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 12:44:54 -53.502404 1.498230 BFGS: 1 12:44:54 -53.623539 1.499466 BFGS: 2 12:44:55 -53.904969 1.501595 BFGS: 3 12:44:55 -54.184468 1.502869 BFGS: 4 12:44:55 -54.461941 1.502928 BFGS: 5 12:44:56 -54.737200 1.502006 BFGS: 6 12:44:56 -55.010036 1.500216 BFGS: 7 12:44:57 -55.280262 1.497205 BFGS: 8 12:44:57 -55.547507 1.493172 BFGS: 9 12:44:57 -55.811462 1.488121 BFGS: 10 12:44:58 -56.071817 1.482113 BFGS: 11 12:44:58 -56.328278 1.475047 BFGS: 12 12:44:58 -56.580471 1.466997 BFGS: 13 12:44:59 -56.828082 1.457985 BFGS: 14 12:44:59 -57.070825 1.448041 BFGS: 15 12:44:59 -57.308471 1.440457 BFGS: 16 12:45:00 -57.540826 1.432367 BFGS: 17 12:45:00 -57.767719 1.423693 BFGS: 18 12:45:00 -57.989097 1.413872 BFGS: 19 12:45:01 -58.204898 1.403229 BFGS: 20 12:45:01 -58.415208 1.391889 BFGS: 21 12:45:02 -58.620157 1.379727 BFGS: 22 12:45:02 -58.819914 1.366883 BFGS: 23 12:45:02 -59.014743 1.353455 BFGS: 24 12:45:03 -59.204998 1.339785 BFGS: 25 12:45:03 -59.391006 1.325251 BFGS: 26 12:45:04 -59.573134 1.310278 BFGS: 27 12:45:04 -59.751782 1.294927 BFGS: 28 12:45:04 -59.927357 1.279437 BFGS: 29 12:45:05 -60.100304 1.264259 BFGS: 30 12:45:05 -60.270966 1.248114 BFGS: 31 12:45:06 -60.439701 1.232431 BFGS: 32 12:45:06 -60.606840 1.216466 BFGS: 33 12:45:06 -60.772678 1.199941 BFGS: 34 12:45:07 -60.937439 1.183357 BFGS: 35 12:45:07 -61.101349 1.166914 BFGS: 36 12:45:08 -61.264611 1.150289 BFGS: 37 12:45:08 -61.427381 1.133673 BFGS: 38 12:45:09 -61.589818 1.117109 BFGS: 39 12:45:09 -61.752025 1.100557 BFGS: 40 12:45:09 -61.914085 1.084062 BFGS: 41 12:45:10 -62.076122 1.070751 BFGS: 42 12:45:10 -62.238124 1.058770 BFGS: 43 12:45:11 -62.400145 1.046973 BFGS: 44 12:45:11 -62.562245 1.035646 BFGS: 45 12:45:12 -62.724406 1.024155 BFGS: 46 12:45:12 -62.886645 1.012783 BFGS: 47 12:45:12 -63.049011 1.001859 BFGS: 48 12:45:13 -63.211489 0.990966 BFGS: 49 12:45:13 -63.374056 0.979925 BFGS: 50 12:45:14 -63.536696 0.968809 BFGS: 51 12:45:14 -63.699402 0.957947 BFGS: 52 12:45:14 -63.862125 0.946845 BFGS: 53 12:45:15 -64.024851 0.935907 BFGS: 54 12:45:15 -64.187592 0.924948 BFGS: 55 12:45:16 -64.350282 0.913745 BFGS: 56 12:45:16 -64.512889 0.902470 BFGS: 57 12:45:16 -64.675375 0.891112 BFGS: 58 12:45:17 -64.837711 0.880023 BFGS: 59 12:45:17 -64.999919 0.868852 BFGS: 60 12:45:18 -65.161874 0.857163 BFGS: 61 12:45:18 -65.323556 0.845325 BFGS: 62 12:45:18 -65.484921 0.833335 BFGS: 63 12:45:19 -65.645922 0.821179 BFGS: 64 12:45:19 -65.806514 0.809246 BFGS: 65 12:45:20 -65.966658 0.796724 BFGS: 66 12:45:20 -66.126303 0.784294 BFGS: 67 12:45:20 -66.285383 0.771424 BFGS: 68 12:45:21 -66.443854 0.773186 BFGS: 69 12:45:21 -66.601646 0.774701 BFGS: 70 12:45:21 -66.758686 0.775627 BFGS: 71 12:45:22 -66.914899 0.776004 BFGS: 72 12:45:22 -67.070215 0.775819 BFGS: 73 12:45:23 -67.224576 0.775039 BFGS: 74 12:45:23 -67.377922 0.773481 BFGS: 75 12:45:23 -67.530081 0.771576 BFGS: 76 12:45:24 -67.681014 0.769035 BFGS: 77 12:45:24 -67.830639 0.765856 BFGS: 78 12:45:25 -67.978850 0.762056 BFGS: 79 12:45:25 -68.125561 0.757400 BFGS: 80 12:45:25 -68.270618 0.752088 BFGS: 81 12:45:26 -68.413909 0.745994 BFGS: 82 12:45:26 -68.555306 0.739081 BFGS: 83 12:45:27 -68.694685 0.731249 BFGS: 84 12:45:27 -68.831891 0.722481 BFGS: 85 12:45:27 -68.966758 0.712961 BFGS: 86 12:45:28 -69.099116 0.702354 BFGS: 87 12:45:28 -69.228799 0.690672 BFGS: 88 12:45:29 -69.355607 0.677864 BFGS: 89 12:45:29 -69.479350 0.663731 BFGS: 90 12:45:29 -69.599776 0.648436 BFGS: 91 12:45:30 -69.716678 0.631762 BFGS: 92 12:45:30 -69.829790 0.613707 BFGS: 93 12:45:31 -69.938913 0.593909 BFGS: 94 12:45:31 -70.043610 0.572458 BFGS: 95 12:45:31 -70.143604 0.549128 BFGS: 96 12:45:32 -70.238538 0.523753 BFGS: 97 12:45:32 -70.328018 0.496135 BFGS: 98 12:45:33 -70.411613 0.466043 BFGS: 99 12:45:33 -70.488844 0.433198 BFGS: 100 12:45:33 -70.559178 0.397254 BFGS: 101 12:45:34 -70.622031 0.357725 BFGS: 102 12:45:34 -70.676703 0.314235 BFGS: 103 12:45:34 -70.722377 0.265660 BFGS: 104 12:45:35 -70.758085 0.210658 BFGS: 105 12:45:35 -70.782614 0.199888 BFGS: 106 12:45:36 -70.794083 0.228362 BFGS: 107 12:45:36 -70.798360 0.222053 BFGS: 108 12:45:37 -70.814528 0.170043 BFGS: 109 12:45:37 -70.821409 0.121020 BFGS: 110 12:45:37 -70.823111 0.089105 BFGS: 111 12:45:38 -70.823455 0.083607 BFGS: 112 12:45:38 -70.824430 0.073805 BFGS: 113 12:45:39 -70.825729 0.066582 BFGS: 114 12:45:39 -70.828217 0.061798 BFGS: 115 12:45:40 -70.831405 0.062842 BFGS: 116 12:45:40 -70.835206 0.069848 BFGS: 117 12:45:40 -70.838803 0.059679 BFGS: 118 12:45:41 -70.841515 0.041707 BFGS: 119 12:45:41 -70.843069 0.029735 BFGS: 120 12:45:42 -70.843632 0.022335 BFGS: 121 12:45:42 -70.843858 0.015494 BFGS: 122 12:45:42 -70.844034 0.008410 BFGS: 123 12:45:43 -70.844154 0.003683 BFGS: 124 12:45:43 -70.844192 0.001760 BFGS: 125 12:45:44 -70.844197 0.000431 BFGS: 126 12:45:44 -70.844197 0.000044 BFGS: 127 12:45:44 -70.844197 0.000004 BFGS: 128 12:45:45 -70.844197 0.000001 BFGS: 129 12:45:45 -70.844197 0.000000 BFGS: 130 12:45:46 -70.844197 0.000000 Minimization converged after 130 steps. Maximum force component: 2.6370530465778986e-09 eV/Angstrom Maximum stress component: 2.1292581723380812e-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 2.79289101e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.99508641e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.69627057e-32 2.50000000e-01] [0.00000000e+00 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 1.47037497e-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 4.76434349e-33 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 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([[9.378327741578808, -5.833363523980661e-37, 2.515871389142116e-37], [1.0423467808314851e-36, 9.378327741578836, -1.0159907100954484e-17], [1.0045436889953288e-35, -6.470085499146906e-18, 6.108982613772556]]) forces = [[ 1.15596814e-31 -8.66976107e-32 -7.52990243e-32] [ 1.73395221e-31 -4.33488053e-32 4.69614464e-50] [ 1.15596814e-31 1.01147212e-31 1.50598049e-31] [ 1.15596814e-31 5.77984071e-32 1.50598049e-31] [-1.15596814e-31 -1.15596814e-31 7.52990243e-32] [ 8.66976107e-32 -1.80620022e-31 8.23583078e-32] [ 1.15596814e-31 -2.81767235e-31 -7.52990243e-32] [ 2.88992036e-31 8.66976107e-32 -9.41237804e-32] [ 6.93580885e-31 -1.44496018e-32 9.03588292e-31] [ 1.04037133e-30 -1.15596814e-31 9.97712072e-31] [-2.56958320e-68 -2.31193628e-31 2.50461047e-49] [-1.73395221e-31 9.24774514e-31 -1.00184419e-48] [ 3.61240045e-32 1.50275859e-30 -1.62799681e-48] [ 1.08372013e-31 -1.84954903e-30 3.01196097e-31] [ 6.93580885e-31 1.59499922e-48 -1.50598049e-30] [ 6.93580885e-31 -1.15596814e-31 1.80717658e-30] [-8.97613117e-10 1.55948438e-09 2.63705305e-09] [ 8.97613117e-10 -1.55948438e-09 2.63705305e-09] [-1.55948438e-09 -8.97613117e-10 2.63705305e-09] [ 1.55948438e-09 8.97613117e-10 2.63705305e-09] [ 8.97613117e-10 1.55948438e-09 -2.63705305e-09] [-8.97613117e-10 -1.55948438e-09 -2.63705305e-09] [ 1.55948438e-09 -8.97613117e-10 -2.63705305e-09] [-1.55948438e-09 8.97613117e-10 -2.63705305e-09] [ 8.97613117e-10 -1.55948438e-09 -2.63705305e-09] [-8.97613117e-10 1.55948438e-09 -2.63705305e-09] [ 1.55948438e-09 8.97613117e-10 -2.63705305e-09] [-1.55948438e-09 -8.97613117e-10 -2.63705305e-09] [-8.97613117e-10 -1.55948438e-09 2.63705305e-09] [ 8.97613117e-10 1.55948438e-09 2.63705305e-09] [-1.55948438e-09 8.97613117e-10 2.63705305e-09] [ 1.55948438e-09 -8.97613117e-10 2.63705305e-09] [-8.97613117e-10 1.55948438e-09 2.63705305e-09] [ 8.97613117e-10 -1.55948438e-09 2.63705305e-09] [-1.55948438e-09 -8.97613117e-10 2.63705305e-09] [ 1.55948438e-09 8.97613117e-10 2.63705305e-09] [ 8.97613117e-10 1.55948438e-09 -2.63705305e-09] [-8.97613117e-10 -1.55948438e-09 -2.63705305e-09] [ 1.55948438e-09 -8.97613117e-10 -2.63705305e-09] [-1.55948438e-09 8.97613117e-10 -2.63705305e-09] [ 8.97613117e-10 -1.55948438e-09 -2.63705305e-09] [-8.97613117e-10 1.55948438e-09 -2.63705305e-09] [ 1.55948438e-09 8.97613117e-10 -2.63705305e-09] [-1.55948438e-09 -8.97613117e-10 -2.63705305e-09] [-8.97613117e-10 -1.55948438e-09 2.63705305e-09] [ 8.97613117e-10 1.55948438e-09 2.63705305e-09] [-1.55948438e-09 8.97613117e-10 2.63705305e-09] [ 1.55948438e-09 -8.97613117e-10 2.63705305e-09]] stress = [ 1.35089796e-10 1.35089796e-10 2.12925817e-10 1.18346029e-26 -2.15142477e-34 -2.49800333e-50] energy per atom = -1.475920769890737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0