element(s): ['Na', 'Sn'] AFLOW prototype label: A9B4_oC52_63_c4f_2f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4154', '1.7297891', '5.3810245', '0.1661318', '0.16853453', '0.59190525', '0.50162012', '0.8212086', '0.16598045', '0.36514883', '0.16642658', '0.48053569', '0.16711512', '0.79934769', '0.50046523', '0.94786762'] model name: MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn'] representative atom coordinates = [[0. 0.8338682 0.25 ] [0. 0.83146547 0.59190525] [0. 0.49837988 0.8212086 ] [0. 0.83401955 0.36514883] [0. 0.83357342 0.48053569] [0. 0.83288488 0.79934769] [0. 0.49953477 0.94786762]] spacegroup = 63 cell = [[5.4154, 0, 0], [0, 9.3675, 0], [0, 0, 29.1404]] ========================================= Step Time Energy fmax BFGS: 0 11:38:04 -98.392862 0.631629 BFGS: 1 11:38:04 -98.482352 0.584417 BFGS: 2 11:38:04 -98.829559 0.383599 BFGS: 3 11:38:04 -98.995845 0.237950 BFGS: 4 11:38:04 -99.045673 0.239736 BFGS: 5 11:38:04 -99.060143 0.239711 BFGS: 6 11:38:04 -99.079853 0.238585 BFGS: 7 11:38:04 -99.111822 0.234998 BFGS: 8 11:38:04 -99.147604 0.228672 BFGS: 9 11:38:04 -99.166527 0.223778 BFGS: 10 11:38:04 -99.171949 0.222744 BFGS: 11 11:38:04 -99.176379 0.222042 BFGS: 12 11:38:04 -99.183966 0.219492 BFGS: 13 11:38:05 -99.202591 0.210162 BFGS: 14 11:38:05 -99.219325 0.201345 BFGS: 15 11:38:05 -99.236322 0.192759 BFGS: 16 11:38:05 -99.253372 0.184279 BFGS: 17 11:38:06 -99.270122 0.175837 BFGS: 18 11:38:06 -99.286276 0.167392 BFGS: 19 11:38:06 -99.301621 0.158917 BFGS: 20 11:38:07 -99.316025 0.150395 BFGS: 21 11:38:07 -99.329417 0.141815 BFGS: 22 11:38:07 -99.341767 0.133172 BFGS: 23 11:38:07 -99.353074 0.124462 BFGS: 24 11:38:08 -99.363356 0.115685 BFGS: 25 11:38:08 -99.372645 0.106840 BFGS: 26 11:38:09 -99.380984 0.097929 BFGS: 27 11:38:09 -99.388426 0.089810 BFGS: 28 11:38:09 -99.395033 0.091969 BFGS: 29 11:38:09 -99.400881 0.093528 BFGS: 30 11:38:10 -99.406062 0.094408 BFGS: 31 11:38:10 -99.410684 0.094502 BFGS: 32 11:38:10 -99.414881 0.093664 BFGS: 33 11:38:11 -99.418815 0.091695 BFGS: 34 11:38:11 -99.422682 0.094419 BFGS: 35 11:38:11 -99.426707 0.096923 BFGS: 36 11:38:11 -99.431150 0.098861 BFGS: 37 11:38:12 -99.436316 0.100018 BFGS: 38 11:38:12 -99.442613 0.099965 BFGS: 39 11:38:12 -99.450687 0.097321 BFGS: 40 11:38:12 -99.455914 0.091989 BFGS: 41 11:38:13 -99.459066 0.085970 BFGS: 42 11:38:13 -99.460469 0.081987 BFGS: 43 11:38:13 -99.461111 0.079715 BFGS: 44 11:38:13 -99.461699 0.078361 BFGS: 45 11:38:14 -99.463440 0.075339 BFGS: 46 11:38:14 -99.466269 0.071440 BFGS: 47 11:38:14 -99.469899 0.067558 BFGS: 48 11:38:14 -99.471859 0.066704 BFGS: 49 11:38:14 -99.472827 0.067227 BFGS: 50 11:38:14 -99.473132 0.067595 BFGS: 51 11:38:15 -99.473766 0.067675 BFGS: 52 11:38:15 -99.475022 0.066447 BFGS: 53 11:38:15 -99.477457 0.061887 BFGS: 54 11:38:16 -99.479727 0.056272 BFGS: 55 11:38:16 -99.481800 0.050012 BFGS: 56 11:38:17 -99.483322 0.043268 BFGS: 57 11:38:17 -99.483936 0.039734 BFGS: 58 11:38:18 -99.484547 0.037345 BFGS: 59 11:38:18 -99.485926 0.032958 BFGS: 60 11:38:18 -99.487806 0.027293 BFGS: 61 11:38:19 -99.489564 0.021951 BFGS: 62 11:38:19 -99.490541 0.021458 BFGS: 63 11:38:19 -99.490851 0.022246 BFGS: 64 11:38:20 -99.491140 0.023577 BFGS: 65 11:38:20 -99.491666 0.023453 BFGS: 66 11:38:20 -99.492615 0.019662 BFGS: 67 11:38:20 -99.493737 0.010701 BFGS: 68 11:38:20 -99.494405 0.006605 BFGS: 69 11:38:21 -99.494569 0.004177 BFGS: 70 11:38:21 -99.494590 0.003769 BFGS: 71 11:38:21 -99.494596 0.003709 BFGS: 72 11:38:21 -99.494605 0.003562 BFGS: 73 11:38:21 -99.494617 0.003254 BFGS: 74 11:38:22 -99.494636 0.002632 BFGS: 75 11:38:22 -99.494657 0.001895 BFGS: 76 11:38:22 -99.494670 0.002276 BFGS: 77 11:38:22 -99.494674 0.002165 BFGS: 78 11:38:22 -99.494677 0.001893 BFGS: 79 11:38:22 -99.494681 0.001734 BFGS: 80 11:38:23 -99.494688 0.001591 BFGS: 81 11:38:23 -99.494696 0.001067 BFGS: 82 11:38:23 -99.494701 0.000455 BFGS: 83 11:38:23 -99.494702 0.000254 BFGS: 84 11:38:24 -99.494702 0.000209 BFGS: 85 11:38:24 -99.494702 0.000214 BFGS: 86 11:38:24 -99.494702 0.000220 BFGS: 87 11:38:25 -99.494702 0.000220 BFGS: 88 11:38:25 -99.494702 0.000208 BFGS: 89 11:38:25 -99.494702 0.000195 BFGS: 90 11:38:25 -99.494702 0.000198 BFGS: 91 11:38:26 -99.494702 0.000201 BFGS: 92 11:38:26 -99.494702 0.000207 BFGS: 93 11:38:26 -99.494702 0.000213 BFGS: 94 11:38:26 -99.494702 0.000216 BFGS: 95 11:38:27 -99.494702 0.000247 BFGS: 96 11:38:27 -99.494702 0.000296 BFGS: 97 11:38:27 -99.494703 0.000352 BFGS: 98 11:38:28 -99.494703 0.000367 BFGS: 99 11:38:28 -99.494703 0.000370 BFGS: 100 11:38:28 -99.494703 0.000362 BFGS: 101 11:38:29 -99.494703 0.000367 BFGS: 102 11:38:29 -99.494704 0.000362 BFGS: 103 11:38:29 -99.494704 0.000554 BFGS: 104 11:38:30 -99.494705 0.000573 BFGS: 105 11:38:30 -99.494705 0.000500 BFGS: 106 11:38:30 -99.494705 0.000425 BFGS: 107 11:38:30 -99.494705 0.000375 BFGS: 108 11:38:31 -99.494705 0.000444 BFGS: 109 11:38:31 -99.494706 0.000422 BFGS: 110 11:38:31 -99.494706 0.000266 BFGS: 111 11:38:31 -99.494706 0.000215 BFGS: 112 11:38:31 -99.494706 0.000227 BFGS: 113 11:38:31 -99.494706 0.000229 BFGS: 114 11:38:32 -99.494707 0.000230 BFGS: 115 11:38:32 -99.494707 0.000231 BFGS: 116 11:38:32 -99.494707 0.000228 BFGS: 117 11:38:32 -99.494707 0.000268 BFGS: 118 11:38:32 -99.494707 0.000230 BFGS: 119 11:38:32 -99.494707 0.000171 BFGS: 120 11:38:32 -99.494707 0.000164 BFGS: 121 11:38:32 -99.494707 0.000163 BFGS: 122 11:38:32 -99.494707 0.000164 BFGS: 123 11:38:32 -99.494707 0.000164 BFGS: 124 11:38:32 -99.494707 0.000160 BFGS: 125 11:38:33 -99.494708 0.000149 BFGS: 126 11:38:33 -99.494708 0.000160 BFGS: 127 11:38:33 -99.494708 0.000111 BFGS: 128 11:38:33 -99.494708 0.000036 BFGS: 129 11:38:33 -99.494708 0.000005 BFGS: 130 11:38:34 -99.494708 0.000001 BFGS: 131 11:38:34 -99.494708 0.000000 BFGS: 132 11:38:34 -99.494708 0.000000 Minimization converged after 132 steps. Maximum force component: 1.4731018288874356e-09 eV/Angstrom Maximum stress component: 5.146081912659554e-12 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', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[3.16593533e-33 8.33333333e-01 2.50000000e-01] [0.00000000e+00 1.66666667e-01 7.50000000e-01] [5.00000000e-01 3.33333333e-01 2.50000000e-01] [5.00000000e-01 6.66666667e-01 7.50000000e-01] [1.03204731e-36 8.33333333e-01 5.91014633e-01] [0.00000000e+00 1.66666667e-01 9.10146329e-02] [7.08402157e-36 8.33333333e-01 9.08985367e-01] [1.82982226e-38 1.66666667e-01 4.08985367e-01] [5.00000000e-01 3.33333333e-01 5.91014633e-01] [5.00000000e-01 6.66666667e-01 9.10146329e-02] [5.00000000e-01 3.33333333e-01 9.08985367e-01] [5.00000000e-01 6.66666667e-01 4.08985367e-01] [1.96143580e-37 5.00000000e-01 8.20787894e-01] [4.03456204e-37 5.00000000e-01 3.20787894e-01] [4.09035390e-37 5.00000000e-01 6.79212106e-01] [9.38834098e-37 5.00000000e-01 1.79212106e-01] [5.00000000e-01 3.38153949e-11 8.20787894e-01] [5.00000000e-01 1.00000000e+00 3.20787894e-01] [5.00000000e-01 3.38153949e-11 6.79212106e-01] [5.00000000e-01 1.00000000e+00 1.79212106e-01] [0.00000000e+00 8.33333333e-01 3.66726760e-01] [0.00000000e+00 1.66666667e-01 8.66726760e-01] [0.00000000e+00 8.33333333e-01 1.33273240e-01] [0.00000000e+00 1.66666667e-01 6.33273240e-01] [5.00000000e-01 3.33333333e-01 3.66726760e-01] [5.00000000e-01 6.66666667e-01 8.66726760e-01] [5.00000000e-01 3.33333333e-01 1.33273240e-01] [5.00000000e-01 6.66666667e-01 6.33273240e-01] [1.67443656e-36 8.33333333e-01 4.80540256e-01] [9.76073571e-37 1.66666667e-01 9.80540256e-01] [0.00000000e+00 8.33333333e-01 1.94597439e-02] [0.00000000e+00 1.66666667e-01 5.19459744e-01] [5.00000000e-01 3.33333333e-01 4.80540256e-01] [5.00000000e-01 6.66666667e-01 9.80540256e-01] [5.00000000e-01 3.33333333e-01 1.94597439e-02] [5.00000000e-01 6.66666667e-01 5.19459744e-01] [1.46376588e-36 8.33333333e-01 8.02277207e-01] [0.00000000e+00 1.66666667e-01 3.02277207e-01] [6.32631864e-37 8.33333333e-01 6.97722793e-01] [3.87970690e-37 1.66666667e-01 1.97722793e-01] [5.00000000e-01 3.33333333e-01 8.02277207e-01] [5.00000000e-01 6.66666667e-01 3.02277207e-01] [5.00000000e-01 3.33333333e-01 6.97722793e-01] [5.00000000e-01 6.66666667e-01 1.97722793e-01] [0.00000000e+00 5.00000000e-01 9.39916247e-01] [0.00000000e+00 5.00000000e-01 4.39916247e-01] [3.79234681e-37 5.00000000e-01 5.60083753e-01] [0.00000000e+00 5.00000000e-01 6.00837525e-02] [5.00000000e-01 1.49967372e-10 9.39916247e-01] [5.00000000e-01 1.00000000e+00 4.39916247e-01] [5.00000000e-01 1.49967372e-10 5.60083753e-01] [5.00000000e-01 1.00000000e+00 6.00837525e-02]] cellpar = Cell([[5.244332712734536, 2.245119111553076e-37, 0.0], [-7.446294222721035e-38, 9.083450710754, 0.0], [0.0, 0.0, 29.57905356403908]]) forces = [[ 5.91140714e-48 -7.21110042e-10 0.00000000e+00] [-5.91140714e-48 7.21110042e-10 0.00000000e+00] [ 5.91140714e-48 -7.21110042e-10 2.27868740e-32] [-5.91140714e-48 7.21110042e-10 0.00000000e+00] [ 2.35075150e-48 -2.86759222e-10 3.62488271e-10] [-2.35075150e-48 2.86759222e-10 3.62488271e-10] [ 2.35075150e-48 -2.86759222e-10 -3.62488271e-10] [-2.35075150e-48 2.86759222e-10 -3.62488271e-10] [ 2.35075150e-48 -2.86759222e-10 3.62488271e-10] [-2.35075150e-48 2.86759222e-10 3.62488271e-10] [ 2.35075150e-48 -2.86759222e-10 -3.62488271e-10] [-2.35075150e-48 2.86759222e-10 -3.62488271e-10] [-1.56307072e-48 1.90673043e-10 -5.09386110e-11] [ 1.61603479e-32 -1.90673043e-10 -5.09386110e-11] [-1.61603479e-32 1.90673043e-10 5.09386110e-11] [ 1.56307072e-48 -1.90673043e-10 5.09386110e-11] [-1.56307072e-48 1.90673043e-10 -5.09386110e-11] [ 1.56307072e-48 -1.90673043e-10 -5.09386110e-11] [-1.56307072e-48 1.90673043e-10 5.09386110e-11] [ 1.56307072e-48 -1.90673043e-10 5.09386110e-11] [ 1.61603479e-32 9.65828208e-10 7.19367396e-11] [-1.61603479e-32 -9.65828208e-10 7.19367396e-11] [-7.91752081e-48 9.65828208e-10 -7.19367396e-11] [ 7.91752081e-48 -9.65828208e-10 -7.19367396e-11] [-7.91752081e-48 9.65828208e-10 7.19367396e-11] [-1.61603479e-32 -9.65828208e-10 7.19367396e-11] [-7.91752081e-48 9.65828208e-10 -7.19367396e-11] [ 7.91752081e-48 -9.65828208e-10 -7.19367396e-11] [ 1.20759720e-47 -1.47310183e-09 2.30326284e-10] [-1.20759720e-47 1.47310183e-09 2.30326284e-10] [ 3.23206957e-32 -1.47310183e-09 -2.30326284e-10] [-4.84810436e-32 1.47310183e-09 -2.30326284e-10] [ 1.20759720e-47 -1.47310183e-09 2.30326284e-10] [-1.20759720e-47 1.47310183e-09 2.30326284e-10] [-3.23206957e-32 -1.47310183e-09 -2.30326284e-10] [ 4.84810436e-32 1.47310183e-09 -2.30326284e-10] [-4.12934431e-48 5.03722985e-10 -1.04583414e-10] [ 4.12934431e-48 -5.03722985e-10 -1.04583414e-10] [-4.12934431e-48 5.03722985e-10 1.04583414e-10] [ 4.12934431e-48 -5.03722985e-10 1.04583414e-10] [-4.12934431e-48 5.03722985e-10 -1.04583414e-10] [ 4.12934431e-48 -5.03722985e-10 -1.04583414e-10] [-4.12934431e-48 5.03722985e-10 1.04583414e-10] [ 4.12934431e-48 -5.03722985e-10 1.04583414e-10] [-3.23206957e-32 -1.01627975e-09 -3.10329392e-11] [ 3.23206957e-32 1.01627975e-09 -3.10329392e-11] [ 3.23206957e-32 -1.01627975e-09 3.10329392e-11] [-3.23206957e-32 1.01627975e-09 3.10329392e-11] [-3.23206957e-32 -1.01627975e-09 -3.10329392e-11] [ 3.23206957e-32 1.01627975e-09 -3.10329392e-11] [ 3.23206957e-32 -1.01627975e-09 3.10329392e-11] [-3.23206957e-32 1.01627975e-09 3.10329392e-11]] stress = [-5.14608191e-12 5.83620426e-13 -3.47887147e-13 0.00000000e+00 0.00000000e+00 -5.65387207e-50] energy per atom = -1.91335976947946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B4_oC52_63_c4f_2f, while relaxed is A9B4_hP26_194_ce3f_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.