element(s): ['Na', 'Sn'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0611', '0.20938699', '0.15437781', '0.96202731', '0.12325268'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Sn'] representative atom coordinates = [[0.375 0. 0.25 ] [0.65437781 0.46202731 0.62325268] [0.20938699 0.20938699 0.20938699]] spacegroup = 220 cell = [[13.0611, 0, 0], [0, 13.0611, 0], [0, 0, 13.0611]] ========================================= Step Time Energy fmax BFGS: 0 14:28:18 -438.080471 6.648664 BFGS: 1 14:28:20 -439.251435 6.655663 BFGS: 2 14:28:20 -440.375992 6.658544 BFGS: 3 14:28:22 -441.473321 6.660371 BFGS: 4 14:28:23 -442.552707 6.659010 BFGS: 5 14:28:24 -443.619068 6.656329 BFGS: 6 14:28:25 -444.675546 6.652591 BFGS: 7 14:28:26 -445.724194 6.647966 BFGS: 8 14:28:27 -446.766422 6.642570 BFGS: 9 14:28:28 -447.803236 6.636486 BFGS: 10 14:28:30 -448.835375 6.629772 BFGS: 11 14:28:31 -449.863398 6.622474 BFGS: 12 14:28:32 -450.887732 6.614626 BFGS: 13 14:28:33 -451.908713 6.606252 BFGS: 14 14:28:34 -452.926601 6.597372 BFGS: 15 14:28:35 -453.941605 6.588001 BFGS: 16 14:28:37 -454.953890 6.578151 BFGS: 17 14:28:38 -455.963588 6.567830 BFGS: 18 14:28:39 -456.970872 6.557965 BFGS: 19 14:28:41 -457.975837 6.546727 BFGS: 20 14:28:42 -458.978554 6.535955 BFGS: 21 14:28:43 -459.979273 6.525294 BFGS: 22 14:28:44 -460.977735 6.512693 BFGS: 23 14:28:45 -461.973947 6.499633 BFGS: 24 14:28:46 -462.968005 6.487038 BFGS: 25 14:28:47 -463.959889 6.473066 BFGS: 26 14:28:49 -464.949516 6.458627 BFGS: 27 14:28:50 -465.937038 6.445205 BFGS: 28 14:28:51 -466.922519 6.429851 BFGS: 29 14:28:52 -467.905650 6.414012 BFGS: 30 14:28:53 -468.886389 6.397683 BFGS: 31 14:28:54 -469.864690 6.380856 BFGS: 32 14:28:55 -470.840502 6.363525 BFGS: 33 14:28:57 -471.814143 6.349580 BFGS: 34 14:28:58 -472.785292 6.332141 BFGS: 35 14:28:59 -473.753874 6.313266 BFGS: 36 14:29:00 -474.719710 6.293856 BFGS: 37 14:29:01 -475.682814 6.274836 BFGS: 38 14:29:02 -476.643121 6.255269 BFGS: 39 14:29:04 -477.600596 6.235154 BFGS: 40 14:29:05 -478.555167 6.213548 BFGS: 41 14:29:06 -479.506699 6.192864 BFGS: 42 14:29:07 -480.454949 6.170078 BFGS: 43 14:29:08 -481.399907 6.147629 BFGS: 44 14:29:09 -482.341513 6.123642 BFGS: 45 14:29:11 -483.279612 6.100538 BFGS: 46 14:29:12 -484.214301 6.075310 BFGS: 47 14:29:13 -485.145220 6.049440 BFGS: 48 14:29:14 -486.072421 6.024797 BFGS: 49 14:29:15 -486.995694 5.997613 BFGS: 50 14:29:16 -487.914848 5.969753 BFGS: 51 14:29:18 -488.829833 5.942718 BFGS: 52 14:29:19 -489.740552 5.914971 BFGS: 53 14:29:20 -490.647037 5.885950 BFGS: 54 14:29:21 -491.549037 5.855286 BFGS: 55 14:29:23 -492.446301 5.823889 BFGS: 56 14:29:24 -493.338699 5.791748 BFGS: 57 14:29:25 -494.226099 5.758849 BFGS: 58 14:29:26 -495.108367 5.725182 BFGS: 59 14:29:28 -495.985420 5.692253 BFGS: 60 14:29:29 -496.857291 5.657024 BFGS: 61 14:29:30 -497.723616 5.620987 BFGS: 62 14:29:31 -498.584389 5.586029 BFGS: 63 14:29:33 -499.439652 5.548378 BFGS: 64 14:29:34 -500.288938 5.509881 BFGS: 65 14:29:35 -501.132108 5.470525 BFGS: 66 14:29:36 -501.969019 5.430298 BFGS: 67 14:29:38 -502.799587 5.390139 BFGS: 68 14:29:39 -503.623726 5.348140 BFGS: 69 14:29:40 -504.441212 5.306186 BFGS: 70 14:29:42 -505.251882 5.262342 BFGS: 71 14:29:43 -506.055570 5.217568 BFGS: 72 14:29:44 -506.852130 5.171848 BFGS: 73 14:29:46 -507.641410 5.125170 BFGS: 74 14:29:47 -508.423260 5.077521 BFGS: 75 14:29:48 -509.197527 5.028888 BFGS: 76 14:29:49 -509.964058 4.979256 BFGS: 77 14:29:50 -510.722698 4.928614 BFGS: 78 14:29:52 -511.473292 4.876946 BFGS: 79 14:29:53 -512.215728 4.824721 BFGS: 80 14:29:54 -512.949937 4.772507 BFGS: 81 14:29:55 -513.675803 4.717705 BFGS: 82 14:29:57 -514.392983 4.661821 BFGS: 83 14:29:58 -515.101316 4.604843 BFGS: 84 14:29:59 -515.800636 4.546755 BFGS: 85 14:30:01 -516.490779 4.487544 BFGS: 86 14:30:02 -517.171576 4.427196 BFGS: 87 14:30:03 -517.842893 4.366661 BFGS: 88 14:30:05 -518.504803 4.305547 BFGS: 89 14:30:06 -519.156910 4.241721 BFGS: 90 14:30:07 -519.798984 4.176696 BFGS: 91 14:30:08 -520.430930 4.111426 BFGS: 92 14:30:09 -521.052532 4.043957 BFGS: 93 14:30:10 -521.663566 3.975246 BFGS: 94 14:30:12 -522.264007 3.906838 BFGS: 95 14:30:13 -522.853621 3.837528 BFGS: 96 14:30:14 -523.432245 3.764991 BFGS: 97 14:30:15 -523.999573 3.691155 BFGS: 98 14:30:17 -524.555421 3.616972 BFGS: 99 14:30:18 -525.099744 3.540496 BFGS: 100 14:30:19 -525.632183 3.462668 BFGS: 101 14:30:20 -526.152539 3.383471 BFGS: 102 14:30:22 -526.660609 3.302889 BFGS: 103 14:30:23 -527.156185 3.220903 BFGS: 104 14:30:24 -527.639154 3.138473 BFGS: 105 14:30:26 -528.109369 3.054614 BFGS: 106 14:30:27 -528.566499 2.968321 BFGS: 107 14:30:28 -529.010294 2.880553 BFGS: 108 14:30:29 -529.440588 2.792270 BFGS: 109 14:30:31 -529.857178 2.701488 BFGS: 110 14:30:32 -530.259774 2.609177 BFGS: 111 14:30:33 -530.648166 2.516298 BFGS: 112 14:30:34 -531.022215 2.420868 BFGS: 113 14:30:36 -531.381577 2.323847 BFGS: 114 14:30:37 -531.726209 2.226800 BFGS: 115 14:30:38 -532.055806 2.127531 BFGS: 116 14:30:39 -532.370081 2.025632 BFGS: 117 14:30:40 -532.668717 1.922063 BFGS: 118 14:30:42 -532.951465 1.816802 BFGS: 119 14:30:43 -533.218073 1.709826 BFGS: 120 14:30:44 -533.468348 1.602103 BFGS: 121 14:30:46 -533.702050 1.491629 BFGS: 122 14:30:47 -533.919112 1.381359 BFGS: 123 14:30:48 -534.119038 1.267313 BFGS: 124 14:30:49 -534.301797 1.154025 BFGS: 125 14:30:51 -534.467010 1.036330 BFGS: 126 14:30:52 -534.614247 0.916756 BFGS: 127 14:30:53 -534.743479 0.797869 BFGS: 128 14:30:55 -534.854339 0.674480 BFGS: 129 14:30:56 -534.946398 0.549140 BFGS: 130 14:30:57 -535.019553 0.424386 BFGS: 131 14:30:59 -535.073546 0.295064 BFGS: 132 14:31:00 -535.108008 0.164689 BFGS: 133 14:31:01 -535.122594 0.033789 BFGS: 134 14:31:02 -535.123207 0.011256 BFGS: 135 14:31:04 -535.123229 0.010032 BFGS: 136 14:31:05 -535.123310 0.000954 BFGS: 137 14:31:06 -535.123311 0.000835 BFGS: 138 14:31:07 -535.123311 0.000298 BFGS: 139 14:31:08 -535.123311 0.000209 BFGS: 140 14:31:09 -535.123311 0.000037 BFGS: 141 14:31:10 -535.123311 0.000016 BFGS: 142 14:31:11 -535.123311 0.000003 BFGS: 143 14:31:13 -535.123311 0.000001 BFGS: 144 14:31:14 -535.123311 0.000000 BFGS: 145 14:31:15 -535.123311 0.000000 BFGS: 146 14:31:16 -535.123311 0.000000 Minimization converged after 146 steps. Maximum force component: 5.486534370002333e-09 eV/Angstrom Maximum stress component: 1.4671925449372362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 1.44491345e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.62269923e-32] [7.50000000e-01 1.25000000e-01 2.67486775e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [3.45405247e-32 2.50000000e-01 3.75000000e-01] [3.17302359e-32 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [6.60835547e-01 4.59519766e-01 6.13023225e-01] [8.39164453e-01 5.40480234e-01 1.13023225e-01] [3.39164453e-01 9.59519766e-01 8.86976775e-01] [1.60835547e-01 4.04802341e-02 3.86976775e-01] [6.13023225e-01 6.60835547e-01 4.59519766e-01] [1.13023225e-01 8.39164453e-01 5.40480234e-01] [8.86976775e-01 3.39164453e-01 9.59519766e-01] [3.86976775e-01 1.60835547e-01 4.04802341e-02] [4.59519766e-01 6.13023225e-01 6.60835547e-01] [5.40480234e-01 1.13023225e-01 8.39164453e-01] [9.59519766e-01 8.86976775e-01 3.39164453e-01] [4.04802341e-02 3.86976775e-01 1.60835547e-01] [7.09519766e-01 9.10835547e-01 8.63023225e-01] [7.90480234e-01 8.91644529e-02 3.63023225e-01] [2.09519766e-01 5.89164453e-01 1.36976775e-01] [2.90480234e-01 4.10835547e-01 6.36976775e-01] [9.10835547e-01 8.63023225e-01 7.09519766e-01] [8.91644529e-02 3.63023225e-01 7.90480234e-01] [5.89164453e-01 1.36976775e-01 2.09519766e-01] [4.10835547e-01 6.36976775e-01 2.90480234e-01] [8.63023225e-01 7.09519766e-01 9.10835547e-01] [3.63023225e-01 7.90480234e-01 8.91644529e-02] [1.36976775e-01 2.09519766e-01 5.89164453e-01] [6.36976775e-01 2.90480234e-01 4.10835547e-01] [1.60835547e-01 9.59519766e-01 1.13023225e-01] [3.39164453e-01 4.04802341e-02 6.13023225e-01] [8.39164453e-01 4.59519766e-01 3.86976775e-01] [6.60835547e-01 5.40480234e-01 8.86976775e-01] [1.13023225e-01 1.60835547e-01 9.59519766e-01] [6.13023225e-01 3.39164453e-01 4.04802341e-02] [3.86976775e-01 8.39164453e-01 4.59519766e-01] [8.86976775e-01 6.60835547e-01 5.40480234e-01] [9.59519766e-01 1.13023225e-01 1.60835547e-01] [4.04802341e-02 6.13023225e-01 3.39164453e-01] [4.59519766e-01 3.86976775e-01 8.39164453e-01] [5.40480234e-01 8.86976775e-01 6.60835547e-01] [2.09519766e-01 4.10835547e-01 3.63023225e-01] [2.90480234e-01 5.89164453e-01 8.63023225e-01] [7.09519766e-01 8.91644529e-02 6.36976775e-01] [7.90480234e-01 9.10835547e-01 1.36976775e-01] [4.10835547e-01 3.63023225e-01 2.09519766e-01] [5.89164453e-01 8.63023225e-01 2.90480234e-01] [8.91644529e-02 6.36976775e-01 7.09519766e-01] [9.10835547e-01 1.36976775e-01 7.90480234e-01] [3.63023225e-01 2.09519766e-01 4.10835547e-01] [8.63023225e-01 2.90480234e-01 5.89164453e-01] [6.36976775e-01 7.09519766e-01 8.91644529e-02] [1.36976775e-01 7.90480234e-01 9.10835547e-01] [2.03422959e-01 2.03422959e-01 2.03422959e-01] [2.96577041e-01 7.96577041e-01 7.03422959e-01] [7.96577041e-01 7.03422959e-01 2.96577041e-01] [7.03422959e-01 2.96577041e-01 7.96577041e-01] [4.53422959e-01 4.53422959e-01 4.53422959e-01] [4.65770406e-02 5.46577041e-01 9.53422959e-01] [9.53422959e-01 4.65770406e-02 5.46577041e-01] [5.46577041e-01 9.53422959e-01 4.65770406e-02] [7.03422959e-01 7.03422959e-01 7.03422959e-01] [7.96577041e-01 2.96577041e-01 2.03422959e-01] [2.96577041e-01 2.03422959e-01 7.96577041e-01] [2.03422959e-01 7.96577041e-01 2.96577041e-01] [9.53422959e-01 9.53422959e-01 9.53422959e-01] [5.46577041e-01 4.65770406e-02 4.53422959e-01] [4.53422959e-01 5.46577041e-01 4.65770406e-02] [4.65770406e-02 4.53422959e-01 5.46577041e-01]] cellpar = Cell([[11.916155703733832, 4.537782075043011e-33, 3.0458087860870494e-33], [3.7530528679045517e-32, 11.916155703733832, 3.786590618014451e-18], [-3.1225504927283656e-33, 3.786590618014616e-18, 11.916155703733832]]) forces = [[-5.48344380e-30 -2.74172190e-30 -9.05747414e-31] [ 2.35004734e-30 3.91674557e-30 -3.13339646e-30] [ 2.35004734e-30 3.36595323e-30 1.06959721e-48] [-3.91674557e-30 -1.89717364e-30 2.35004734e-30] [ 3.91674557e-30 -4.70009469e-30 3.91674557e-31] [-1.95837279e-30 -1.56669823e-30 3.52507102e-30] [-7.83349115e-31 2.74172190e-30 2.91307952e-30] [-7.83349115e-31 -3.13339646e-30 -1.78701517e-30] [-2.05629143e-30 2.35004734e-30 1.17502367e-29] [ 3.86778625e-30 -3.52507102e-30 -7.05014203e-30] [-3.91674557e-31 -4.35617773e-49 -1.37086095e-30] [-1.95837279e-30 2.20316938e-30 4.70009469e-30] [ 7.69058248e-10 -5.48653437e-09 -3.71202345e-09] [-7.69058248e-10 5.48653437e-09 -3.71202345e-09] [-7.69058248e-10 -5.48653437e-09 3.71202345e-09] [ 7.69058248e-10 5.48653437e-09 3.71202345e-09] [-3.71202345e-09 7.69058248e-10 -5.48653437e-09] [-3.71202345e-09 -7.69058248e-10 5.48653437e-09] [ 3.71202345e-09 -7.69058248e-10 -5.48653437e-09] [ 3.71202345e-09 7.69058248e-10 5.48653437e-09] [-5.48653437e-09 -3.71202345e-09 7.69058248e-10] [ 5.48653437e-09 -3.71202345e-09 -7.69058248e-10] [-5.48653437e-09 3.71202345e-09 -7.69058248e-10] [ 5.48653437e-09 3.71202345e-09 7.69058248e-10] [-5.48653437e-09 7.69058248e-10 -3.71202345e-09] [ 5.48653437e-09 -7.69058248e-10 -3.71202345e-09] [-5.48653437e-09 -7.69058248e-10 3.71202345e-09] [ 5.48653437e-09 7.69058248e-10 3.71202345e-09] [ 7.69058248e-10 -3.71202345e-09 -5.48653437e-09] [-7.69058248e-10 -3.71202345e-09 5.48653437e-09] [-7.69058248e-10 3.71202345e-09 -5.48653437e-09] [ 7.69058248e-10 3.71202345e-09 5.48653437e-09] [-3.71202345e-09 -5.48653437e-09 7.69058248e-10] [-3.71202345e-09 5.48653437e-09 -7.69058248e-10] [ 3.71202345e-09 -5.48653437e-09 -7.69058248e-10] [ 3.71202345e-09 5.48653437e-09 7.69058248e-10] [ 7.69058248e-10 -5.48653437e-09 -3.71202345e-09] [-7.69058248e-10 5.48653437e-09 -3.71202345e-09] [-7.69058248e-10 -5.48653437e-09 3.71202345e-09] [ 7.69058248e-10 5.48653437e-09 3.71202345e-09] [-3.71202345e-09 7.69058248e-10 -5.48653437e-09] [-3.71202345e-09 -7.69058248e-10 5.48653437e-09] [ 3.71202345e-09 -7.69058248e-10 -5.48653437e-09] [ 3.71202345e-09 7.69058248e-10 5.48653437e-09] [-5.48653437e-09 -3.71202345e-09 7.69058248e-10] [ 5.48653437e-09 -3.71202345e-09 -7.69058248e-10] [-5.48653437e-09 3.71202345e-09 -7.69058248e-10] [ 5.48653437e-09 3.71202345e-09 7.69058248e-10] [-5.48653437e-09 7.69058248e-10 -3.71202345e-09] [ 5.48653437e-09 -7.69058248e-10 -3.71202345e-09] [-5.48653437e-09 -7.69058248e-10 3.71202345e-09] [ 5.48653437e-09 7.69058248e-10 3.71202345e-09] [ 7.69058248e-10 -3.71202345e-09 -5.48653437e-09] [-7.69058248e-10 -3.71202345e-09 5.48653437e-09] [-7.69058248e-10 3.71202345e-09 -5.48653437e-09] [ 7.69058248e-10 3.71202345e-09 5.48653437e-09] [-3.71202345e-09 -5.48653437e-09 7.69058248e-10] [-3.71202345e-09 5.48653437e-09 -7.69058248e-10] [ 3.71202345e-09 -5.48653437e-09 -7.69058248e-10] [ 3.71202345e-09 5.48653437e-09 7.69058248e-10] [ 1.41756988e-10 1.41756988e-10 1.41756988e-10] [-1.41756988e-10 -1.41756988e-10 1.41756988e-10] [-1.41756988e-10 1.41756988e-10 -1.41756988e-10] [ 1.41756988e-10 -1.41756988e-10 -1.41756988e-10] [ 1.41756988e-10 1.41756988e-10 1.41756988e-10] [-1.41756988e-10 -1.41756988e-10 1.41756988e-10] [ 1.41756988e-10 -1.41756988e-10 -1.41756988e-10] [-1.41756988e-10 1.41756988e-10 -1.41756988e-10] [ 1.41756988e-10 1.41756988e-10 1.41756988e-10] [-1.41756988e-10 -1.41756988e-10 1.41756988e-10] [-1.41756988e-10 1.41756988e-10 -1.41756988e-10] [ 1.41756988e-10 -1.41756988e-10 -1.41756988e-10] [ 1.41756988e-10 1.41756988e-10 1.41756988e-10] [-1.41756988e-10 -1.41756988e-10 1.41756988e-10] [ 1.41756988e-10 -1.41756988e-10 -1.41756988e-10] [-1.41756988e-10 1.41756988e-10 -1.41756988e-10]] stress = [-1.46719254e-11 -1.46719254e-11 -1.46719254e-11 1.06807267e-30 -9.25927205e-34 1.03485954e-52] energy per atom = -7.041096199991207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0