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 16:52:33 -28.652884 1.1921 BFGS: 1 16:52:33 -28.717882 1.1923 BFGS: 2 16:52:33 -28.907999 1.1915 BFGS: 3 16:52:33 -29.097041 1.1901 BFGS: 4 16:52:33 -29.284853 1.1884 BFGS: 5 16:52:33 -29.471357 1.1863 BFGS: 6 16:52:33 -29.656373 1.1833 BFGS: 7 16:52:33 -29.839857 1.1796 BFGS: 8 16:52:33 -30.021650 1.1758 BFGS: 9 16:52:33 -30.201695 1.1712 BFGS: 10 16:52:33 -30.379868 1.1657 BFGS: 11 16:52:33 -30.556088 1.1596 BFGS: 12 16:52:33 -30.730293 1.1528 BFGS: 13 16:52:33 -30.902437 1.1455 BFGS: 14 16:52:33 -31.072514 1.1376 BFGS: 15 16:52:33 -31.240507 1.1293 BFGS: 16 16:52:33 -31.406379 1.1202 BFGS: 17 16:52:33 -31.570098 1.1104 BFGS: 18 16:52:33 -31.731684 1.1009 BFGS: 19 16:52:33 -31.891144 1.0900 BFGS: 20 16:52:33 -32.048450 1.0785 BFGS: 21 16:52:33 -32.203611 1.0668 BFGS: 22 16:52:33 -32.356674 1.0544 BFGS: 23 16:52:33 -32.507660 1.0415 BFGS: 24 16:52:33 -32.656554 1.0279 BFGS: 25 16:52:33 -32.803340 1.0137 BFGS: 26 16:52:33 -32.948033 0.9991 BFGS: 27 16:52:33 -33.090662 0.9842 BFGS: 28 16:52:33 -33.231255 0.9685 BFGS: 29 16:52:34 -33.369812 0.9523 BFGS: 30 16:52:34 -33.506373 0.9356 BFGS: 31 16:52:34 -33.640953 0.9184 BFGS: 32 16:52:34 -33.773575 0.9007 BFGS: 33 16:52:34 -33.904272 0.8833 BFGS: 34 16:52:34 -34.033078 0.8656 BFGS: 35 16:52:34 -34.160032 0.8475 BFGS: 36 16:52:34 -34.285189 0.8296 BFGS: 37 16:52:34 -34.408593 0.8107 BFGS: 38 16:52:34 -34.530267 0.7913 BFGS: 39 16:52:34 -34.650261 0.7715 BFGS: 40 16:52:34 -34.768645 0.7518 BFGS: 41 16:52:34 -34.885453 0.7313 BFGS: 42 16:52:34 -35.000722 0.7104 BFGS: 43 16:52:35 -35.114462 0.6891 BFGS: 44 16:52:35 -35.226704 0.6674 BFGS: 45 16:52:35 -35.337532 0.6456 BFGS: 46 16:52:35 -35.446894 0.6232 BFGS: 47 16:52:35 -35.554820 0.6003 BFGS: 48 16:52:35 -35.661331 0.5777 BFGS: 49 16:52:35 -35.766470 0.5546 BFGS: 50 16:52:35 -35.870158 0.5304 BFGS: 51 16:52:35 -35.972344 0.5175 BFGS: 52 16:52:35 -36.073039 0.5246 BFGS: 53 16:52:35 -36.172114 0.5301 BFGS: 54 16:52:36 -36.269484 0.5341 BFGS: 55 16:52:36 -36.365079 0.5366 BFGS: 56 16:52:36 -36.458701 0.5372 BFGS: 57 16:52:36 -36.550221 0.5356 BFGS: 58 16:52:36 -36.639445 0.5321 BFGS: 59 16:52:36 -36.726131 0.5262 BFGS: 60 16:52:36 -36.810051 0.5176 BFGS: 61 16:52:36 -36.890871 0.5064 BFGS: 62 16:52:36 -36.968309 0.4918 BFGS: 63 16:52:36 -37.041974 0.4737 BFGS: 64 16:52:37 -37.111401 0.4515 BFGS: 65 16:52:37 -37.176148 0.4248 BFGS: 66 16:52:37 -37.235563 0.3930 BFGS: 67 16:52:37 -37.289067 0.3552 BFGS: 68 16:52:37 -37.335881 0.3103 BFGS: 69 16:52:37 -37.375234 0.2567 BFGS: 70 16:52:37 -37.406301 0.1920 BFGS: 71 16:52:37 -37.426838 0.1692 BFGS: 72 16:52:37 -37.443979 0.1573 BFGS: 73 16:52:37 -37.474050 0.0948 BFGS: 74 16:52:37 -37.484755 0.0413 BFGS: 75 16:52:37 -37.486645 0.0419 BFGS: 76 16:52:37 -37.486808 0.0446 BFGS: 77 16:52:38 -37.486959 0.0448 BFGS: 78 16:52:38 -37.487177 0.0434 BFGS: 79 16:52:38 -37.487420 0.0403 BFGS: 80 16:52:38 -37.487599 0.0371 BFGS: 81 16:52:38 -37.487753 0.0347 BFGS: 82 16:52:38 -37.488008 0.0317 BFGS: 83 16:52:38 -37.488576 0.0290 BFGS: 84 16:52:38 -37.489746 0.0281 BFGS: 85 16:52:38 -37.491226 0.0252 BFGS: 86 16:52:38 -37.492698 0.0192 BFGS: 87 16:52:39 -37.493682 0.0135 BFGS: 88 16:52:39 -37.493788 0.0106 BFGS: 89 16:52:39 -37.493819 0.0075 BFGS: 90 16:52:39 -37.493833 0.0053 BFGS: 91 16:52:39 -37.493853 0.0025 BFGS: 92 16:52:39 -37.493862 0.0009 BFGS: 93 16:52:39 -37.493863 0.0003 BFGS: 94 16:52:39 -37.493863 0.0000 BFGS: 95 16:52:39 -37.493863 0.0000 BFGS: 96 16:52:39 -37.493863 0.0000 BFGS: 97 16:52:39 -37.493863 0.0000 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