -32.048450 1.078549 BFGS: 21 11:13:18 -32.203611 1.066807 BFGS: 22 11:13:18 -32.356674 1.054370 BFGS: 23 11:13:18 -32.507660 1.041472 BFGS: 24 11:13:19 -32.656554 1.027870 BFGS: 25 11:13:19 -32.803340 1.013740 BFGS: 26 11:13:19 -32.948033 0.999086 BFGS: 27 11:13:19 -33.090662 0.984177 BFGS: 28 11:13:19 -33.231255 0.968489 BFGS: 29 11:13:19 -33.369812 0.952291 BFGS: 30 11:13:19 -33.506373 0.935619 BFGS: 31 11:13:19 -33.640953 0.918411 BFGS: 32 11:13:19 -33.773575 0.900704 BFGS: 33 11:13:19 -33.904272 0.883344 BFGS: 34 11:13:19 -34.033078 0.865635 BFGS: 35 11:13:19 -34.160032 0.847496 BFGS: 36 11:13:19 -34.285189 0.829617 BFGS: 37 11:13:19 -34.408593 0.810651 BFGS: 38 11:13:19 -34.530267 0.791285 BFGS: 39 11:13:19 -34.650261 0.771527 BFGS: 40 11:13:19 -34.768645 0.751823 BFGS: 41 11:13:19 -34.885453 0.731295 BFGS: 42 11:13:19 -35.000722 0.710409 BFGS: 43 11:13:19 -35.114462 0.689118 BFGS: 44 11:13:20 -35.226704 0.667444 BFGS: 45 11:13:20 -35.337532 0.645590 BFGS: 46 11:13:20 -35.446894 0.623154 BFGS: 47 11:13:20 -35.554820 0.600283 BFGS: 48 11:13:20 -35.661331 0.577697 BFGS: 49 11:13:20 -35.766470 0.554558 BFGS: 50 11:13:20 -35.870158 0.530359 BFGS: 51 11:13:20 -35.972344 0.517541 BFGS: 52 11:13:20 -36.073039 0.524607 BFGS: 53 11:13:20 -36.172114 0.530121 BFGS: 54 11:13:20 -36.269484 0.534134 BFGS: 55 11:13:20 -36.365079 0.536568 BFGS: 56 11:13:20 -36.458701 0.537157 BFGS: 57 11:13:20 -36.550221 0.535635 BFGS: 58 11:13:20 -36.639445 0.532127 BFGS: 59 11:13:20 -36.726131 0.526234 BFGS: 60 11:13:20 -36.810051 0.517630 BFGS: 61 11:13:20 -36.890871 0.506359 BFGS: 62 11:13:21 -36.968309 0.491762 BFGS: 63 11:13:21 -37.041974 0.473667 BFGS: 64 11:13:21 -37.111401 0.451516 BFGS: 65 11:13:21 -37.176148 0.424838 BFGS: 66 11:13:21 -37.235563 0.393027 BFGS: 67 11:13:21 -37.289067 0.355185 BFGS: 68 11:13:21 -37.335881 0.310323 BFGS: 69 11:13:21 -37.375234 0.256713 BFGS: 70 11:13:21 -37.406301 0.192036 BFGS: 71 11:13:21 -37.426838 0.169197 BFGS: 72 11:13:21 -37.443979 0.157326 BFGS: 73 11:13:21 -37.474050 0.094796 BFGS: 74 11:13:21 -37.484755 0.041327 BFGS: 75 11:13:21 -37.486645 0.041908 BFGS: 76 11:13:21 -37.486808 0.044610 BFGS: 77 11:13:21 -37.486959 0.044836 BFGS: 78 11:13:21 -37.487177 0.043391 BFGS: 79 11:13:22 -37.487420 0.040260 BFGS: 80 11:13:22 -37.487599 0.037101 BFGS: 81 11:13:22 -37.487753 0.034660 BFGS: 82 11:13:22 -37.488008 0.031704 BFGS: 83 11:13:22 -37.488576 0.029038 BFGS: 84 11:13:22 -37.489746 0.028068 BFGS: 85 11:13:22 -37.491226 0.025242 BFGS: 86 11:13:22 -37.492698 0.019231 BFGS: 87 11:13:22 -37.493682 0.013495 BFGS: 88 11:13:22 -37.493788 0.010582 BFGS: 89 11:13:22 -37.493819 0.007484 BFGS: 90 11:13:22 -37.493833 0.005340 BFGS: 91 11:13:23 -37.493853 0.002534 BFGS: 92 11:13:23 -37.493862 0.000862 BFGS: 93 11:13:23 -37.493863 0.000257 BFGS: 94 11:13:23 -37.493863 0.000042 BFGS: 95 11:13:23 -37.493863 0.000002 BFGS: 96 11:13:23 -37.493863 0.000000 BFGS: 97 11:13:23 -37.493863 0.000000 Minimization converged after 97 steps. Maximum force component: 4.5388146804351286e-09 eV/Angstrom Maximum stress component: 1.9358410589482054e-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] [5.80587606e-49 1.39452487e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.34628262e-33] [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] [3.97111558e-33 2.61473412e-33 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 3.13768095e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [6.19380783e-01 1.19380783e-01 1.68285327e-33] [3.80619217e-01 8.80619217e-01 0.00000000e+00] [8.80619217e-01 6.19380783e-01 0.00000000e+00] [1.19380783e-01 3.80619217e-01 4.03884785e-33] [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([[7.071054487983168, -8.658396166260315e-38, -2.5738102927117486e-31], [-6.276709717582971e-38, 7.071054487983194, 8.263891178107463e-17], [1.3197862362187641e-32, 1.6445573261699292e-16, 13.733318143166128]]) 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] [-4.53881468e-09 -4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 -4.53881468e-09 3.05130490e-09] [-4.53881468e-09 4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 -4.53881468e-09 -3.05130490e-09] [-4.53881468e-09 4.53881468e-09 -3.05130490e-09] [-4.53881468e-09 -4.53881468e-09 -3.05130490e-09] [ 4.53881468e-09 4.53881468e-09 -3.05130490e-09] [-4.53881468e-09 -4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 -4.53881468e-09 3.05130490e-09] [-4.53881468e-09 4.53881468e-09 3.05130490e-09] [ 4.53881468e-09 -4.53881468e-09 -3.05130490e-09] [-4.53881468e-09 4.53881468e-09 -3.05130490e-09] [-4.53881468e-09 -4.53881468e-09 -3.05130490e-09] [ 4.53881468e-09 4.53881468e-09 -3.05130490e-09] [-4.35787378e-32 -2.17893689e-32 -2.75073850e-31] [-4.35787378e-32 4.05414682e-48 3.38552431e-31] [-1.62676794e-64 6.53681068e-32 -1.69276215e-31] [-3.05025637e-65 8.71574757e-32 -3.17392904e-32] [ 3.04664045e-09 3.04664045e-09 3.56058706e-26] [-3.04664045e-09 -3.04664045e-09 -3.56058706e-26] [-3.04664045e-09 3.04664045e-09 3.56058706e-26] [ 3.04664045e-09 -3.04664045e-09 -3.56058706e-26] [-3.04664045e-09 3.04664045e-09 3.56058706e-26] [ 3.04664045e-09 -3.04664045e-09 -3.56058706e-26] [ 3.04664045e-09 3.04664045e-09 3.56058706e-26] [-3.04664045e-09 -3.04664045e-09 -3.56058706e-26]] stress = [-1.93584106e-10 -1.93584106e-10 -1.40490676e-10 7.52828131e-26 1.26928981e-34 -6.80156934e-50] energy per atom = -1.1716832294630202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0