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 16:29:20 -438.080471 6.6487 BFGS: 1 16:29:21 -439.251435 6.6557 BFGS: 2 16:29:21 -440.375992 6.6585 BFGS: 3 16:29:21 -441.473321 6.6604 BFGS: 4 16:29:21 -442.552707 6.6590 BFGS: 5 16:29:21 -443.619068 6.6563 BFGS: 6 16:29:21 -444.675546 6.6526 BFGS: 7 16:29:22 -445.724194 6.6480 BFGS: 8 16:29:22 -446.766422 6.6426 BFGS: 9 16:29:22 -447.803236 6.6365 BFGS: 10 16:29:22 -448.835375 6.6298 BFGS: 11 16:29:22 -449.863398 6.6225 BFGS: 12 16:29:22 -450.887732 6.6146 BFGS: 13 16:29:22 -451.908713 6.6063 BFGS: 14 16:29:22 -452.926601 6.5974 BFGS: 15 16:29:22 -453.941605 6.5880 BFGS: 16 16:29:22 -454.953890 6.5782 BFGS: 17 16:29:22 -455.963588 6.5678 BFGS: 18 16:29:23 -456.970872 6.5580 BFGS: 19 16:29:23 -457.975837 6.5467 BFGS: 20 16:29:23 -458.978554 6.5360 BFGS: 21 16:29:23 -459.979273 6.5253 BFGS: 22 16:29:23 -460.977735 6.5127 BFGS: 23 16:29:23 -461.973947 6.4996 BFGS: 24 16:29:23 -462.968005 6.4870 BFGS: 25 16:29:23 -463.959889 6.4731 BFGS: 26 16:29:23 -464.949516 6.4586 BFGS: 27 16:29:23 -465.937038 6.4452 BFGS: 28 16:29:23 -466.922519 6.4299 BFGS: 29 16:29:23 -467.905650 6.4140 BFGS: 30 16:29:24 -468.886389 6.3977 BFGS: 31 16:29:24 -469.864690 6.3809 BFGS: 32 16:29:24 -470.840502 6.3635 BFGS: 33 16:29:24 -471.814143 6.3496 BFGS: 34 16:29:24 -472.785292 6.3321 BFGS: 35 16:29:24 -473.753874 6.3133 BFGS: 36 16:29:24 -474.719710 6.2939 BFGS: 37 16:29:25 -475.682814 6.2748 BFGS: 38 16:29:25 -476.643121 6.2553 BFGS: 39 16:29:25 -477.600596 6.2352 BFGS: 40 16:29:25 -478.555167 6.2135 BFGS: 41 16:29:25 -479.506699 6.1929 BFGS: 42 16:29:25 -480.454949 6.1701 BFGS: 43 16:29:25 -481.399907 6.1476 BFGS: 44 16:29:25 -482.341513 6.1236 BFGS: 45 16:29:26 -483.279612 6.1005 BFGS: 46 16:29:26 -484.214301 6.0753 BFGS: 47 16:29:26 -485.145220 6.0494 BFGS: 48 16:29:26 -486.072421 6.0248 BFGS: 49 16:29:26 -486.995694 5.9976 BFGS: 50 16:29:26 -487.914848 5.9698 BFGS: 51 16:29:26 -488.829833 5.9427 BFGS: 52 16:29:26 -489.740552 5.9150 BFGS: 53 16:29:26 -490.647037 5.8860 BFGS: 54 16:29:26 -491.549037 5.8553 BFGS: 55 16:29:26 -492.446301 5.8239 BFGS: 56 16:29:26 -493.338699 5.7917 BFGS: 57 16:29:26 -494.226099 5.7588 BFGS: 58 16:29:26 -495.108367 5.7252 BFGS: 59 16:29:26 -495.985420 5.6923 BFGS: 60 16:29:26 -496.857291 5.6570 BFGS: 61 16:29:26 -497.723616 5.6210 BFGS: 62 16:29:27 -498.584389 5.5860 BFGS: 63 16:29:27 -499.439652 5.5484 BFGS: 64 16:29:27 -500.288938 5.5099 BFGS: 65 16:29:27 -501.132108 5.4705 BFGS: 66 16:29:27 -501.969019 5.4303 BFGS: 67 16:29:27 -502.799587 5.3901 BFGS: 68 16:29:27 -503.623726 5.3481 BFGS: 69 16:29:27 -504.441212 5.3062 BFGS: 70 16:29:27 -505.251882 5.2623 BFGS: 71 16:29:27 -506.055570 5.2176 BFGS: 72 16:29:27 -506.852130 5.1718 BFGS: 73 16:29:27 -507.641410 5.1252 BFGS: 74 16:29:27 -508.423260 5.0775 BFGS: 75 16:29:27 -509.197527 5.0289 BFGS: 76 16:29:27 -509.964058 4.9793 BFGS: 77 16:29:28 -510.722698 4.9286 BFGS: 78 16:29:28 -511.473292 4.8769 BFGS: 79 16:29:28 -512.215728 4.8247 BFGS: 80 16:29:28 -512.949937 4.7725 BFGS: 81 16:29:28 -513.675803 4.7177 BFGS: 82 16:29:28 -514.392983 4.6618 BFGS: 83 16:29:28 -515.101316 4.6048 BFGS: 84 16:29:28 -515.800636 4.5468 BFGS: 85 16:29:28 -516.490779 4.4875 BFGS: 86 16:29:28 -517.171576 4.4272 BFGS: 87 16:29:28 -517.842893 4.3667 BFGS: 88 16:29:28 -518.504803 4.3055 BFGS: 89 16:29:28 -519.156910 4.2417 BFGS: 90 16:29:28 -519.798984 4.1767 BFGS: 91 16:29:28 -520.430930 4.1114 BFGS: 92 16:29:28 -521.052532 4.0440 BFGS: 93 16:29:28 -521.663566 3.9752 BFGS: 94 16:29:29 -522.264007 3.9068 BFGS: 95 16:29:29 -522.853621 3.8375 BFGS: 96 16:29:29 -523.432245 3.7650 BFGS: 97 16:29:29 -523.999573 3.6912 BFGS: 98 16:29:29 -524.555421 3.6170 BFGS: 99 16:29:29 -525.099744 3.5405 BFGS: 100 16:29:29 -525.632183 3.4627 BFGS: 101 16:29:30 -526.152539 3.3835 BFGS: 102 16:29:30 -526.660609 3.3029 BFGS: 103 16:29:30 -527.156185 3.2209 BFGS: 104 16:29:30 -527.639154 3.1385 BFGS: 105 16:29:31 -528.109369 3.0546 BFGS: 106 16:29:31 -528.566499 2.9683 BFGS: 107 16:29:31 -529.010294 2.8806 BFGS: 108 16:29:31 -529.440588 2.7923 BFGS: 109 16:29:32 -529.857178 2.7015 BFGS: 110 16:29:32 -530.259774 2.6092 BFGS: 111 16:29:32 -530.648166 2.5163 BFGS: 112 16:29:32 -531.022215 2.4209 BFGS: 113 16:29:32 -531.381577 2.3238 BFGS: 114 16:29:32 -531.726209 2.2268 BFGS: 115 16:29:33 -532.055806 2.1275 BFGS: 116 16:29:33 -532.370081 2.0256 BFGS: 117 16:29:33 -532.668717 1.9221 BFGS: 118 16:29:33 -532.951465 1.8168 BFGS: 119 16:29:34 -533.218073 1.7098 BFGS: 120 16:29:34 -533.468348 1.6021 BFGS: 121 16:29:34 -533.702050 1.4916 BFGS: 122 16:29:34 -533.919112 1.3814 BFGS: 123 16:29:35 -534.119038 1.2673 BFGS: 124 16:29:35 -534.301797 1.1540 BFGS: 125 16:29:35 -534.467010 1.0363 BFGS: 126 16:29:35 -534.614247 0.9168 BFGS: 127 16:29:35 -534.743479 0.7979 BFGS: 128 16:29:36 -534.854339 0.6745 BFGS: 129 16:29:36 -534.946398 0.5491 BFGS: 130 16:29:36 -535.019553 0.4244 BFGS: 131 16:29:36 -535.073546 0.2951 BFGS: 132 16:29:36 -535.108008 0.1647 BFGS: 133 16:29:37 -535.122594 0.0338 BFGS: 134 16:29:37 -535.123207 0.0113 BFGS: 135 16:29:37 -535.123229 0.0100 BFGS: 136 16:29:37 -535.123310 0.0010 BFGS: 137 16:29:37 -535.123311 0.0008 BFGS: 138 16:29:38 -535.123311 0.0003 BFGS: 139 16:29:38 -535.123311 0.0002 BFGS: 140 16:29:38 -535.123311 0.0000 BFGS: 141 16:29:38 -535.123311 0.0000 BFGS: 142 16:29:39 -535.123311 0.0000 BFGS: 143 16:29:39 -535.123311 0.0000 BFGS: 144 16:29:39 -535.123311 0.0000 BFGS: 145 16:29:40 -535.123311 0.0000 BFGS: 146 16:29:40 -535.123311 0.0000 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