element(s): ['Na', 'Si'] AFLOW prototype label: A4B23_cP54_223_ac_dik Parameter names: ['a', 'x4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2379', '0.68410124', '0.11723855', '0.69226357'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ] [0.25 0.5 0. ] [0.68410124 0.68410124 0.68410124] [0. 0.11723855 0.69226357]] spacegroup = 223 cell = [[10.2379, 0, 0], [0, 10.2379, 0], [0, 0, 10.2379]] ========================================= Step Time Energy fmax BFGS: 0 15:39:25 -460.025733 11.956086 BFGS: 1 15:39:26 -461.986948 11.972224 BFGS: 2 15:39:26 -463.918784 11.985119 BFGS: 3 15:39:26 -465.832118 11.995884 BFGS: 4 15:39:26 -467.731602 12.005009 BFGS: 5 15:39:26 -469.619805 12.012767 BFGS: 6 15:39:26 -471.498388 12.019331 BFGS: 7 15:39:26 -473.368547 12.024821 BFGS: 8 15:39:26 -475.231207 12.029327 BFGS: 9 15:39:26 -477.087123 12.032915 BFGS: 10 15:39:26 -478.936929 12.035639 BFGS: 11 15:39:27 -480.781176 12.037540 BFGS: 12 15:39:27 -482.620344 12.038652 BFGS: 13 15:39:27 -484.454861 12.039002 BFGS: 14 15:39:27 -486.285103 12.038609 BFGS: 15 15:39:27 -488.111764 12.040295 BFGS: 16 15:39:28 -489.935528 12.041867 BFGS: 17 15:39:28 -491.755968 12.039339 BFGS: 18 15:39:28 -493.573249 12.036069 BFGS: 19 15:39:28 -495.387585 12.032063 BFGS: 20 15:39:29 -497.199159 12.027322 BFGS: 21 15:39:29 -499.008130 12.021846 BFGS: 22 15:39:29 -500.814634 12.015632 BFGS: 23 15:39:30 -502.618793 12.008674 BFGS: 24 15:39:30 -504.420709 12.000966 BFGS: 25 15:39:30 -506.220471 11.992499 BFGS: 26 15:39:30 -508.018156 11.983265 BFGS: 27 15:39:31 -509.813826 11.973253 BFGS: 28 15:39:31 -511.607534 11.962451 BFGS: 29 15:39:31 -513.399322 11.950848 BFGS: 30 15:39:31 -515.189219 11.938428 BFGS: 31 15:39:31 -516.977248 11.925179 BFGS: 32 15:39:32 -518.763419 11.911085 BFGS: 33 15:39:32 -520.547735 11.896130 BFGS: 34 15:39:33 -522.330189 11.880297 BFGS: 35 15:39:33 -524.110765 11.863568 BFGS: 36 15:39:33 -525.889436 11.845924 BFGS: 37 15:39:34 -527.666170 11.827346 BFGS: 38 15:39:35 -529.440922 11.807813 BFGS: 39 15:39:35 -531.213640 11.787304 BFGS: 40 15:39:36 -532.984336 11.768555 BFGS: 41 15:39:36 -534.753184 11.746049 BFGS: 42 15:39:36 -536.519787 11.722494 BFGS: 43 15:39:37 -538.284050 11.697862 BFGS: 44 15:39:37 -540.046653 11.677900 BFGS: 45 15:39:38 -541.806713 11.651133 BFGS: 46 15:39:38 -543.564162 11.623196 BFGS: 47 15:39:39 -545.318830 11.594058 BFGS: 48 15:39:39 -547.071111 11.569476 BFGS: 49 15:39:40 -548.820698 11.537898 BFGS: 50 15:39:40 -550.566915 11.505016 BFGS: 51 15:39:40 -552.309671 11.470801 BFGS: 52 15:39:41 -554.048787 11.435219 BFGS: 53 15:39:41 -555.784060 11.398232 BFGS: 54 15:39:41 -557.515270 11.359802 BFGS: 55 15:39:42 -559.242606 11.322700 BFGS: 56 15:39:42 -560.965365 11.281287 BFGS: 57 15:39:42 -562.683336 11.238301 BFGS: 58 15:39:43 -564.396248 11.193697 BFGS: 59 15:39:43 -566.104195 11.151761 BFGS: 60 15:39:43 -567.806723 11.106697 BFGS: 61 15:39:44 -569.503692 11.056980 BFGS: 62 15:39:44 -571.194382 11.005453 BFGS: 63 15:39:45 -572.878999 10.960750 BFGS: 64 15:39:45 -574.557476 10.905503 BFGS: 65 15:39:45 -576.228499 10.848269 BFGS: 66 15:39:46 -577.891831 10.789004 BFGS: 67 15:39:46 -579.547057 10.727646 BFGS: 68 15:39:46 -581.193775 10.664136 BFGS: 69 15:39:46 -582.831692 10.604300 BFGS: 70 15:39:46 -584.461129 10.536239 BFGS: 71 15:39:47 -586.080894 10.471765 BFGS: 72 15:39:47 -587.690759 10.399080 BFGS: 73 15:39:47 -589.289895 10.323912 BFGS: 74 15:39:48 -590.877842 10.246198 BFGS: 75 15:39:48 -592.454102 10.171789 BFGS: 76 15:39:48 -594.019650 10.094814 BFGS: 77 15:39:49 -595.573011 10.009126 BFGS: 78 15:39:49 -597.113097 9.920622 BFGS: 79 15:39:50 -598.639417 9.829227 BFGS: 80 15:39:50 -600.151416 9.734862 BFGS: 81 15:39:50 -601.648551 9.637452 BFGS: 82 15:39:51 -603.130257 9.536919 BFGS: 83 15:39:51 -604.595968 9.433187 BFGS: 84 15:39:52 -606.045104 9.326177 BFGS: 85 15:39:52 -607.477468 9.221588 BFGS: 86 15:39:52 -608.892639 9.107803 BFGS: 87 15:39:52 -610.289345 8.990509 BFGS: 88 15:39:53 -611.667158 8.869639 BFGS: 89 15:39:53 -613.025347 8.745091 BFGS: 90 15:39:53 -614.363394 8.616796 BFGS: 91 15:39:54 -615.680590 8.484660 BFGS: 92 15:39:54 -616.976685 8.351524 BFGS: 93 15:39:54 -618.250777 8.211480 BFGS: 94 15:39:55 -619.502159 8.067357 BFGS: 95 15:39:55 -620.730151 7.919066 BFGS: 96 15:39:56 -621.934131 7.766526 BFGS: 97 15:39:56 -623.113400 7.609645 BFGS: 98 15:39:56 -624.267330 7.448345 BFGS: 99 15:39:57 -625.395697 7.286933 BFGS: 100 15:39:57 -626.497732 7.119489 BFGS: 101 15:39:57 -627.572556 6.944452 BFGS: 102 15:39:57 -628.619416 6.764655 BFGS: 103 15:39:58 -629.637314 6.579962 BFGS: 104 15:39:58 -630.625920 6.390358 BFGS: 105 15:39:58 -631.584322 6.198602 BFGS: 106 15:39:58 -632.512322 6.000389 BFGS: 107 15:39:59 -633.408118 5.795294 BFGS: 108 15:39:59 -634.272590 5.585102 BFGS: 109 15:39:59 -635.102889 5.375280 BFGS: 110 15:40:00 -635.902297 5.163488 BFGS: 111 15:40:00 -636.665227 4.936365 BFGS: 112 15:40:00 -637.395077 4.704110 BFGS: 113 15:40:00 -638.086857 4.465666 BFGS: 114 15:40:01 -638.742484 4.221517 BFGS: 115 15:40:01 -639.359500 3.971192 BFGS: 116 15:40:01 -639.938094 3.714814 BFGS: 117 15:40:02 -640.477600 3.460395 BFGS: 118 15:40:02 -640.977180 3.191443 BFGS: 119 15:40:03 -641.435257 2.915981 BFGS: 120 15:40:03 -641.851132 2.633945 BFGS: 121 15:40:03 -642.224387 2.351402 BFGS: 122 15:40:04 -642.553915 2.055921 BFGS: 123 15:40:04 -642.838314 1.753357 BFGS: 124 15:40:04 -643.076772 1.443738 BFGS: 125 15:40:05 -643.268187 1.126811 BFGS: 126 15:40:05 -643.411708 0.802490 BFGS: 127 15:40:05 -643.506243 0.470482 BFGS: 128 15:40:06 -643.551547 0.162473 BFGS: 129 15:40:06 -643.555867 0.156282 BFGS: 130 15:40:06 -643.556417 0.125139 BFGS: 131 15:40:07 -643.557043 0.099497 BFGS: 132 15:40:07 -643.558087 0.007718 BFGS: 133 15:40:07 -643.558096 0.001259 BFGS: 134 15:40:08 -643.558096 0.000498 BFGS: 135 15:40:08 -643.558096 0.000011 BFGS: 136 15:40:09 -643.558096 0.000000 BFGS: 137 15:40:09 -643.558096 0.000000 Minimization converged after 137 steps. Maximum force component: 2.360365206859011e-09 eV/Angstrom Maximum stress component: 1.875472149765298e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.53983181e-35] [5.00000000e-01 7.50000000e-01 1.70796636e-34] [2.89961396e-36 5.00000000e-01 2.50000000e-01] [5.07893533e-36 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 3.41593272e-34] [7.50000000e-01 5.00000000e-01 8.53983181e-35] [1.23426907e-37 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [6.82260016e-01 6.82260016e-01 6.82260016e-01] [3.17739984e-01 3.17739984e-01 6.82260016e-01] [3.17739984e-01 6.82260016e-01 3.17739984e-01] [6.82260016e-01 3.17739984e-01 3.17739984e-01] [1.82260016e-01 1.82260016e-01 8.17739984e-01] [8.17739984e-01 8.17739984e-01 8.17739984e-01] [1.82260016e-01 8.17739984e-01 1.82260016e-01] [8.17739984e-01 1.82260016e-01 1.82260016e-01] [3.17739984e-01 3.17739984e-01 3.17739984e-01] [6.82260016e-01 6.82260016e-01 3.17739984e-01] [6.82260016e-01 3.17739984e-01 6.82260016e-01] [3.17739984e-01 6.82260016e-01 6.82260016e-01] [8.17739984e-01 8.17739984e-01 1.82260016e-01] [1.82260016e-01 1.82260016e-01 1.82260016e-01] [8.17739984e-01 1.82260016e-01 8.17739984e-01] [1.82260016e-01 8.17739984e-01 8.17739984e-01] [0.00000000e+00 1.15419648e-01 6.87894402e-01] [1.68562190e-36 8.84580352e-01 6.87894402e-01] [0.00000000e+00 1.15419648e-01 3.12105598e-01] [1.62552317e-36 8.84580352e-01 3.12105598e-01] [6.87894402e-01 0.00000000e+00 1.15419648e-01] [6.87894402e-01 0.00000000e+00 8.84580352e-01] [3.12105598e-01 0.00000000e+00 1.15419648e-01] [3.12105598e-01 0.00000000e+00 8.84580352e-01] [1.15419648e-01 6.87894402e-01 2.56194954e-34] [8.84580352e-01 6.87894402e-01 2.56194954e-34] [1.15419648e-01 3.12105598e-01 1.70796636e-34] [8.84580352e-01 3.12105598e-01 1.70796636e-34] [6.15419648e-01 5.00000000e-01 8.12105598e-01] [3.84580352e-01 5.00000000e-01 8.12105598e-01] [6.15419648e-01 5.00000000e-01 1.87894402e-01] [3.84580352e-01 5.00000000e-01 1.87894402e-01] [5.00000000e-01 1.87894402e-01 3.84580352e-01] [5.00000000e-01 1.87894402e-01 6.15419648e-01] [5.00000000e-01 8.12105598e-01 3.84580352e-01] [5.00000000e-01 8.12105598e-01 6.15419648e-01] [1.87894402e-01 6.15419648e-01 5.00000000e-01] [1.87894402e-01 3.84580352e-01 5.00000000e-01] [8.12105598e-01 6.15419648e-01 5.00000000e-01] [8.12105598e-01 3.84580352e-01 5.00000000e-01]] cellpar = Cell([[9.020926817895479, -9.191424489555921e-32, -2.4452644222341168e-32], [-3.649754514113148e-32, 9.020926817895479, 9.299428550844433e-18], [2.4453243722615888e-32, 9.299428550844423e-18, 9.020926817895479]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.70638359e-32 -1.11191508e-31 -5.55957539e-32] [-9.50112188e-65 3.70638359e-32 2.02692853e-32] [-1.38989385e-32 -7.64162044e-50 -7.41276718e-32] [ 9.26595898e-33 -1.38989385e-32 -1.43280383e-50] [-7.41276718e-32 -5.55957539e-32 5.55957539e-32] [-2.24933488e-64 5.55957539e-32 5.73121533e-50] [-1.42325130e-29 4.74417100e-30 3.55812825e-30] [-4.79418232e-65 -2.37208550e-30 -3.55812825e-30] [ 2.37208550e-30 9.48834199e-30 2.37208550e-30] [ 2.37208550e-30 -4.74417100e-30 -7.11625650e-30] [ 4.74417100e-30 1.18604275e-30 9.48834199e-30] [-4.74417100e-30 1.18604275e-30 -9.48834199e-30] [ 3.74529961e-10 3.74529961e-10 3.74529961e-10] [-3.74529961e-10 -3.74529961e-10 3.74529961e-10] [-3.74529961e-10 3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 -3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 3.74529961e-10 -3.74529961e-10] [-3.74529961e-10 -3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 -3.74529961e-10 3.74529961e-10] [-3.74529961e-10 3.74529961e-10 3.74529961e-10] [-3.74529961e-10 -3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 -3.74529961e-10 3.74529961e-10] [-3.74529961e-10 3.74529961e-10 3.74529961e-10] [-3.74529961e-10 -3.74529961e-10 3.74529961e-10] [ 3.74529961e-10 3.74529961e-10 3.74529961e-10] [-3.74529961e-10 3.74529961e-10 -3.74529961e-10] [ 3.74529961e-10 -3.74529961e-10 -3.74529961e-10] [-6.65357138e-42 6.30945133e-11 -2.36036521e-09] [-6.14302632e-42 -6.30945133e-11 -2.36036521e-09] [ 6.14302632e-42 6.30945133e-11 2.36036521e-09] [ 6.65357138e-42 -6.30945133e-11 2.36036521e-09] [-2.36036521e-09 6.50424209e-29 6.30945133e-11] [-2.36036521e-09 -6.56354423e-29 -6.30945133e-11] [ 2.36036521e-09 6.56354423e-29 6.30945133e-11] [ 2.36036521e-09 -6.38563781e-29 -6.30945133e-11] [ 6.30945133e-11 -2.36036521e-09 -2.43323641e-27] [-6.30945133e-11 -2.36036521e-09 -2.43323641e-27] [ 6.30945133e-11 2.36036521e-09 2.43323641e-27] [-6.30945133e-11 2.36036521e-09 2.43323641e-27] [ 6.30945133e-11 2.43323641e-27 2.36036521e-09] [-6.30945133e-11 2.43323641e-27 2.36036521e-09] [ 6.30945133e-11 -2.43323641e-27 -2.36036521e-09] [-6.30945133e-11 -2.43323641e-27 -2.36036521e-09] [-1.18604275e-30 -2.36036521e-09 -6.30945133e-11] [ 9.72077515e-42 -2.36036521e-09 6.30945133e-11] [-9.72077515e-42 2.36036521e-09 -6.30945133e-11] [-9.37871151e-42 2.36036521e-09 6.30945133e-11] [-2.36036521e-09 6.30945133e-11 6.50424209e-29] [-2.36036521e-09 -6.30945133e-11 -6.50424209e-29] [ 2.36036521e-09 6.30945133e-11 6.50424209e-29] [ 2.36036521e-09 -6.30945133e-11 -6.50424209e-29]] stress = [-1.87547215e-11 -1.87547215e-11 -1.87547215e-11 6.99123948e-32 3.67728440e-59 1.50781911e-59] energy per atom = -11.917742514978327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0