element(s): ['Mg', 'Zn'] AFLOW prototype label: AB5_mC48_12_2i_ac5i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.0365', '0.26751766', '0.88422767', '152.6233', '0.67110786', '0.14140629', '0.66047928', '0.94049737', '0.66296935', '0.62785925', '0.66974525', '0.45499832', '0.98907567', '0.73823396', '0.16965279', '0.54657153', '0.16904775', '0.04271961', '0.41284701', '0.24672773', '0.7870712', '0.91823977', '0.74482553', '0.29374488'] model name: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.67110786 0. 0.14140629] [0.66047928 0. 0.94049737] [0. 0. 0. ] [0. 0. 0.5 ] [0.66296935 0. 0.62785925] [0.66974525 0. 0.45499832] [0.98907567 0. 0.73823396] [0.16965279 0. 0.54657153] [0.16904775 0. 0.04271961] [0.41284701 0.24672773 0.7870712 ] [0.91823977 0.74482553 0.29374488]] spacegroup = 12 cell = [[19.0365, 0, 0], [0, 5.0926, 0], [-14.947390163667, 0, 7.7402810062104]] ========================================= Step Time Energy fmax BFGS: 0 12:06:47 -58.611397 0.199927 BFGS: 1 12:06:47 -58.624090 0.187813 BFGS: 2 12:06:47 -58.732859 0.189792 BFGS: 3 12:06:47 -58.736408 0.188927 BFGS: 4 12:06:47 -58.761370 0.183864 BFGS: 5 12:06:47 -58.767367 0.181242 BFGS: 6 12:06:47 -58.787162 0.178956 BFGS: 7 12:06:47 -58.806158 0.186293 BFGS: 8 12:06:47 -58.824070 0.173100 BFGS: 9 12:06:47 -58.839894 0.145361 BFGS: 10 12:06:47 -58.853007 0.109490 BFGS: 11 12:06:47 -58.863024 0.109865 BFGS: 12 12:06:47 -58.870657 0.117677 BFGS: 13 12:06:47 -58.878142 0.120874 BFGS: 14 12:06:47 -58.888695 0.125580 BFGS: 15 12:06:47 -58.901021 0.124106 BFGS: 16 12:06:47 -58.908593 0.086336 BFGS: 17 12:06:47 -58.911987 0.068889 BFGS: 18 12:06:47 -58.913936 0.063051 BFGS: 19 12:06:47 -58.916019 0.041229 BFGS: 20 12:06:47 -58.918007 0.044897 BFGS: 21 12:06:47 -58.919320 0.032821 BFGS: 22 12:06:47 -58.920074 0.036445 BFGS: 23 12:06:47 -58.920746 0.035657 BFGS: 24 12:06:47 -58.921632 0.031322 BFGS: 25 12:06:47 -58.922555 0.029522 BFGS: 26 12:06:47 -58.923177 0.024062 BFGS: 27 12:06:47 -58.923489 0.020866 BFGS: 28 12:06:47 -58.923736 0.020315 BFGS: 29 12:06:47 -58.924081 0.017835 BFGS: 30 12:06:47 -58.924483 0.018129 BFGS: 31 12:06:47 -58.924801 0.016439 BFGS: 32 12:06:47 -58.924984 0.023287 BFGS: 33 12:06:47 -58.925134 0.025129 BFGS: 34 12:06:47 -58.925315 0.021301 BFGS: 35 12:06:47 -58.925504 0.012766 BFGS: 36 12:06:47 -58.925616 0.012471 BFGS: 37 12:06:47 -58.925662 0.012097 BFGS: 38 12:06:47 -58.925697 0.010105 BFGS: 39 12:06:47 -58.925753 0.009852 BFGS: 40 12:06:47 -58.925826 0.010076 BFGS: 41 12:06:47 -58.925888 0.009404 BFGS: 42 12:06:47 -58.925923 0.008550 BFGS: 43 12:06:47 -58.925947 0.008124 BFGS: 44 12:06:48 -58.925980 0.008568 BFGS: 45 12:06:48 -58.926021 0.008544 BFGS: 46 12:06:48 -58.926053 0.007829 BFGS: 47 12:06:48 -58.926069 0.007818 BFGS: 48 12:06:48 -58.926081 0.008318 BFGS: 49 12:06:48 -58.926104 0.008902 BFGS: 50 12:06:48 -58.926156 0.009536 BFGS: 51 12:06:48 -58.926262 0.009818 BFGS: 52 12:06:48 -58.926420 0.009863 BFGS: 53 12:06:48 -58.926556 0.011483 BFGS: 54 12:06:48 -58.926620 0.010484 BFGS: 55 12:06:48 -58.926655 0.008921 BFGS: 56 12:06:48 -58.926701 0.007131 BFGS: 57 12:06:48 -58.926792 0.006904 BFGS: 58 12:06:48 -58.926935 0.006891 BFGS: 59 12:06:48 -58.927089 0.006778 BFGS: 60 12:06:48 -58.927200 0.008812 BFGS: 61 12:06:48 -58.927273 0.010382 BFGS: 62 12:06:48 -58.927375 0.012049 BFGS: 63 12:06:48 -58.927548 0.015641 BFGS: 64 12:06:48 -58.927941 0.019780 BFGS: 65 12:06:48 -58.928721 0.026146 BFGS: 66 12:06:48 -58.929907 0.031395 BFGS: 67 12:06:48 -58.931264 0.034806 BFGS: 68 12:06:48 -58.932344 0.037017 BFGS: 69 12:06:48 -58.933885 0.040629 BFGS: 70 12:06:48 -58.934977 0.045785 BFGS: 71 12:06:48 -58.935793 0.050576 BFGS: 72 12:06:48 -58.936337 0.051177 BFGS: 73 12:06:48 -58.938117 0.048553 BFGS: 74 12:06:48 -58.941228 0.039314 BFGS: 75 12:06:48 -58.943959 0.033094 BFGS: 76 12:06:48 -58.945950 0.028583 BFGS: 77 12:06:49 -58.947036 0.021069 BFGS: 78 12:06:49 -58.947290 0.021133 BFGS: 79 12:06:49 -58.948053 0.020677 BFGS: 80 12:06:49 -58.948894 0.019481 BFGS: 81 12:06:49 -58.950001 0.017443 BFGS: 82 12:06:49 -58.950577 0.019064 BFGS: 83 12:06:49 -58.950785 0.016785 BFGS: 84 12:06:49 -58.950889 0.014420 BFGS: 85 12:06:49 -58.951087 0.013730 BFGS: 86 12:06:49 -58.951434 0.014492 BFGS: 87 12:06:49 -58.951873 0.012839 BFGS: 88 12:06:49 -58.952195 0.018736 BFGS: 89 12:06:49 -58.952364 0.019800 BFGS: 90 12:06:49 -58.952501 0.017878 BFGS: 91 12:06:49 -58.952692 0.012975 BFGS: 92 12:06:49 -58.952904 0.013036 BFGS: 93 12:06:49 -58.953006 0.012997 BFGS: 94 12:06:49 -58.953034 0.012956 BFGS: 95 12:06:49 -58.953048 0.012920 BFGS: 96 12:06:49 -58.953082 0.012890 BFGS: 97 12:06:49 -58.953153 0.013064 BFGS: 98 12:06:49 -58.953285 0.013098 BFGS: 99 12:06:49 -58.953447 0.012473 BFGS: 100 12:06:49 -58.953558 0.013418 BFGS: 101 12:06:49 -58.953609 0.013986 BFGS: 102 12:06:49 -58.953651 0.013395 BFGS: 103 12:06:49 -58.953742 0.011949 BFGS: 104 12:06:49 -58.953936 0.009876 BFGS: 105 12:06:49 -58.954283 0.009150 BFGS: 106 12:06:49 -58.954672 0.010684 BFGS: 107 12:06:49 -58.954883 0.009562 BFGS: 108 12:06:49 -58.954932 0.006858 BFGS: 109 12:06:49 -58.954946 0.006047 BFGS: 110 12:06:49 -58.954967 0.006562 BFGS: 111 12:06:49 -58.955007 0.007009 BFGS: 112 12:06:49 -58.955058 0.006971 BFGS: 113 12:06:49 -58.955094 0.006335 BFGS: 114 12:06:49 -58.955110 0.005707 BFGS: 115 12:06:49 -58.955123 0.005270 BFGS: 116 12:06:50 -58.955148 0.005112 BFGS: 117 12:06:50 -58.955201 0.005645 BFGS: 118 12:06:50 -58.955287 0.005875 BFGS: 119 12:06:50 -58.955371 0.005282 BFGS: 120 12:06:50 -58.955408 0.004797 BFGS: 121 12:06:50 -58.955415 0.005173 BFGS: 122 12:06:50 -58.955418 0.005291 BFGS: 123 12:06:50 -58.955424 0.005452 BFGS: 124 12:06:50 -58.955438 0.005611 BFGS: 125 12:06:50 -58.955467 0.005653 BFGS: 126 12:06:50 -58.955511 0.005183 BFGS: 127 12:06:50 -58.955550 0.004417 BFGS: 128 12:06:50 -58.955568 0.003833 BFGS: 129 12:06:50 -58.955572 0.003670 BFGS: 130 12:06:50 -58.955576 0.003590 BFGS: 131 12:06:50 -58.955586 0.003668 BFGS: 132 12:06:50 -58.955602 0.003605 BFGS: 133 12:06:50 -58.955623 0.003334 BFGS: 134 12:06:50 -58.955637 0.005001 BFGS: 135 12:06:50 -58.955644 0.005100 BFGS: 136 12:06:50 -58.955649 0.004659 BFGS: 137 12:06:50 -58.955662 0.003677 BFGS: 138 12:06:50 -58.955686 0.002902 BFGS: 139 12:06:50 -58.955726 0.003753 BFGS: 140 12:06:50 -58.955761 0.002837 BFGS: 141 12:06:50 -58.955775 0.000996 BFGS: 142 12:06:50 -58.955776 0.000225 BFGS: 143 12:06:50 -58.955777 0.000156 BFGS: 144 12:06:50 -58.955777 0.000151 BFGS: 145 12:06:50 -58.955777 0.000131 BFGS: 146 12:06:50 -58.955777 0.000122 BFGS: 147 12:06:50 -58.955777 0.000116 BFGS: 148 12:06:50 -58.955777 0.000096 BFGS: 149 12:06:50 -58.955777 0.000034 BFGS: 150 12:06:50 -58.955777 0.000004 BFGS: 151 12:06:50 -58.955777 0.000000 BFGS: 152 12:06:50 -58.955777 0.000000 BFGS: 153 12:06:51 -58.955777 0.000000 BFGS: 154 12:06:51 -58.955777 0.000000 Minimization converged after 154 steps. Maximum force component: 3.3810172773532142e-09 eV/Angstrom Maximum stress component: 2.5558015212997526e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', '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 = [[6.70568382e-01 0.00000000e+00 1.40207508e-01] [3.29431618e-01 0.00000000e+00 8.59792492e-01] [1.70568382e-01 5.00000000e-01 1.40207508e-01] [8.29431618e-01 5.00000000e-01 8.59792492e-01] [6.62157913e-01 0.00000000e+00 9.42560753e-01] [3.37842087e-01 5.65514608e-34 5.74392471e-02] [1.62157913e-01 5.00000000e-01 9.42560753e-01] [8.37842087e-01 5.00000000e-01 5.74392471e-02] [1.00000000e+00 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [1.00000000e+00 6.09466520e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.71002732e-01 7.03230600e-35 6.56425970e-01] [3.28997268e-01 1.01968437e-34 3.43574030e-01] [1.71002732e-01 5.00000000e-01 6.56425970e-01] [8.28997268e-01 5.00000000e-01 3.43574030e-01] [6.63789898e-01 8.32156210e-34 4.31710058e-01] [3.36210102e-01 0.00000000e+00 5.68289942e-01] [1.63789898e-01 5.00000000e-01 4.31710058e-01] [8.36210102e-01 5.00000000e-01 5.68289942e-01] [9.93000429e-01 7.40736232e-34 7.43491225e-01] [6.99957082e-03 3.05905311e-34 2.56508775e-01] [4.93000429e-01 5.00000000e-01 7.43491225e-01] [5.06999571e-01 5.00000000e-01 2.56508775e-01] [1.68823866e-01 8.22779802e-34 5.47478859e-01] [8.31176134e-01 1.48147246e-33 4.52521141e-01] [6.68823866e-01 5.00000000e-01 5.47478859e-01] [3.31176134e-01 5.00000000e-01 4.52521141e-01] [1.68517305e-01 7.88350804e-34 4.00383192e-02] [8.31482695e-01 0.00000000e+00 9.59961681e-01] [6.68517305e-01 5.00000000e-01 4.00383192e-02] [3.31482695e-01 5.00000000e-01 9.59961681e-01] [4.15868599e-01 2.45438049e-01 7.93182371e-01] [5.84131401e-01 2.45438049e-01 2.06817629e-01] [9.15868599e-01 7.45438049e-01 7.93182371e-01] [8.41314009e-02 7.45438049e-01 2.06817629e-01] [5.84131401e-01 7.54561951e-01 2.06817629e-01] [4.15868599e-01 7.54561951e-01 7.93182371e-01] [8.41314009e-02 2.54561951e-01 2.06817629e-01] [9.15868599e-01 2.54561951e-01 7.93182371e-01] [9.15140442e-01 7.48016007e-01 2.87399409e-01] [8.48595584e-02 7.48016007e-01 7.12600591e-01] [4.15140442e-01 2.48016007e-01 2.87399409e-01] [5.84859558e-01 2.48016007e-01 7.12600591e-01] [8.48595584e-02 2.51983993e-01 7.12600591e-01] [9.15140442e-01 2.51983993e-01 2.87399409e-01] [5.84859558e-01 7.51983993e-01 7.12600591e-01] [4.15140442e-01 7.51983993e-01 2.87399409e-01]] cellpar = Cell([[19.40270125632128, -8.871582559168762e-18, -0.10109471008963529], [-2.3729995625313814e-18, 5.1350419691555205, -4.073227149626538e-20], [-15.276496635397773, 6.858593312480616e-18, 7.952221845939613]]) forces = [[ 4.46357725e-10 -2.22862102e-28 1.16735329e-09] [-4.46357725e-10 2.22862102e-28 -1.16735329e-09] [ 4.46357725e-10 -2.22862102e-28 1.16735329e-09] [-4.46357725e-10 2.22862102e-28 -1.16735329e-09] [-8.12339379e-10 3.89273017e-28 -1.10759249e-09] [ 8.12339379e-10 -3.89273017e-28 1.10759249e-09] [-8.12339379e-10 3.89273017e-28 -1.10759249e-09] [ 8.12339379e-10 -3.89273017e-28 1.10759249e-09] [ 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] [-2.67352689e-10 1.18412602e-28 2.40054803e-10] [ 2.67352689e-10 -1.18412602e-28 -2.40054803e-10] [-2.67352689e-10 1.18412602e-28 2.40054803e-10] [ 2.67352689e-10 -1.18412602e-28 -2.40054803e-10] [ 7.11240866e-11 -3.03376815e-29 -1.36374031e-10] [-7.11240866e-11 3.03376815e-29 1.36374031e-10] [ 7.11240866e-11 -3.03376815e-29 -1.36374031e-10] [-7.11240866e-11 3.03376815e-29 1.36374031e-10] [-3.06311665e-09 1.39779965e-27 1.88101119e-10] [ 3.06311665e-09 -1.39779965e-27 -1.88101119e-10] [-3.06311665e-09 1.39779965e-27 1.88101119e-10] [ 3.06311665e-09 -1.39780756e-27 -1.88101119e-10] [-8.98863451e-10 4.32000918e-28 -1.30442184e-09] [ 8.98863451e-10 -4.32000918e-28 1.30442184e-09] [-8.98863451e-10 4.32008830e-28 -1.30442184e-09] [ 8.98863451e-10 -4.32000918e-28 1.30442184e-09] [-2.40854287e-09 1.13536066e-27 -2.11171597e-09] [ 2.40854287e-09 -1.13536066e-27 2.11171597e-09] [-2.40854287e-09 1.13536066e-27 -2.11171597e-09] [ 2.40854287e-09 -1.13536066e-27 2.11171597e-09] [ 1.34100816e-09 3.38101728e-09 2.17185799e-09] [-1.34100816e-09 3.38101728e-09 -2.17185799e-09] [ 1.34100816e-09 3.38101728e-09 2.17185799e-09] [-1.34100816e-09 3.38101728e-09 -2.17185799e-09] [-1.34100816e-09 -3.38101728e-09 -2.17185799e-09] [ 1.34100816e-09 -3.38101728e-09 2.17185799e-09] [-1.34100816e-09 -3.38101728e-09 -2.17185799e-09] [ 1.34100816e-09 -3.38101728e-09 2.17185799e-09] [-4.41791194e-10 -1.08515171e-09 7.54386414e-10] [ 4.41791194e-10 -1.08515171e-09 -7.54386414e-10] [-4.41791194e-10 -1.08515171e-09 7.54386414e-10] [ 4.41791194e-10 -1.08515171e-09 -7.54386414e-10] [ 4.41791194e-10 1.08515171e-09 -7.54386414e-10] [-4.41791194e-10 1.08515171e-09 7.54386414e-10] [ 4.41791194e-10 1.08515171e-09 -7.54386414e-10] [-4.41791194e-10 1.08515171e-09 7.54386414e-10]] stress = [ 1.33436197e-11 2.55580152e-11 -1.10935887e-11 -5.68042530e-27 -1.14526356e-11 6.12474905e-30] energy per atom = -1.0562085929853968 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0