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 17:14:44 -53.502404 1.4982 BFGS: 1 17:14:44 -53.623539 1.4995 BFGS: 2 17:14:44 -53.904969 1.5016 BFGS: 3 17:14:44 -54.184468 1.5029 BFGS: 4 17:14:44 -54.461941 1.5029 BFGS: 5 17:14:44 -54.737200 1.5020 BFGS: 6 17:14:44 -55.010036 1.5002 BFGS: 7 17:14:44 -55.280262 1.4972 BFGS: 8 17:14:44 -55.547507 1.4932 BFGS: 9 17:14:45 -55.811462 1.4881 BFGS: 10 17:14:45 -56.071817 1.4821 BFGS: 11 17:14:45 -56.328278 1.4750 BFGS: 12 17:14:45 -56.580471 1.4670 BFGS: 13 17:14:45 -56.828082 1.4580 BFGS: 14 17:14:45 -57.070825 1.4480 BFGS: 15 17:14:45 -57.308471 1.4405 BFGS: 16 17:14:45 -57.540826 1.4324 BFGS: 17 17:14:45 -57.767719 1.4237 BFGS: 18 17:14:45 -57.989097 1.4139 BFGS: 19 17:14:45 -58.204898 1.4032 BFGS: 20 17:14:45 -58.415208 1.3919 BFGS: 21 17:14:45 -58.620157 1.3797 BFGS: 22 17:14:45 -58.819914 1.3669 BFGS: 23 17:14:45 -59.014743 1.3535 BFGS: 24 17:14:45 -59.204998 1.3398 BFGS: 25 17:14:45 -59.391006 1.3253 BFGS: 26 17:14:45 -59.573134 1.3103 BFGS: 27 17:14:45 -59.751782 1.2949 BFGS: 28 17:14:45 -59.927357 1.2794 BFGS: 29 17:14:45 -60.100304 1.2643 BFGS: 30 17:14:46 -60.270966 1.2481 BFGS: 31 17:14:46 -60.439701 1.2324 BFGS: 32 17:14:46 -60.606840 1.2165 BFGS: 33 17:14:46 -60.772678 1.1999 BFGS: 34 17:14:46 -60.937439 1.1834 BFGS: 35 17:14:46 -61.101349 1.1669 BFGS: 36 17:14:46 -61.264611 1.1503 BFGS: 37 17:14:46 -61.427381 1.1337 BFGS: 38 17:14:46 -61.589818 1.1171 BFGS: 39 17:14:46 -61.752025 1.1006 BFGS: 40 17:14:46 -61.914085 1.0841 BFGS: 41 17:14:46 -62.076122 1.0708 BFGS: 42 17:14:47 -62.238124 1.0588 BFGS: 43 17:14:47 -62.400145 1.0470 BFGS: 44 17:14:47 -62.562245 1.0356 BFGS: 45 17:14:47 -62.724406 1.0242 BFGS: 46 17:14:47 -62.886645 1.0128 BFGS: 47 17:14:47 -63.049011 1.0019 BFGS: 48 17:14:47 -63.211489 0.9910 BFGS: 49 17:14:47 -63.374056 0.9799 BFGS: 50 17:14:47 -63.536696 0.9688 BFGS: 51 17:14:47 -63.699402 0.9579 BFGS: 52 17:14:47 -63.862125 0.9468 BFGS: 53 17:14:47 -64.024851 0.9359 BFGS: 54 17:14:47 -64.187592 0.9249 BFGS: 55 17:14:47 -64.350282 0.9137 BFGS: 56 17:14:47 -64.512889 0.9025 BFGS: 57 17:14:47 -64.675375 0.8911 BFGS: 58 17:14:47 -64.837711 0.8800 BFGS: 59 17:14:47 -64.999919 0.8689 BFGS: 60 17:14:47 -65.161874 0.8572 BFGS: 61 17:14:48 -65.323556 0.8453 BFGS: 62 17:14:48 -65.484921 0.8333 BFGS: 63 17:14:48 -65.645922 0.8212 BFGS: 64 17:14:48 -65.806514 0.8092 BFGS: 65 17:14:48 -65.966658 0.7967 BFGS: 66 17:14:48 -66.126303 0.7843 BFGS: 67 17:14:48 -66.285383 0.7714 BFGS: 68 17:14:48 -66.443854 0.7732 BFGS: 69 17:14:48 -66.601646 0.7747 BFGS: 70 17:14:48 -66.758686 0.7756 BFGS: 71 17:14:48 -66.914899 0.7760 BFGS: 72 17:14:48 -67.070215 0.7758 BFGS: 73 17:14:48 -67.224576 0.7750 BFGS: 74 17:14:48 -67.377922 0.7735 BFGS: 75 17:14:48 -67.530081 0.7716 BFGS: 76 17:14:48 -67.681014 0.7690 BFGS: 77 17:14:48 -67.830639 0.7659 BFGS: 78 17:14:48 -67.978850 0.7621 BFGS: 79 17:14:48 -68.125561 0.7574 BFGS: 80 17:14:48 -68.270618 0.7521 BFGS: 81 17:14:49 -68.413909 0.7460 BFGS: 82 17:14:49 -68.555306 0.7391 BFGS: 83 17:14:49 -68.694685 0.7312 BFGS: 84 17:14:49 -68.831891 0.7225 BFGS: 85 17:14:49 -68.966758 0.7130 BFGS: 86 17:14:49 -69.099116 0.7024 BFGS: 87 17:14:49 -69.228799 0.6907 BFGS: 88 17:14:49 -69.355607 0.6779 BFGS: 89 17:14:49 -69.479350 0.6637 BFGS: 90 17:14:49 -69.599776 0.6484 BFGS: 91 17:14:49 -69.716678 0.6318 BFGS: 92 17:14:49 -69.829790 0.6137 BFGS: 93 17:14:49 -69.938913 0.5939 BFGS: 94 17:14:49 -70.043610 0.5725 BFGS: 95 17:14:49 -70.143604 0.5491 BFGS: 96 17:14:49 -70.238538 0.5238 BFGS: 97 17:14:49 -70.328018 0.4961 BFGS: 98 17:14:49 -70.411613 0.4660 BFGS: 99 17:14:49 -70.488844 0.4332 BFGS: 100 17:14:49 -70.559178 0.3973 BFGS: 101 17:14:49 -70.622031 0.3577 BFGS: 102 17:14:50 -70.676703 0.3142 BFGS: 103 17:14:50 -70.722377 0.2657 BFGS: 104 17:14:50 -70.758085 0.2107 BFGS: 105 17:14:50 -70.782614 0.1999 BFGS: 106 17:14:50 -70.794083 0.2284 BFGS: 107 17:14:50 -70.798360 0.2221 BFGS: 108 17:14:50 -70.814528 0.1700 BFGS: 109 17:14:50 -70.821409 0.1210 BFGS: 110 17:14:50 -70.823111 0.0891 BFGS: 111 17:14:50 -70.823455 0.0836 BFGS: 112 17:14:50 -70.824430 0.0738 BFGS: 113 17:14:50 -70.825729 0.0666 BFGS: 114 17:14:50 -70.828217 0.0618 BFGS: 115 17:14:50 -70.831405 0.0628 BFGS: 116 17:14:50 -70.835206 0.0698 BFGS: 117 17:14:50 -70.838803 0.0597 BFGS: 118 17:14:50 -70.841515 0.0417 BFGS: 119 17:14:50 -70.843069 0.0297 BFGS: 120 17:14:50 -70.843632 0.0223 BFGS: 121 17:14:50 -70.843858 0.0155 BFGS: 122 17:14:50 -70.844034 0.0084 BFGS: 123 17:14:50 -70.844154 0.0037 BFGS: 124 17:14:50 -70.844192 0.0018 BFGS: 125 17:14:50 -70.844197 0.0004 BFGS: 126 17:14:50 -70.844197 0.0000 BFGS: 127 17:14:51 -70.844197 0.0000 BFGS: 128 17:14:51 -70.844197 0.0000 BFGS: 129 17:14:51 -70.844197 0.0000 BFGS: 130 17:14:51 -70.844197 0.0000 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