element(s): ['Mn', 'Si'] AFLOW prototype label: A4B7_tP44_116_ach2i_e3j Parameter names: ['a', 'c/a', 'x3', 'z4', 'z5', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4832', '3.158247', '0.33468944', '0.12996403', '0.43522288', '0.19183454', '0.15520085', '0.19839266', '0.113263', '0.32237223', '0.84163371', '0.18279774', '0.34671435', '0.22970067', '0.96086284'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.25 ] [0. 0. 0. ] [0.5 0.5 0.12996403] [0. 0.5 0.43522288] [0. 0.5 0.19183454] [0.33468944 0.33468944 0.25 ] [0.15520085 0.19839266 0.113263 ] [0.32237223 0.84163371 0.18279774] [0.34671435 0.22970067 0.96086284]] spacegroup = 116 cell = [[5.4832, 0, 0], [0, 5.4832, 0], [0, 0, 17.3173]] ========================================= Step Time Energy fmax BFGS: 0 16:44:43 -455.551540 5.372044 BFGS: 1 16:44:43 -460.844431 4.682205 BFGS: 2 16:44:44 -466.047228 5.117087 BFGS: 3 16:44:44 -470.356311 5.279455 BFGS: 4 16:44:44 -474.197877 5.269033 BFGS: 5 16:44:44 -477.585175 5.082466 BFGS: 6 16:44:44 -480.525203 5.422947 BFGS: 7 16:44:44 -483.149201 6.232392 BFGS: 8 16:44:44 -485.760040 7.717559 BFGS: 9 16:44:45 -488.446555 8.676605 BFGS: 10 16:44:45 -491.159800 9.908591 BFGS: 11 16:44:45 -493.888397 10.671951 BFGS: 12 16:44:46 -496.452312 11.210952 BFGS: 13 16:44:46 -498.791847 11.489261 BFGS: 14 16:44:47 -500.908500 10.988172 BFGS: 15 16:44:47 -502.868028 10.751853 BFGS: 16 16:44:48 -504.696965 9.749666 BFGS: 17 16:44:49 -506.408715 9.339266 BFGS: 18 16:44:50 -507.990407 8.716464 BFGS: 19 16:44:50 -509.446286 8.227853 BFGS: 20 16:44:51 -510.766281 7.503495 BFGS: 21 16:44:51 -511.952529 6.776251 BFGS: 22 16:44:51 -513.019798 6.213917 BFGS: 23 16:44:51 -513.952091 5.353971 BFGS: 24 16:44:52 -514.775347 4.681725 BFGS: 25 16:44:52 -515.481237 3.926862 BFGS: 26 16:44:53 -516.086304 3.201381 BFGS: 27 16:44:53 -516.588586 2.507954 BFGS: 28 16:44:54 -517.003491 1.833062 BFGS: 29 16:44:54 -517.326458 1.287793 BFGS: 30 16:44:55 -517.572045 1.062177 BFGS: 31 16:44:55 -517.739854 0.983546 BFGS: 32 16:44:56 -517.876640 1.066941 BFGS: 33 16:44:56 -518.017661 1.137143 BFGS: 34 16:44:57 -518.155417 1.210305 BFGS: 35 16:44:57 -518.290348 1.264455 BFGS: 36 16:44:57 -518.422971 1.322106 BFGS: 37 16:44:57 -518.553070 1.676819 BFGS: 38 16:44:57 -518.680055 2.046291 BFGS: 39 16:44:58 -518.801856 2.426559 BFGS: 40 16:44:58 -518.917688 2.816481 BFGS: 41 16:44:59 -519.027355 3.212709 BFGS: 42 16:45:00 -519.165634 3.639552 BFGS: 43 16:45:01 -519.734748 4.196144 BFGS: 44 16:45:01 -520.264987 4.823834 BFGS: 45 16:45:02 -520.782725 5.484502 BFGS: 46 16:45:02 -521.292412 6.137018 BFGS: 47 16:45:02 -521.800901 6.761296 BFGS: 48 16:45:02 -522.315670 7.278371 BFGS: 49 16:45:03 -522.862289 7.551235 BFGS: 50 16:45:03 -523.444895 7.250203 BFGS: 51 16:45:04 -523.939535 6.529002 BFGS: 52 16:45:04 -524.436787 5.748579 BFGS: 53 16:45:04 -524.956054 5.109483 BFGS: 54 16:45:05 -525.503563 4.815194 BFGS: 55 16:45:05 -526.081866 4.439527 BFGS: 56 16:45:06 -526.551222 4.075643 BFGS: 57 16:45:06 -526.945672 3.753293 BFGS: 58 16:45:07 -527.292607 3.436162 BFGS: 59 16:45:07 -527.597336 3.120532 BFGS: 60 16:45:07 -527.875601 2.796833 BFGS: 61 16:45:08 -528.120961 2.526265 BFGS: 62 16:45:09 -528.349079 2.216148 BFGS: 63 16:45:10 -528.547606 1.987097 BFGS: 64 16:45:10 -528.731913 1.702300 BFGS: 65 16:45:11 -528.891988 1.480977 BFGS: 66 16:45:12 -529.037034 1.233101 BFGS: 67 16:45:12 -529.162818 1.017946 BFGS: 68 16:45:13 -529.273279 0.857354 BFGS: 69 16:45:13 -529.366273 0.717933 BFGS: 70 16:45:13 -529.443163 0.555943 BFGS: 71 16:45:13 -529.503644 0.535141 BFGS: 72 16:45:13 -529.545720 0.670103 BFGS: 73 16:45:13 -529.571375 0.701499 BFGS: 74 16:45:13 -529.605775 0.476727 BFGS: 75 16:45:13 -529.617644 0.338451 BFGS: 76 16:45:14 -529.622207 0.308422 BFGS: 77 16:45:14 -529.627268 0.221103 BFGS: 78 16:45:15 -529.631394 0.190955 BFGS: 79 16:45:15 -529.634572 0.169471 BFGS: 80 16:45:15 -529.637162 0.091715 BFGS: 81 16:45:16 -529.641089 0.092279 BFGS: 82 16:45:16 -529.645580 0.152879 BFGS: 83 16:45:17 -529.649093 0.154755 BFGS: 84 16:45:17 -529.650293 0.099115 BFGS: 85 16:45:18 -529.650614 0.054159 BFGS: 86 16:45:18 -529.650751 0.026561 BFGS: 87 16:45:19 -529.650839 0.015992 BFGS: 88 16:45:19 -529.650873 0.007283 BFGS: 89 16:45:20 -529.650882 0.003407 BFGS: 90 16:45:20 -529.650885 0.001612 BFGS: 91 16:45:21 -529.650885 0.000611 BFGS: 92 16:45:21 -529.650885 0.000167 BFGS: 93 16:45:22 -529.650885 0.000053 BFGS: 94 16:45:22 -529.650885 0.000018 BFGS: 95 16:45:22 -529.650885 0.000002 BFGS: 96 16:45:22 -529.650885 0.000000 BFGS: 97 16:45:23 -529.650885 0.000000 BFGS: 98 16:45:23 -529.650885 0.000000 BFGS: 99 16:45:23 -529.650885 0.000000 Minimization converged after 99 steps. Maximum force component: 6.630276439437513e-09 eV/Angstrom Maximum stress component: 2.0586421472055912e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', '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 = [[1.30292115e-34 5.82681648e-34 2.50000000e-01] [0.00000000e+00 1.16536330e-33 7.50000000e-01] [2.77598868e-34 0.00000000e+00 0.00000000e+00] [7.14406921e-35 1.16536330e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.94164702e-02] [5.00000000e-01 5.00000000e-01 9.20583530e-01] [5.00000000e-01 5.00000000e-01 5.79416470e-01] [5.00000000e-01 5.00000000e-01 4.20583530e-01] [2.36482924e-34 5.00000000e-01 4.58466050e-01] [5.00000000e-01 0.00000000e+00 5.41533950e-01] [0.00000000e+00 5.00000000e-01 9.58466050e-01] [5.00000000e-01 8.74022472e-34 4.15339501e-02] [4.34862495e-34 5.00000000e-01 2.02865604e-01] [5.00000000e-01 0.00000000e+00 7.97134396e-01] [0.00000000e+00 5.00000000e-01 7.02865604e-01] [5.00000000e-01 0.00000000e+00 2.97134396e-01] [3.61304138e-01 3.61304138e-01 2.50000000e-01] [6.38695862e-01 6.38695862e-01 2.50000000e-01] [3.61304138e-01 6.38695862e-01 7.50000000e-01] [6.38695862e-01 3.61304138e-01 7.50000000e-01] [2.41364882e-01 1.70925314e-01 1.41654026e-01] [7.58635118e-01 8.29074686e-01 1.41654026e-01] [1.70925314e-01 7.58635118e-01 8.58345974e-01] [8.29074686e-01 2.41364882e-01 8.58345974e-01] [2.41364882e-01 8.29074686e-01 6.41654026e-01] [7.58635118e-01 1.70925314e-01 6.41654026e-01] [1.70925314e-01 2.41364882e-01 3.58345974e-01] [8.29074686e-01 7.58635118e-01 3.58345974e-01] [3.47115129e-01 7.94716715e-01 1.80430782e-01] [6.52884871e-01 2.05283285e-01 1.80430782e-01] [7.94716715e-01 6.52884871e-01 8.19569218e-01] [2.05283285e-01 3.47115129e-01 8.19569218e-01] [3.47115129e-01 2.05283285e-01 6.80430782e-01] [6.52884871e-01 7.94716715e-01 6.80430782e-01] [7.94716715e-01 3.47115129e-01 3.19569218e-01] [2.05283285e-01 6.52884871e-01 3.19569218e-01] [3.16152098e-01 1.00357922e-01 9.14962181e-01] [6.83847902e-01 8.99642078e-01 9.14962181e-01] [1.00357922e-01 6.83847902e-01 8.50378190e-02] [8.99642078e-01 3.16152098e-01 8.50378190e-02] [3.16152098e-01 8.99642078e-01 4.14962181e-01] [6.83847902e-01 1.00357922e-01 4.14962181e-01] [1.00357922e-01 3.16152098e-01 5.85037819e-01] [8.99642078e-01 6.83847902e-01 5.85037819e-01]] cellpar = Cell([[5.288458838759311, -2.2947954914814818e-35, -6.067598735780407e-37], [-4.335821977385729e-36, 5.288458838759304, -1.9358687925471292e-17], [-1.971193479814045e-35, -6.405723731913439e-17, 17.154670658156917]]) forces = [[-4.31503874e-66 5.21482303e-31 3.38316226e-30] [ 8.20253242e-66 -5.21482303e-31 -6.76632451e-30] [ 1.04296461e-30 -4.52568612e-66 -1.19662286e-67] [-1.04296461e-30 4.52568612e-66 1.19662286e-67] [-2.19665574e-45 -7.13840114e-27 1.91167970e-09] [ 2.19665574e-45 7.13859669e-27 -1.91167970e-09] [-2.19665574e-45 -7.13840114e-27 1.91167970e-09] [ 2.19665574e-45 7.13735817e-27 -1.91167970e-09] [-7.61865847e-45 -2.47555007e-26 6.63027644e-09] [ 7.61865847e-45 2.47581081e-26 -6.63027644e-09] [-7.61865847e-45 -2.47560222e-26 6.63027644e-09] [ 7.61865847e-45 2.47581081e-26 -6.63027644e-09] [ 8.34371685e-30 -1.75384072e-26 4.69570724e-09] [ 5.39570107e-45 1.75342354e-26 -4.69570724e-09] [-8.34371685e-30 -1.75342354e-26 4.69570724e-09] [ 5.39570107e-45 1.75342354e-26 -4.69570724e-09] [ 2.84290148e-10 2.84290148e-10 -1.04065937e-27] [-2.84290148e-10 -2.84290148e-10 1.04065937e-27] [ 2.84290148e-10 -2.84290148e-10 1.05419202e-27] [-2.84290148e-10 2.84290148e-10 -1.01359407e-27] [-5.21891457e-10 -6.19842645e-09 -4.07641039e-10] [ 5.21891457e-10 6.19842645e-09 -4.07641039e-10] [-6.19842645e-09 5.21891457e-10 4.07641039e-10] [ 6.19842645e-09 -5.21891457e-10 4.07641039e-10] [-5.21891457e-10 6.19842645e-09 -4.07641039e-10] [ 5.21891457e-10 -6.19842645e-09 -4.07641039e-10] [-6.19842645e-09 -5.21891457e-10 4.07641039e-10] [ 6.19842645e-09 5.21891457e-10 4.07641039e-10] [ 4.93131891e-09 3.79892083e-10 -3.10506467e-09] [-4.93131891e-09 -3.79892083e-10 -3.10506467e-09] [ 3.79892083e-10 -4.93131891e-09 3.10506467e-09] [-3.79892083e-10 4.93131891e-09 3.10506467e-09] [ 4.93131891e-09 -3.79892083e-10 -3.10506467e-09] [-4.93131891e-09 3.79892083e-10 -3.10506467e-09] [ 3.79892083e-10 4.93131891e-09 3.10506467e-09] [-3.79892083e-10 -4.93131891e-09 3.10506467e-09] [-5.57054186e-09 -6.44233494e-10 1.17664776e-09] [ 5.57054186e-09 6.44233494e-10 1.17664776e-09] [-6.44233494e-10 5.57054186e-09 -1.17664776e-09] [ 6.44233494e-10 -5.57054186e-09 -1.17664776e-09] [-5.57054186e-09 6.44233494e-10 1.17664776e-09] [ 5.57054186e-09 -6.44233494e-10 1.17664776e-09] [-6.44233494e-10 -5.57054186e-09 -1.17664776e-09] [ 6.44233494e-10 5.57054186e-09 -1.17664776e-09]] stress = [-2.64641253e-11 -2.64641253e-11 2.05864215e-10 -4.68376206e-26 8.69538710e-33 -1.93076379e-48] energy per atom = -12.037520117627652 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0