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 13:47:23 -438.080471 6.6487 BFGS: 1 13:47:23 -439.251435 6.6557 BFGS: 2 13:47:23 -440.375992 6.6585 BFGS: 3 13:47:24 -441.473321 6.6604 BFGS: 4 13:47:24 -442.552707 6.6590 BFGS: 5 13:47:24 -443.619068 6.6563 BFGS: 6 13:47:24 -444.675546 6.6526 BFGS: 7 13:47:24 -445.724194 6.6480 BFGS: 8 13:47:24 -446.766422 6.6426 BFGS: 9 13:47:24 -447.803236 6.6365 BFGS: 10 13:47:24 -448.835375 6.6298 BFGS: 11 13:47:24 -449.863398 6.6225 BFGS: 12 13:47:24 -450.887732 6.6146 BFGS: 13 13:47:24 -451.908713 6.6063 BFGS: 14 13:47:25 -452.926601 6.5974 BFGS: 15 13:47:25 -453.941605 6.5880 BFGS: 16 13:47:25 -454.953890 6.5782 BFGS: 17 13:47:25 -455.963588 6.5678 BFGS: 18 13:47:25 -456.970872 6.5580 BFGS: 19 13:47:26 -457.975837 6.5467 BFGS: 20 13:47:26 -458.978554 6.5360 BFGS: 21 13:47:26 -459.979273 6.5253 BFGS: 22 13:47:27 -460.977735 6.5127 BFGS: 23 13:47:27 -461.973947 6.4996 BFGS: 24 13:47:27 -462.968005 6.4870 BFGS: 25 13:47:28 -463.959889 6.4731 BFGS: 26 13:47:29 -464.949516 6.4586 BFGS: 27 13:47:29 -465.937038 6.4452 BFGS: 28 13:47:29 -466.922519 6.4299 BFGS: 29 13:47:29 -467.905650 6.4140 BFGS: 30 13:47:30 -468.886389 6.3977 BFGS: 31 13:47:30 -469.864690 6.3809 BFGS: 32 13:47:30 -470.840502 6.3635 BFGS: 33 13:47:31 -471.814143 6.3496 BFGS: 34 13:47:31 -472.785292 6.3321 BFGS: 35 13:47:31 -473.753874 6.3133 BFGS: 36 13:47:31 -474.719710 6.2939 BFGS: 37 13:47:32 -475.682814 6.2748 BFGS: 38 13:47:32 -476.643121 6.2553 BFGS: 39 13:47:32 -477.600596 6.2352 BFGS: 40 13:47:33 -478.555167 6.2135 BFGS: 41 13:47:33 -479.506699 6.1929 BFGS: 42 13:47:33 -480.454949 6.1701 BFGS: 43 13:47:34 -481.399907 6.1476 BFGS: 44 13:47:34 -482.341513 6.1236 BFGS: 45 13:47:35 -483.279612 6.1005 BFGS: 46 13:47:35 -484.214301 6.0753 BFGS: 47 13:47:36 -485.145220 6.0494 BFGS: 48 13:47:37 -486.072421 6.0248 BFGS: 49 13:47:37 -486.995694 5.9976 BFGS: 50 13:47:38 -487.914848 5.9698 BFGS: 51 13:47:39 -488.829833 5.9427 BFGS: 52 13:47:39 -489.740552 5.9150 BFGS: 53 13:47:39 -490.647037 5.8860 BFGS: 54 13:47:40 -491.549037 5.8553 BFGS: 55 13:47:40 -492.446301 5.8239 BFGS: 56 13:47:40 -493.338699 5.7917 BFGS: 57 13:47:40 -494.226099 5.7588 BFGS: 58 13:47:41 -495.108367 5.7252 BFGS: 59 13:47:42 -495.985420 5.6923 BFGS: 60 13:47:43 -496.857291 5.6570 BFGS: 61 13:47:43 -497.723616 5.6210 BFGS: 62 13:47:44 -498.584389 5.5860 BFGS: 63 13:47:44 -499.439652 5.5484 BFGS: 64 13:47:45 -500.288938 5.5099 BFGS: 65 13:47:45 -501.132108 5.4705 BFGS: 66 13:47:46 -501.969019 5.4303 BFGS: 67 13:47:46 -502.799587 5.3901 BFGS: 68 13:47:46 -503.623726 5.3481 BFGS: 69 13:47:46 -504.441212 5.3062 BFGS: 70 13:47:46 -505.251882 5.2623 BFGS: 71 13:47:46 -506.055570 5.2176 BFGS: 72 13:47:47 -506.852130 5.1718 BFGS: 73 13:47:47 -507.641410 5.1252 BFGS: 74 13:47:48 -508.423260 5.0775 BFGS: 75 13:47:48 -509.197527 5.0289 BFGS: 76 13:47:49 -509.964058 4.9793 BFGS: 77 13:47:49 -510.722698 4.9286 BFGS: 78 13:47:50 -511.473292 4.8769 BFGS: 79 13:47:51 -512.215728 4.8247 BFGS: 80 13:47:52 -512.949937 4.7725 BFGS: 81 13:47:52 -513.675803 4.7177 BFGS: 82 13:47:53 -514.392983 4.6618 BFGS: 83 13:47:54 -515.101316 4.6048 BFGS: 84 13:47:54 -515.800636 4.5468 BFGS: 85 13:47:54 -516.490779 4.4875 BFGS: 86 13:47:55 -517.171576 4.4272 BFGS: 87 13:47:55 -517.842893 4.3667 BFGS: 88 13:47:56 -518.504803 4.3055 BFGS: 89 13:47:57 -519.156910 4.2417 BFGS: 90 13:47:57 -519.798984 4.1767 BFGS: 91 13:47:58 -520.430930 4.1114 BFGS: 92 13:47:58 -521.052532 4.0440 BFGS: 93 13:47:59 -521.663566 3.9752 BFGS: 94 13:48:00 -522.264007 3.9068 BFGS: 95 13:48:00 -522.853621 3.8375 BFGS: 96 13:48:01 -523.432245 3.7650 BFGS: 97 13:48:02 -523.999573 3.6912 BFGS: 98 13:48:02 -524.555421 3.6170 BFGS: 99 13:48:03 -525.099744 3.5405 BFGS: 100 13:48:03 -525.632183 3.4627 BFGS: 101 13:48:04 -526.152539 3.3835 BFGS: 102 13:48:04 -526.660609 3.3029 BFGS: 103 13:48:05 -527.156185 3.2209 BFGS: 104 13:48:05 -527.639154 3.1385 BFGS: 105 13:48:05 -528.109369 3.0546 BFGS: 106 13:48:05 -528.566499 2.9683 BFGS: 107 13:48:05 -529.010294 2.8806 BFGS: 108 13:48:05 -529.440588 2.7923 BFGS: 109 13:48:06 -529.857178 2.7015 BFGS: 110 13:48:06 -530.259774 2.6092 BFGS: 111 13:48:06 -530.648166 2.5163 BFGS: 112 13:48:06 -531.022215 2.4209 BFGS: 113 13:48:06 -531.381577 2.3238 BFGS: 114 13:48:07 -531.726209 2.2268 BFGS: 115 13:48:07 -532.055806 2.1275 BFGS: 116 13:48:08 -532.370081 2.0256 BFGS: 117 13:48:08 -532.668717 1.9221 BFGS: 118 13:48:09 -532.951465 1.8168 BFGS: 119 13:48:10 -533.218073 1.7098 BFGS: 120 13:48:11 -533.468348 1.6021 BFGS: 121 13:48:11 -533.702050 1.4916 BFGS: 122 13:48:12 -533.919112 1.3814 BFGS: 123 13:48:13 -534.119038 1.2673 BFGS: 124 13:48:13 -534.301797 1.1540 BFGS: 125 13:48:14 -534.467010 1.0363 BFGS: 126 13:48:14 -534.614247 0.9168 BFGS: 127 13:48:15 -534.743479 0.7979 BFGS: 128 13:48:16 -534.854339 0.6745 BFGS: 129 13:48:16 -534.946398 0.5491 BFGS: 130 13:48:16 -535.019553 0.4244 BFGS: 131 13:48:16 -535.073546 0.2951 BFGS: 132 13:48:17 -535.108008 0.1647 BFGS: 133 13:48:17 -535.122594 0.0338 BFGS: 134 13:48:17 -535.123207 0.0113 BFGS: 135 13:48:17 -535.123229 0.0100 BFGS: 136 13:48:17 -535.123310 0.0010 BFGS: 137 13:48:17 -535.123311 0.0008 BFGS: 138 13:48:17 -535.123311 0.0003 BFGS: 139 13:48:18 -535.123311 0.0002 BFGS: 140 13:48:18 -535.123311 0.0000 BFGS: 141 13:48:18 -535.123311 0.0000 BFGS: 142 13:48:19 -535.123311 0.0000 BFGS: 143 13:48:19 -535.123311 0.0000 BFGS: 144 13:48:20 -535.123311 0.0000 BFGS: 145 13:48:21 -535.123311 0.0000 BFGS: 146 13:48:21 -535.123311 0.0000 Minimization converged after 146 steps. Maximum force component: 5.4864783476790716e-09 eV/Angstrom Maximum stress component: 1.4672042681124714e-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 = [[0.375 0. 0.25 ] [0.125 0. 0.75 ] [0.625 0.5 0.25 ] [0.875 0.5 0.75 ] [0.25 0.375 0. ] [0.75 0.125 0. ] [0.25 0.625 0.5 ] [0.75 0.875 0.5 ] [0. 0.25 0.375 ] [0. 0.75 0.125 ] [0.5 0.25 0.625 ] [0.5 0.75 0.875 ] [0.66083555 0.45951977 0.61302323] [0.83916445 0.54048023 0.11302323] [0.33916445 0.95951977 0.88697677] [0.16083555 0.04048023 0.38697677] [0.61302323 0.66083555 0.45951977] [0.11302323 0.83916445 0.54048023] [0.88697677 0.33916445 0.95951977] [0.38697677 0.16083555 0.04048023] [0.45951977 0.61302323 0.66083555] [0.54048023 0.11302323 0.83916445] [0.95951977 0.88697677 0.33916445] [0.04048023 0.38697677 0.16083555] [0.70951977 0.91083555 0.86302323] [0.79048023 0.08916445 0.36302323] [0.20951977 0.58916445 0.13697677] [0.29048023 0.41083555 0.63697677] [0.91083555 0.86302323 0.70951977] [0.08916445 0.36302323 0.79048023] [0.58916445 0.13697677 0.20951977] [0.41083555 0.63697677 0.29048023] [0.86302323 0.70951977 0.91083555] [0.36302323 0.79048023 0.08916445] [0.13697677 0.20951977 0.58916445] [0.63697677 0.29048023 0.41083555] [0.16083555 0.95951977 0.11302323] [0.33916445 0.04048023 0.61302323] [0.83916445 0.45951977 0.38697677] [0.66083555 0.54048023 0.88697677] [0.11302323 0.16083555 0.95951977] [0.61302323 0.33916445 0.04048023] [0.38697677 0.83916445 0.45951977] [0.88697677 0.66083555 0.54048023] [0.95951977 0.11302323 0.16083555] [0.04048023 0.61302323 0.33916445] [0.45951977 0.38697677 0.83916445] [0.54048023 0.88697677 0.66083555] [0.20951977 0.41083555 0.36302323] [0.29048023 0.58916445 0.86302323] [0.70951977 0.08916445 0.63697677] [0.79048023 0.91083555 0.13697677] [0.41083555 0.36302323 0.20951977] [0.58916445 0.86302323 0.29048023] [0.08916445 0.63697677 0.70951977] [0.91083555 0.13697677 0.79048023] [0.36302323 0.20951977 0.41083555] [0.86302323 0.29048023 0.58916445] [0.63697677 0.70951977 0.08916445] [0.13697677 0.79048023 0.91083555] [0.20342296 0.20342296 0.20342296] [0.29657704 0.79657704 0.70342296] [0.79657704 0.70342296 0.29657704] [0.70342296 0.29657704 0.79657704] [0.45342296 0.45342296 0.45342296] [0.04657704 0.54657704 0.95342296] [0.95342296 0.04657704 0.54657704] [0.54657704 0.95342296 0.04657704] [0.70342296 0.70342296 0.70342296] [0.79657704 0.29657704 0.20342296] [0.29657704 0.20342296 0.79657704] [0.20342296 0.79657704 0.29657704] [0.95342296 0.95342296 0.95342296] [0.54657704 0.04657704 0.45342296] [0.45342296 0.54657704 0.04657704] [0.04657704 0.45342296 0.54657704]] cellpar = Cell([[11.916155703733832, 4.078835206184632e-32, 1.3081019994534632e-32], [4.210051685218e-32, 11.916155703733832, 5.924446321163523e-18], [-2.9402851543078566e-33, 5.9244463211637416e-18, 11.916155703733832]]) forces = [[-1.60586568e-29 -5.87511836e-30 -3.13339646e-30] [ 1.56669823e-29 3.91674557e-30 7.05014203e-30] [ 9.40018938e-30 5.48344380e-30 -7.83349115e-31] [ 7.83349115e-30 -9.40018938e-30 1.56669823e-30] [ 7.83349115e-31 3.13339646e-30 -5.48344380e-30] [-3.91674557e-30 2.74172190e-30 1.95837279e-30] [-7.05014203e-30 1.56669823e-30 6.26679292e-30] [ 3.91674557e-30 3.13339646e-30 3.13339646e-30] [-6.26679292e-30 -7.83349115e-31 -3.89463674e-49] [-3.91674557e-30 1.56669823e-30 7.78927348e-49] [-7.83349115e-31 -7.44181659e-30 -7.05014203e-30] [-1.95837279e-30 1.56669823e-30 1.41002841e-29] [ 7.69031563e-10 -5.48647835e-09 -3.71202822e-09] [-7.69031563e-10 5.48647835e-09 -3.71202822e-09] [-7.69031563e-10 -5.48647835e-09 3.71202822e-09] [ 7.69031563e-10 5.48647835e-09 3.71202822e-09] [-3.71202822e-09 7.69031563e-10 -5.48647835e-09] [-3.71202822e-09 -7.69031563e-10 5.48647835e-09] [ 3.71202822e-09 -7.69031563e-10 -5.48647835e-09] [ 3.71202822e-09 7.69031563e-10 5.48647835e-09] [-5.48647835e-09 -3.71202822e-09 7.69031563e-10] [ 5.48647835e-09 -3.71202822e-09 -7.69031563e-10] [-5.48647835e-09 3.71202822e-09 -7.69031563e-10] [ 5.48647835e-09 3.71202822e-09 7.69031563e-10] [-5.48647835e-09 7.69031563e-10 -3.71202822e-09] [ 5.48647835e-09 -7.69031563e-10 -3.71202822e-09] [-5.48647835e-09 -7.69031563e-10 3.71202822e-09] [ 5.48647835e-09 7.69031563e-10 3.71202822e-09] [ 7.69031563e-10 -3.71202822e-09 -5.48647835e-09] [-7.69031563e-10 -3.71202822e-09 5.48647835e-09] [-7.69031563e-10 3.71202822e-09 -5.48647835e-09] [ 7.69031563e-10 3.71202822e-09 5.48647835e-09] [-3.71202822e-09 -5.48647835e-09 7.69031563e-10] [-3.71202822e-09 5.48647835e-09 -7.69031563e-10] [ 3.71202822e-09 -5.48647835e-09 -7.69031563e-10] [ 3.71202822e-09 5.48647835e-09 7.69031563e-10] [ 7.69031563e-10 -5.48647835e-09 -3.71202822e-09] [-7.69031563e-10 5.48647835e-09 -3.71202822e-09] [-7.69031563e-10 -5.48647835e-09 3.71202822e-09] [ 7.69031563e-10 5.48647835e-09 3.71202822e-09] [-3.71202822e-09 7.69031563e-10 -5.48647835e-09] [-3.71202822e-09 -7.69031563e-10 5.48647835e-09] [ 3.71202822e-09 -7.69031563e-10 -5.48647835e-09] [ 3.71202822e-09 7.69031563e-10 5.48647835e-09] [-5.48647835e-09 -3.71202822e-09 7.69031563e-10] [ 5.48647835e-09 -3.71202822e-09 -7.69031563e-10] [-5.48647835e-09 3.71202822e-09 -7.69031563e-10] [ 5.48647835e-09 3.71202822e-09 7.69031563e-10] [-5.48647835e-09 7.69031563e-10 -3.71202822e-09] [ 5.48647835e-09 -7.69031563e-10 -3.71202822e-09] [-5.48647835e-09 -7.69031563e-10 3.71202822e-09] [ 5.48647835e-09 7.69031563e-10 3.71202822e-09] [ 7.69031563e-10 -3.71202822e-09 -5.48647835e-09] [-7.69031563e-10 -3.71202822e-09 5.48647835e-09] [-7.69031563e-10 3.71202822e-09 -5.48647835e-09] [ 7.69031563e-10 3.71202822e-09 5.48647835e-09] [-3.71202822e-09 -5.48647835e-09 7.69031563e-10] [-3.71202822e-09 5.48647835e-09 -7.69031563e-10] [ 3.71202822e-09 -5.48647835e-09 -7.69031563e-10] [ 3.71202822e-09 5.48647835e-09 7.69031563e-10] [ 1.41760591e-10 1.41760591e-10 1.41760591e-10] [-1.41760591e-10 -1.41760591e-10 1.41760591e-10] [-1.41760591e-10 1.41760591e-10 -1.41760591e-10] [ 1.41760591e-10 -1.41760591e-10 -1.41760591e-10] [ 1.41760591e-10 1.41760591e-10 1.41760591e-10] [-1.41760591e-10 -1.41760591e-10 1.41760591e-10] [ 1.41760591e-10 -1.41760591e-10 -1.41760591e-10] [-1.41760591e-10 1.41760591e-10 -1.41760591e-10] [ 1.41760591e-10 1.41760591e-10 1.41760591e-10] [-1.41760591e-10 -1.41760591e-10 1.41760591e-10] [-1.41760591e-10 1.41760591e-10 -1.41760591e-10] [ 1.41760591e-10 -1.41760591e-10 -1.41760591e-10] [ 1.41760591e-10 1.41760591e-10 1.41760591e-10] [-1.41760591e-10 -1.41760591e-10 1.41760591e-10] [ 1.41760591e-10 -1.41760591e-10 -1.41760591e-10] [-1.41760591e-10 1.41760591e-10 -1.41760591e-10]] stress = [-1.46720427e-11 -1.46720427e-11 -1.46720427e-11 -4.72870565e-28 -9.25927205e-34 -9.74542434e-51] energy per atom = -7.041096199991233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0