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 13:52:30 -460.025733 11.9561 BFGS: 1 13:52:31 -461.986948 11.9722 BFGS: 2 13:52:31 -463.918784 11.9851 BFGS: 3 13:52:31 -465.832118 11.9959 BFGS: 4 13:52:31 -467.731602 12.0050 BFGS: 5 13:52:31 -469.619805 12.0128 BFGS: 6 13:52:32 -471.498388 12.0193 BFGS: 7 13:52:32 -473.368547 12.0248 BFGS: 8 13:52:32 -475.231207 12.0293 BFGS: 9 13:52:32 -477.087123 12.0329 BFGS: 10 13:52:32 -478.936929 12.0356 BFGS: 11 13:52:32 -480.781176 12.0375 BFGS: 12 13:52:32 -482.620344 12.0387 BFGS: 13 13:52:33 -484.454861 12.0390 BFGS: 14 13:52:33 -486.285103 12.0386 BFGS: 15 13:52:33 -488.111764 12.0403 BFGS: 16 13:52:34 -489.935528 12.0419 BFGS: 17 13:52:34 -491.755968 12.0393 BFGS: 18 13:52:34 -493.573249 12.0361 BFGS: 19 13:52:34 -495.387585 12.0321 BFGS: 20 13:52:35 -497.199159 12.0273 BFGS: 21 13:52:35 -499.008130 12.0218 BFGS: 22 13:52:35 -500.814634 12.0156 BFGS: 23 13:52:36 -502.618793 12.0087 BFGS: 24 13:52:36 -504.420709 12.0010 BFGS: 25 13:52:36 -506.220471 11.9925 BFGS: 26 13:52:37 -508.018156 11.9833 BFGS: 27 13:52:37 -509.813826 11.9733 BFGS: 28 13:52:37 -511.607534 11.9625 BFGS: 29 13:52:37 -513.399322 11.9508 BFGS: 30 13:52:38 -515.189219 11.9384 BFGS: 31 13:52:38 -516.977248 11.9252 BFGS: 32 13:52:38 -518.763419 11.9111 BFGS: 33 13:52:39 -520.547735 11.8961 BFGS: 34 13:52:39 -522.330189 11.8803 BFGS: 35 13:52:39 -524.110765 11.8636 BFGS: 36 13:52:39 -525.889436 11.8459 BFGS: 37 13:52:39 -527.666170 11.8273 BFGS: 38 13:52:40 -529.440922 11.8078 BFGS: 39 13:52:40 -531.213640 11.7873 BFGS: 40 13:52:40 -532.984336 11.7686 BFGS: 41 13:52:40 -534.753184 11.7460 BFGS: 42 13:52:41 -536.519787 11.7225 BFGS: 43 13:52:41 -538.284050 11.6979 BFGS: 44 13:52:41 -540.046653 11.6779 BFGS: 45 13:52:42 -541.806713 11.6511 BFGS: 46 13:52:42 -543.564162 11.6232 BFGS: 47 13:52:42 -545.318830 11.5941 BFGS: 48 13:52:42 -547.071111 11.5695 BFGS: 49 13:52:42 -548.820698 11.5379 BFGS: 50 13:52:43 -550.566915 11.5050 BFGS: 51 13:52:43 -552.309671 11.4708 BFGS: 52 13:52:43 -554.048787 11.4352 BFGS: 53 13:52:43 -555.784060 11.3982 BFGS: 54 13:52:44 -557.515270 11.3598 BFGS: 55 13:52:44 -559.242606 11.3227 BFGS: 56 13:52:44 -560.965365 11.2813 BFGS: 57 13:52:44 -562.683336 11.2383 BFGS: 58 13:52:44 -564.396248 11.1937 BFGS: 59 13:52:45 -566.104195 11.1518 BFGS: 60 13:52:45 -567.806723 11.1067 BFGS: 61 13:52:45 -569.503692 11.0570 BFGS: 62 13:52:45 -571.194382 11.0055 BFGS: 63 13:52:45 -572.878999 10.9608 BFGS: 64 13:52:46 -574.557476 10.9055 BFGS: 65 13:52:46 -576.228499 10.8483 BFGS: 66 13:52:46 -577.891831 10.7890 BFGS: 67 13:52:46 -579.547057 10.7276 BFGS: 68 13:52:46 -581.193775 10.6641 BFGS: 69 13:52:47 -582.831692 10.6043 BFGS: 70 13:52:47 -584.461129 10.5362 BFGS: 71 13:52:47 -586.080894 10.4718 BFGS: 72 13:52:47 -587.690759 10.3991 BFGS: 73 13:52:47 -589.289895 10.3239 BFGS: 74 13:52:47 -590.877842 10.2462 BFGS: 75 13:52:48 -592.454102 10.1718 BFGS: 76 13:52:48 -594.019650 10.0948 BFGS: 77 13:52:48 -595.573011 10.0091 BFGS: 78 13:52:48 -597.113097 9.9206 BFGS: 79 13:52:49 -598.639417 9.8292 BFGS: 80 13:52:49 -600.151416 9.7349 BFGS: 81 13:52:49 -601.648551 9.6375 BFGS: 82 13:52:49 -603.130257 9.5369 BFGS: 83 13:52:50 -604.595968 9.4332 BFGS: 84 13:52:50 -606.045104 9.3262 BFGS: 85 13:52:50 -607.477468 9.2216 BFGS: 86 13:52:51 -608.892639 9.1078 BFGS: 87 13:52:51 -610.289345 8.9905 BFGS: 88 13:52:51 -611.667158 8.8696 BFGS: 89 13:52:51 -613.025347 8.7451 BFGS: 90 13:52:52 -614.363394 8.6168 BFGS: 91 13:52:52 -615.680590 8.4847 BFGS: 92 13:52:52 -616.976685 8.3515 BFGS: 93 13:52:52 -618.250777 8.2115 BFGS: 94 13:52:53 -619.502159 8.0674 BFGS: 95 13:52:53 -620.730151 7.9191 BFGS: 96 13:52:53 -621.934131 7.7665 BFGS: 97 13:52:54 -623.113400 7.6096 BFGS: 98 13:52:54 -624.267330 7.4483 BFGS: 99 13:52:54 -625.395697 7.2869 BFGS: 100 13:52:54 -626.497732 7.1195 BFGS: 101 13:52:55 -627.572556 6.9445 BFGS: 102 13:52:55 -628.619416 6.7647 BFGS: 103 13:52:55 -629.637314 6.5800 BFGS: 104 13:52:55 -630.625920 6.3904 BFGS: 105 13:52:55 -631.584322 6.1986 BFGS: 106 13:52:56 -632.512322 6.0004 BFGS: 107 13:52:56 -633.408118 5.7953 BFGS: 108 13:52:56 -634.272590 5.5851 BFGS: 109 13:52:57 -635.102889 5.3753 BFGS: 110 13:52:57 -635.902297 5.1635 BFGS: 111 13:52:57 -636.665227 4.9364 BFGS: 112 13:52:58 -637.395077 4.7041 BFGS: 113 13:52:58 -638.086857 4.4657 BFGS: 114 13:52:58 -638.742484 4.2215 BFGS: 115 13:52:58 -639.359500 3.9712 BFGS: 116 13:52:59 -639.938094 3.7148 BFGS: 117 13:52:59 -640.477600 3.4604 BFGS: 118 13:52:59 -640.977180 3.1914 BFGS: 119 13:53:00 -641.435257 2.9160 BFGS: 120 13:53:00 -641.851132 2.6339 BFGS: 121 13:53:00 -642.224387 2.3514 BFGS: 122 13:53:00 -642.553915 2.0559 BFGS: 123 13:53:00 -642.838314 1.7534 BFGS: 124 13:53:01 -643.076772 1.4437 BFGS: 125 13:53:01 -643.268187 1.1268 BFGS: 126 13:53:01 -643.411708 0.8025 BFGS: 127 13:53:02 -643.506243 0.4705 BFGS: 128 13:53:02 -643.551547 0.1625 BFGS: 129 13:53:02 -643.555867 0.1563 BFGS: 130 13:53:03 -643.556417 0.1251 BFGS: 131 13:53:03 -643.557043 0.0995 BFGS: 132 13:53:04 -643.558087 0.0077 BFGS: 133 13:53:04 -643.558096 0.0013 BFGS: 134 13:53:04 -643.558096 0.0005 BFGS: 135 13:53:05 -643.558096 0.0000 BFGS: 136 13:53:05 -643.558096 0.0000 BFGS: 137 13:53:05 -643.558096 0.0000 Minimization converged after 137 steps. Maximum force component: 2.360417217814864e-09 eV/Angstrom Maximum stress component: 1.8750252155238265e-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 4.91040329e-34 5.00000000e-01] [7.50000000e-01 1.70796636e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.98894113e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.56622172e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 1.49447057e-34] [7.50000000e-01 5.00000000e-01 1.06747898e-34] [1.58081031e-36 2.50000000e-01 5.00000000e-01] [6.43051276e-37 7.50000000e-01 5.00000000e-01] [5.00000000e-01 1.17422687e-34 2.50000000e-01] [5.00000000e-01 2.13495795e-34 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] [2.36711497e-36 1.15419648e-01 6.87894402e-01] [1.51461642e-36 8.84580352e-01 6.87894402e-01] [0.00000000e+00 1.15419648e-01 3.12105598e-01] [2.58400638e-37 8.84580352e-01 3.12105598e-01] [6.87894402e-01 0.00000000e+00 1.15419648e-01] [6.87894402e-01 7.25885704e-34 8.84580352e-01] [3.12105598e-01 0.00000000e+00 1.15419648e-01] [3.12105598e-01 8.53983181e-34 8.84580352e-01] [1.15419648e-01 6.87894402e-01 0.00000000e+00] [8.84580352e-01 6.87894402e-01 0.00000000e+00] [1.15419648e-01 3.12105598e-01 1.06747898e-35] [8.84580352e-01 3.12105598e-01 0.00000000e+00] [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([[9.02092681789548, -3.1038128373328874e-32, -1.1127673540134452e-32], [-4.249693176412074e-32, 9.02092681789548, -2.7573576946376907e-18], [1.0875342856225549e-32, -2.7573576946377647e-18, 9.02092681789548]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.41276718e-32 3.70638359e-32 7.41276718e-32] [-2.59446851e-31 7.41276718e-32 3.70638359e-32] [ 7.41276718e-32 -1.48255344e-31 3.70638359e-32] [ 3.70638359e-32 7.41276718e-32 6.48617128e-32] [ 2.77978769e-32 8.10771411e-32 -1.48255344e-31] [ 7.41276718e-32 2.77978769e-32 7.41276718e-32] [-9.78485268e-30 5.93021375e-31 1.18604275e-30] [-9.48834199e-30 5.93021375e-31 1.18604275e-30] [ 1.18604275e-30 5.43792922e-49 -1.77906412e-30] [ 1.18604275e-30 -2.07557481e-30 -5.93021375e-31] [ 5.58736134e-63 -1.18604275e-30 3.62528615e-49] [ 1.18604275e-30 -4.08079434e-63 -1.46303110e-63] [ 3.74524789e-10 3.74524789e-10 3.74524789e-10] [-3.74524789e-10 -3.74524789e-10 3.74524789e-10] [-3.74524789e-10 3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 -3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 3.74524789e-10 -3.74524789e-10] [-3.74524789e-10 -3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 -3.74524789e-10 3.74524789e-10] [-3.74524789e-10 3.74524789e-10 3.74524789e-10] [-3.74524789e-10 -3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 -3.74524789e-10 3.74524789e-10] [-3.74524789e-10 3.74524789e-10 3.74524789e-10] [-3.74524789e-10 -3.74524789e-10 3.74524789e-10] [ 3.74524789e-10 3.74524789e-10 3.74524789e-10] [-3.74524789e-10 3.74524789e-10 -3.74524789e-10] [ 3.74524789e-10 -3.74524789e-10 -3.74524789e-10] [-3.14244966e-42 6.30036506e-11 -2.36041722e-09] [-2.54883840e-42 -6.30036506e-11 -2.36041722e-09] [ 2.54883840e-42 6.30036506e-11 2.36041722e-09] [ 3.14244966e-42 -6.30036506e-11 2.36041722e-09] [-2.36041722e-09 -1.95543546e-29 6.30036506e-11] [-2.36041722e-09 1.89613332e-29 -6.30036506e-11] [ 2.36041722e-09 -1.89613332e-29 6.30036506e-11] [ 2.36041722e-09 1.95543546e-29 -6.30036506e-11] [ 6.30036506e-11 -2.36041722e-09 7.21490675e-28] [-6.30036506e-11 -2.36041722e-09 7.21490675e-28] [ 6.30036506e-11 2.36041722e-09 -7.21490675e-28] [-6.30036506e-11 2.36041722e-09 -7.21490675e-28] [ 6.30036506e-11 -7.21490675e-28 2.36041722e-09] [-6.30036506e-11 -7.21490675e-28 2.36041722e-09] [ 6.30036506e-11 7.21490675e-28 -2.36041722e-09] [-6.30036506e-11 7.21490675e-28 -2.36041722e-09] [ 1.10437991e-41 -2.36041722e-09 -6.30036506e-11] [ 1.11957095e-41 -2.36041722e-09 6.30036506e-11] [-1.11957095e-41 2.36041722e-09 -6.30036506e-11] [-1.10437991e-41 2.36041722e-09 6.30036506e-11] [-2.36041722e-09 6.30036506e-11 -1.92578439e-29] [-2.36041722e-09 -6.30036506e-11 1.92578439e-29] [ 2.36041722e-09 6.30036506e-11 -1.92578439e-29] [ 2.36041722e-09 -6.30036506e-11 1.92578439e-29]] stress = [-1.87502522e-11 -1.87502522e-11 -1.87502522e-11 3.85508794e-29 -3.23129687e-33 7.51086460e-51] energy per atom = -11.917742514978299 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0