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_002 ==== 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 17:12:49 -98.392862 0.6316 BFGS: 1 17:12:50 -98.482352 0.5844 BFGS: 2 17:12:50 -98.829559 0.3836 BFGS: 3 17:12:51 -98.995845 0.2379 BFGS: 4 17:12:51 -99.045673 0.2397 BFGS: 5 17:12:51 -99.060143 0.2397 BFGS: 6 17:12:51 -99.079853 0.2386 BFGS: 7 17:12:51 -99.111822 0.2350 BFGS: 8 17:12:51 -99.147604 0.2287 BFGS: 9 17:12:51 -99.166527 0.2238 BFGS: 10 17:12:52 -99.171949 0.2227 BFGS: 11 17:12:52 -99.176379 0.2220 BFGS: 12 17:12:52 -99.183966 0.2195 BFGS: 13 17:12:52 -99.202591 0.2102 BFGS: 14 17:12:52 -99.219325 0.2013 BFGS: 15 17:12:52 -99.236322 0.1928 BFGS: 16 17:12:52 -99.253372 0.1843 BFGS: 17 17:12:53 -99.270122 0.1758 BFGS: 18 17:12:53 -99.286276 0.1674 BFGS: 19 17:12:53 -99.301621 0.1589 BFGS: 20 17:12:53 -99.316025 0.1504 BFGS: 21 17:12:53 -99.329417 0.1418 BFGS: 22 17:12:53 -99.341767 0.1332 BFGS: 23 17:12:53 -99.353074 0.1245 BFGS: 24 17:12:54 -99.363356 0.1157 BFGS: 25 17:12:54 -99.372645 0.1068 BFGS: 26 17:12:54 -99.380984 0.0979 BFGS: 27 17:12:54 -99.388426 0.0898 BFGS: 28 17:12:54 -99.395033 0.0920 BFGS: 29 17:12:54 -99.400881 0.0935 BFGS: 30 17:12:54 -99.406062 0.0944 BFGS: 31 17:12:54 -99.410684 0.0945 BFGS: 32 17:12:54 -99.414881 0.0937 BFGS: 33 17:12:55 -99.418815 0.0917 BFGS: 34 17:12:55 -99.422682 0.0944 BFGS: 35 17:12:55 -99.426707 0.0969 BFGS: 36 17:12:55 -99.431150 0.0989 BFGS: 37 17:12:55 -99.436316 0.1000 BFGS: 38 17:12:55 -99.442613 0.1000 BFGS: 39 17:12:55 -99.450687 0.0973 BFGS: 40 17:12:55 -99.455914 0.0920 BFGS: 41 17:12:55 -99.459066 0.0860 BFGS: 42 17:12:56 -99.460469 0.0820 BFGS: 43 17:12:56 -99.461111 0.0797 BFGS: 44 17:12:56 -99.461699 0.0784 BFGS: 45 17:12:56 -99.463440 0.0753 BFGS: 46 17:12:56 -99.466269 0.0714 BFGS: 47 17:12:56 -99.469899 0.0676 BFGS: 48 17:12:56 -99.471859 0.0667 BFGS: 49 17:12:56 -99.472827 0.0672 BFGS: 50 17:12:56 -99.473132 0.0676 BFGS: 51 17:12:57 -99.473766 0.0677 BFGS: 52 17:12:57 -99.475022 0.0664 BFGS: 53 17:12:57 -99.477457 0.0619 BFGS: 54 17:12:57 -99.479727 0.0563 BFGS: 55 17:12:57 -99.481800 0.0500 BFGS: 56 17:12:57 -99.483322 0.0433 BFGS: 57 17:12:57 -99.483936 0.0397 BFGS: 58 17:12:57 -99.484547 0.0373 BFGS: 59 17:12:57 -99.485926 0.0330 BFGS: 60 17:12:57 -99.487806 0.0273 BFGS: 61 17:12:58 -99.489564 0.0220 BFGS: 62 17:12:58 -99.490541 0.0215 BFGS: 63 17:12:58 -99.490851 0.0222 BFGS: 64 17:12:58 -99.491140 0.0236 BFGS: 65 17:12:58 -99.491666 0.0235 BFGS: 66 17:12:58 -99.492615 0.0197 BFGS: 67 17:12:58 -99.493737 0.0107 BFGS: 68 17:12:58 -99.494405 0.0066 BFGS: 69 17:12:58 -99.494569 0.0042 BFGS: 70 17:12:58 -99.494590 0.0038 BFGS: 71 17:12:58 -99.494596 0.0037 BFGS: 72 17:12:58 -99.494605 0.0036 BFGS: 73 17:12:59 -99.494617 0.0033 BFGS: 74 17:12:59 -99.494636 0.0026 BFGS: 75 17:12:59 -99.494657 0.0019 BFGS: 76 17:12:59 -99.494670 0.0023 BFGS: 77 17:12:59 -99.494674 0.0022 BFGS: 78 17:13:00 -99.494677 0.0019 BFGS: 79 17:13:00 -99.494681 0.0017 BFGS: 80 17:13:00 -99.494688 0.0016 BFGS: 81 17:13:00 -99.494696 0.0011 BFGS: 82 17:13:00 -99.494701 0.0005 BFGS: 83 17:13:00 -99.494702 0.0003 BFGS: 84 17:13:01 -99.494702 0.0002 BFGS: 85 17:13:01 -99.494702 0.0002 BFGS: 86 17:13:02 -99.494702 0.0002 BFGS: 87 17:13:02 -99.494702 0.0002 BFGS: 88 17:13:02 -99.494702 0.0002 BFGS: 89 17:13:02 -99.494702 0.0002 BFGS: 90 17:13:02 -99.494702 0.0002 BFGS: 91 17:13:03 -99.494702 0.0002 BFGS: 92 17:13:03 -99.494702 0.0002 BFGS: 93 17:13:03 -99.494702 0.0002 BFGS: 94 17:13:03 -99.494702 0.0002 BFGS: 95 17:13:03 -99.494702 0.0002 BFGS: 96 17:13:03 -99.494702 0.0003 BFGS: 97 17:13:04 -99.494703 0.0004 BFGS: 98 17:13:04 -99.494703 0.0004 BFGS: 99 17:13:04 -99.494703 0.0004 BFGS: 100 17:13:05 -99.494703 0.0004 BFGS: 101 17:13:05 -99.494703 0.0004 BFGS: 102 17:13:05 -99.494704 0.0004 BFGS: 103 17:13:05 -99.494704 0.0006 BFGS: 104 17:13:06 -99.494705 0.0006 BFGS: 105 17:13:06 -99.494705 0.0005 BFGS: 106 17:13:06 -99.494705 0.0004 BFGS: 107 17:13:06 -99.494705 0.0004 BFGS: 108 17:13:06 -99.494705 0.0004 BFGS: 109 17:13:06 -99.494706 0.0004 BFGS: 110 17:13:06 -99.494706 0.0003 BFGS: 111 17:13:06 -99.494706 0.0002 BFGS: 112 17:13:07 -99.494706 0.0002 BFGS: 113 17:13:07 -99.494706 0.0002 BFGS: 114 17:13:07 -99.494707 0.0002 BFGS: 115 17:13:07 -99.494707 0.0002 BFGS: 116 17:13:07 -99.494707 0.0002 BFGS: 117 17:13:07 -99.494707 0.0003 BFGS: 118 17:13:07 -99.494707 0.0002 BFGS: 119 17:13:08 -99.494707 0.0002 BFGS: 120 17:13:08 -99.494707 0.0002 BFGS: 121 17:13:08 -99.494707 0.0002 BFGS: 122 17:13:08 -99.494707 0.0002 BFGS: 123 17:13:08 -99.494707 0.0002 BFGS: 124 17:13:09 -99.494707 0.0002 BFGS: 125 17:13:09 -99.494708 0.0001 BFGS: 126 17:13:09 -99.494708 0.0002 BFGS: 127 17:13:09 -99.494708 0.0001 BFGS: 128 17:13:10 -99.494708 0.0000 BFGS: 129 17:13:10 -99.494708 0.0000 BFGS: 130 17:13:10 -99.494708 0.0000 BFGS: 131 17:13:10 -99.494708 0.0000 BFGS: 132 17:13:10 -99.494708 0.0000 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.