element(s): ['Ca', 'Zn'] AFLOW prototype label: AB11_tI48_141_b_aci Parameter names: ['a', 'c/a', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.546', '0.64110563', '0.79420669', '0.37210707', '0.070740877'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.5 ] [0. 0. 0. ] [0. 0.25 0.125 ] [0.29420669 0.62210707 0.69574088]] spacegroup = 141 cell = [[10.546, 0, 0], [0, 10.546, 0], [0, 0, 6.7611]] ========================================= Step Time Energy fmax BFGS: 0 17:07:53 -53.502404 1.498230 BFGS: 1 17:07:53 -53.623539 1.499466 BFGS: 2 17:07:54 -53.904969 1.501595 BFGS: 3 17:07:54 -54.184468 1.502869 BFGS: 4 17:07:55 -54.461941 1.502928 BFGS: 5 17:07:56 -54.737200 1.502006 BFGS: 6 17:07:56 -55.010036 1.500216 BFGS: 7 17:07:57 -55.280262 1.497205 BFGS: 8 17:07:58 -55.547507 1.493172 BFGS: 9 17:07:59 -55.811462 1.488121 BFGS: 10 17:07:59 -56.071817 1.482113 BFGS: 11 17:08:00 -56.328278 1.475047 BFGS: 12 17:08:00 -56.580471 1.466997 BFGS: 13 17:08:01 -56.828082 1.457985 BFGS: 14 17:08:01 -57.070825 1.448041 BFGS: 15 17:08:02 -57.308471 1.440457 BFGS: 16 17:08:02 -57.540826 1.432367 BFGS: 17 17:08:03 -57.767719 1.423693 BFGS: 18 17:08:03 -57.989097 1.413872 BFGS: 19 17:08:04 -58.204898 1.403229 BFGS: 20 17:08:05 -58.415208 1.391889 BFGS: 21 17:08:05 -58.620157 1.379727 BFGS: 22 17:08:06 -58.819914 1.366883 BFGS: 23 17:08:06 -59.014743 1.353455 BFGS: 24 17:08:07 -59.204998 1.339785 BFGS: 25 17:08:07 -59.391006 1.325251 BFGS: 26 17:08:07 -59.573134 1.310278 BFGS: 27 17:08:07 -59.751782 1.294927 BFGS: 28 17:08:08 -59.927357 1.279437 BFGS: 29 17:08:08 -60.100304 1.264259 BFGS: 30 17:08:08 -60.270966 1.248114 BFGS: 31 17:08:08 -60.439701 1.232431 BFGS: 32 17:08:08 -60.606840 1.216466 BFGS: 33 17:08:08 -60.772678 1.199941 BFGS: 34 17:08:08 -60.937439 1.183357 BFGS: 35 17:08:08 -61.101349 1.166914 BFGS: 36 17:08:08 -61.264611 1.150289 BFGS: 37 17:08:09 -61.427381 1.133673 BFGS: 38 17:08:09 -61.589818 1.117109 BFGS: 39 17:08:10 -61.752025 1.100557 BFGS: 40 17:08:11 -61.914085 1.084062 BFGS: 41 17:08:11 -62.076122 1.070751 BFGS: 42 17:08:12 -62.238124 1.058770 BFGS: 43 17:08:13 -62.400145 1.046973 BFGS: 44 17:08:14 -62.562245 1.035646 BFGS: 45 17:08:14 -62.724406 1.024155 BFGS: 46 17:08:15 -62.886645 1.012783 BFGS: 47 17:08:16 -63.049011 1.001859 BFGS: 48 17:08:16 -63.211489 0.990966 BFGS: 49 17:08:17 -63.374056 0.979925 BFGS: 50 17:08:17 -63.536696 0.968809 BFGS: 51 17:08:18 -63.699402 0.957947 BFGS: 52 17:08:19 -63.862125 0.946845 BFGS: 53 17:08:19 -64.024851 0.935907 BFGS: 54 17:08:20 -64.187592 0.924948 BFGS: 55 17:08:20 -64.350282 0.913745 BFGS: 56 17:08:21 -64.512889 0.902470 BFGS: 57 17:08:22 -64.675375 0.891112 BFGS: 58 17:08:23 -64.837711 0.880023 BFGS: 59 17:08:24 -64.999919 0.868852 BFGS: 60 17:08:24 -65.161874 0.857163 BFGS: 61 17:08:25 -65.323556 0.845325 BFGS: 62 17:08:26 -65.484921 0.833335 BFGS: 63 17:08:26 -65.645922 0.821179 BFGS: 64 17:08:27 -65.806514 0.809246 BFGS: 65 17:08:27 -65.966658 0.796724 BFGS: 66 17:08:28 -66.126303 0.784294 BFGS: 67 17:08:29 -66.285383 0.771424 BFGS: 68 17:08:30 -66.443854 0.773186 BFGS: 69 17:08:31 -66.601646 0.774701 BFGS: 70 17:08:32 -66.758686 0.775627 BFGS: 71 17:08:32 -66.914899 0.776004 BFGS: 72 17:08:33 -67.070215 0.775819 BFGS: 73 17:08:33 -67.224576 0.775039 BFGS: 74 17:08:34 -67.377922 0.773481 BFGS: 75 17:08:35 -67.530081 0.771576 BFGS: 76 17:08:35 -67.681014 0.769035 BFGS: 77 17:08:36 -67.830639 0.765856 BFGS: 78 17:08:36 -67.978850 0.762056 BFGS: 79 17:08:37 -68.125561 0.757400 BFGS: 80 17:08:38 -68.270618 0.752088 BFGS: 81 17:08:39 -68.413909 0.745994 BFGS: 82 17:08:39 -68.555306 0.739081 BFGS: 83 17:08:40 -68.694685 0.731249 BFGS: 84 17:08:41 -68.831891 0.722481 BFGS: 85 17:08:42 -68.966758 0.712961 BFGS: 86 17:08:42 -69.099116 0.702354 BFGS: 87 17:08:42 -69.228799 0.690672 BFGS: 88 17:08:43 -69.355607 0.677864 BFGS: 89 17:08:44 -69.479350 0.663731 BFGS: 90 17:08:44 -69.599776 0.648436 BFGS: 91 17:08:45 -69.716678 0.631762 BFGS: 92 17:08:45 -69.829790 0.613707 BFGS: 93 17:08:46 -69.938913 0.593909 BFGS: 94 17:08:46 -70.043610 0.572458 BFGS: 95 17:08:46 -70.143604 0.549128 BFGS: 96 17:08:47 -70.238538 0.523753 BFGS: 97 17:08:48 -70.328018 0.496135 BFGS: 98 17:08:48 -70.411613 0.466043 BFGS: 99 17:08:48 -70.488844 0.433198 BFGS: 100 17:08:48 -70.559178 0.397254 BFGS: 101 17:08:48 -70.622031 0.357725 BFGS: 102 17:08:49 -70.676703 0.314235 BFGS: 103 17:08:49 -70.722377 0.265660 BFGS: 104 17:08:50 -70.758085 0.210658 BFGS: 105 17:08:50 -70.782614 0.199888 BFGS: 106 17:08:50 -70.794083 0.228362 BFGS: 107 17:08:51 -70.798360 0.222053 BFGS: 108 17:08:51 -70.814528 0.170043 BFGS: 109 17:08:52 -70.821409 0.121020 BFGS: 110 17:08:53 -70.823111 0.089105 BFGS: 111 17:08:53 -70.823455 0.083607 BFGS: 112 17:08:54 -70.824430 0.073805 BFGS: 113 17:08:54 -70.825729 0.066582 BFGS: 114 17:08:54 -70.828217 0.061798 BFGS: 115 17:08:55 -70.831405 0.062842 BFGS: 116 17:08:56 -70.835206 0.069848 BFGS: 117 17:08:56 -70.838803 0.059679 BFGS: 118 17:08:57 -70.841515 0.041707 BFGS: 119 17:08:57 -70.843069 0.029735 BFGS: 120 17:08:57 -70.843632 0.022335 BFGS: 121 17:08:58 -70.843858 0.015494 BFGS: 122 17:08:58 -70.844034 0.008410 BFGS: 123 17:08:59 -70.844154 0.003683 BFGS: 124 17:08:59 -70.844192 0.001760 BFGS: 125 17:09:00 -70.844197 0.000431 BFGS: 126 17:09:00 -70.844197 0.000044 BFGS: 127 17:09:01 -70.844197 0.000004 BFGS: 128 17:09:02 -70.844197 0.000001 BFGS: 129 17:09:03 -70.844197 0.000000 BFGS: 130 17:09:03 -70.844197 0.000000 Minimization converged after 130 steps. Maximum force component: 2.6370547758571754e-09 eV/Angstrom Maximum stress component: 2.1292789387752484e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.09705357e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.90348722e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.90493521e-32 7.50000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 1.44229846e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [7.81340065e-33 7.50000000e-01 1.25000000e-01] [2.95023672e-01 6.23913575e-01 6.94002168e-01] [2.04976328e-01 8.76086425e-01 1.94002168e-01] [3.76086425e-01 7.95023672e-01 9.44002168e-01] [1.23913575e-01 7.04976328e-01 4.44002168e-01] [2.04976328e-01 6.23913575e-01 5.59978324e-02] [2.95023672e-01 8.76086425e-01 5.55997832e-01] [1.23913575e-01 7.95023672e-01 8.05997832e-01] [3.76086425e-01 7.04976328e-01 3.05997832e-01] [7.04976328e-01 8.76086425e-01 5.55997832e-01] [7.95023672e-01 6.23913575e-01 5.59978324e-02] [6.23913575e-01 7.04976328e-01 3.05997832e-01] [8.76086425e-01 7.95023672e-01 8.05997832e-01] [7.95023672e-01 8.76086425e-01 1.94002168e-01] [7.04976328e-01 6.23913575e-01 6.94002168e-01] [8.76086425e-01 7.04976328e-01 4.44002168e-01] [6.23913575e-01 7.95023672e-01 9.44002168e-01] [7.95023672e-01 1.23913575e-01 1.94002168e-01] [7.04976328e-01 3.76086425e-01 6.94002168e-01] [8.76086425e-01 2.95023672e-01 4.44002168e-01] [6.23913575e-01 2.04976328e-01 9.44002168e-01] [7.04976328e-01 1.23913575e-01 5.55997832e-01] [7.95023672e-01 3.76086425e-01 5.59978324e-02] [6.23913575e-01 2.95023672e-01 3.05997832e-01] [8.76086425e-01 2.04976328e-01 8.05997832e-01] [2.04976328e-01 3.76086425e-01 5.59978324e-02] [2.95023672e-01 1.23913575e-01 5.55997832e-01] [1.23913575e-01 2.04976328e-01 8.05997832e-01] [3.76086425e-01 2.95023672e-01 3.05997832e-01] [2.95023672e-01 3.76086425e-01 6.94002168e-01] [2.04976328e-01 1.23913575e-01 1.94002168e-01] [3.76086425e-01 2.04976328e-01 9.44002168e-01] [1.23913575e-01 2.95023672e-01 4.44002168e-01]] cellpar = Cell([[9.378327741578815, 5.066163731772696e-37, 2.9426446049119313e-40], [1.7744698782407577e-36, 9.378327741578833, -3.12636950703137e-20], [4.615163706170559e-39, -1.9604441352413384e-20, 6.108982613772561]]) forces = [[ 5.77984071e-32 -1.15596814e-31 -3.76495121e-32] [ 1.15596814e-31 2.16744027e-31 -6.02392194e-31] [ 2.88992036e-32 2.02294425e-31 2.25897073e-31] [ 3.98203993e-70 -1.69150377e-51 5.27093170e-31] [ 5.77984071e-32 1.15596814e-31 3.01196097e-31] [ 5.58178005e-69 2.88992036e-32 1.50598049e-31] [-2.45633689e-68 -1.30046416e-31 5.64742682e-32] [-1.70658854e-70 7.24930188e-52 -2.25897073e-31] [-2.31193628e-31 -1.15596814e-31 -4.51794146e-31] [ 4.62387257e-31 1.73395221e-31 1.05418634e-30] [ 6.67538154e-68 3.46790443e-31 1.50598049e-30] [-2.88992036e-32 -4.62387257e-31 -6.02392194e-31] [-5.05736062e-32 4.62387257e-31 -1.80717658e-30] [ 6.51609995e-68 3.46790443e-31 -6.02392194e-31] [-1.84954903e-30 2.89972075e-51 -9.03588292e-31] [ 2.88992036e-31 1.15596814e-31 1.50598049e-30] [-8.97620014e-10 1.55949152e-09 2.63705478e-09] [ 8.97620014e-10 -1.55949152e-09 2.63705478e-09] [-1.55949152e-09 -8.97620014e-10 2.63705478e-09] [ 1.55949152e-09 8.97620014e-10 2.63705478e-09] [ 8.97620014e-10 1.55949152e-09 -2.63705478e-09] [-8.97620014e-10 -1.55949152e-09 -2.63705478e-09] [ 1.55949152e-09 -8.97620014e-10 -2.63705478e-09] [-1.55949152e-09 8.97620014e-10 -2.63705478e-09] [ 8.97620014e-10 -1.55949152e-09 -2.63705478e-09] [-8.97620014e-10 1.55949152e-09 -2.63705478e-09] [ 1.55949152e-09 8.97620014e-10 -2.63705478e-09] [-1.55949152e-09 -8.97620014e-10 -2.63705478e-09] [-8.97620014e-10 -1.55949152e-09 2.63705478e-09] [ 8.97620014e-10 1.55949152e-09 2.63705478e-09] [-1.55949152e-09 8.97620014e-10 2.63705478e-09] [ 1.55949152e-09 -8.97620014e-10 2.63705478e-09] [-8.97620014e-10 1.55949152e-09 2.63705478e-09] [ 8.97620014e-10 -1.55949152e-09 2.63705478e-09] [-1.55949152e-09 -8.97620014e-10 2.63705478e-09] [ 1.55949152e-09 8.97620014e-10 2.63705478e-09] [ 8.97620014e-10 1.55949152e-09 -2.63705478e-09] [-8.97620014e-10 -1.55949152e-09 -2.63705478e-09] [ 1.55949152e-09 -8.97620014e-10 -2.63705478e-09] [-1.55949152e-09 8.97620014e-10 -2.63705478e-09] [ 8.97620014e-10 -1.55949152e-09 -2.63705478e-09] [-8.97620014e-10 1.55949152e-09 -2.63705478e-09] [ 1.55949152e-09 8.97620014e-10 -2.63705478e-09] [-1.55949152e-09 -8.97620014e-10 -2.63705478e-09] [-8.97620014e-10 -1.55949152e-09 2.63705478e-09] [ 8.97620014e-10 1.55949152e-09 2.63705478e-09] [-1.55949152e-09 8.97620014e-10 2.63705478e-09] [ 1.55949152e-09 -8.97620014e-10 2.63705478e-09]] stress = [ 1.35090819e-10 1.35090819e-10 2.12927894e-10 3.11822353e-30 -3.38017805e-50 3.73828191e-63] energy per atom = -1.4759207698907364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0