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 16:43:52 -455.551540 5.372044 BFGS: 1 16:43:53 -460.844431 4.682205 BFGS: 2 16:43:53 -466.047228 5.117087 BFGS: 3 16:43:54 -470.356311 5.279455 BFGS: 4 16:43:54 -474.197877 5.269033 BFGS: 5 16:43:54 -477.585175 5.082466 BFGS: 6 16:43:55 -480.525203 5.422947 BFGS: 7 16:43:55 -483.149201 6.232392 BFGS: 8 16:43:56 -485.760040 7.717559 BFGS: 9 16:43:56 -488.446555 8.676605 BFGS: 10 16:43:57 -491.159800 9.908591 BFGS: 11 16:43:57 -493.888397 10.671951 BFGS: 12 16:43:57 -496.452312 11.210952 BFGS: 13 16:43:58 -498.791847 11.489261 BFGS: 14 16:43:58 -500.908500 10.988172 BFGS: 15 16:43:59 -502.868028 10.751853 BFGS: 16 16:43:59 -504.696965 9.749666 BFGS: 17 16:44:00 -506.408715 9.339266 BFGS: 18 16:44:00 -507.990407 8.716464 BFGS: 19 16:44:00 -509.446286 8.227853 BFGS: 20 16:44:01 -510.766281 7.503495 BFGS: 21 16:44:01 -511.952529 6.776251 BFGS: 22 16:44:02 -513.019798 6.213917 BFGS: 23 16:44:02 -513.952091 5.353971 BFGS: 24 16:44:03 -514.775347 4.681725 BFGS: 25 16:44:03 -515.481237 3.926862 BFGS: 26 16:44:04 -516.086304 3.201381 BFGS: 27 16:44:04 -516.588586 2.507954 BFGS: 28 16:44:05 -517.003491 1.833062 BFGS: 29 16:44:05 -517.326458 1.287793 BFGS: 30 16:44:05 -517.572045 1.062177 BFGS: 31 16:44:06 -517.739854 0.983546 BFGS: 32 16:44:06 -517.876640 1.066941 BFGS: 33 16:44:07 -518.017661 1.137143 BFGS: 34 16:44:07 -518.155417 1.210305 BFGS: 35 16:44:07 -518.290348 1.264455 BFGS: 36 16:44:08 -518.422971 1.322106 BFGS: 37 16:44:08 -518.553070 1.676819 BFGS: 38 16:44:09 -518.680055 2.046291 BFGS: 39 16:44:09 -518.801856 2.426559 BFGS: 40 16:44:10 -518.917688 2.816481 BFGS: 41 16:44:10 -519.027355 3.212709 BFGS: 42 16:44:10 -519.165634 3.639552 BFGS: 43 16:44:11 -519.734749 4.196144 BFGS: 44 16:44:11 -520.264987 4.823834 BFGS: 45 16:44:12 -520.782726 5.484502 BFGS: 46 16:44:12 -521.292412 6.137018 BFGS: 47 16:44:12 -521.800901 6.761297 BFGS: 48 16:44:13 -522.315670 7.278371 BFGS: 49 16:44:13 -522.862289 7.551235 BFGS: 50 16:44:14 -523.444895 7.250203 BFGS: 51 16:44:14 -523.939535 6.529001 BFGS: 52 16:44:15 -524.436787 5.748579 BFGS: 53 16:44:15 -524.956054 5.109483 BFGS: 54 16:44:15 -525.503563 4.815193 BFGS: 55 16:44:16 -526.081867 4.439526 BFGS: 56 16:44:16 -526.551223 4.075642 BFGS: 57 16:44:17 -526.945673 3.753292 BFGS: 58 16:44:17 -527.292607 3.436161 BFGS: 59 16:44:17 -527.597337 3.120531 BFGS: 60 16:44:18 -527.875602 2.796832 BFGS: 61 16:44:18 -528.120962 2.526264 BFGS: 62 16:44:19 -528.349080 2.216147 BFGS: 63 16:44:19 -528.547606 1.987097 BFGS: 64 16:44:19 -528.731914 1.702299 BFGS: 65 16:44:20 -528.891988 1.480976 BFGS: 66 16:44:20 -529.037034 1.233100 BFGS: 67 16:44:21 -529.162818 1.017946 BFGS: 68 16:44:21 -529.273279 0.857354 BFGS: 69 16:44:21 -529.366273 0.717933 BFGS: 70 16:44:22 -529.443163 0.555943 BFGS: 71 16:44:22 -529.503644 0.535141 BFGS: 72 16:44:23 -529.545720 0.670102 BFGS: 73 16:44:23 -529.571376 0.701499 BFGS: 74 16:44:24 -529.605775 0.476727 BFGS: 75 16:44:24 -529.617644 0.338451 BFGS: 76 16:44:24 -529.622207 0.308422 BFGS: 77 16:44:25 -529.627268 0.221103 BFGS: 78 16:44:25 -529.631394 0.190955 BFGS: 79 16:44:26 -529.634572 0.169471 BFGS: 80 16:44:26 -529.637162 0.091715 BFGS: 81 16:44:27 -529.641089 0.092279 BFGS: 82 16:44:27 -529.645580 0.152879 BFGS: 83 16:44:27 -529.649093 0.154755 BFGS: 84 16:44:28 -529.650293 0.099115 BFGS: 85 16:44:28 -529.650614 0.054159 BFGS: 86 16:44:29 -529.650751 0.026561 BFGS: 87 16:44:29 -529.650839 0.015992 BFGS: 88 16:44:30 -529.650873 0.007283 BFGS: 89 16:44:30 -529.650882 0.003407 BFGS: 90 16:44:30 -529.650885 0.001612 BFGS: 91 16:44:31 -529.650885 0.000611 BFGS: 92 16:44:31 -529.650885 0.000167 BFGS: 93 16:44:32 -529.650885 0.000053 BFGS: 94 16:44:32 -529.650885 0.000018 BFGS: 95 16:44:33 -529.650885 0.000002 BFGS: 96 16:44:33 -529.650885 0.000000 BFGS: 97 16:44:33 -529.650885 0.000000 BFGS: 98 16:44:34 -529.650885 0.000000 BFGS: 99 16:44:34 -529.650885 0.000000 Minimization converged after 99 steps. Maximum force component: 6.630298381375388e-09 eV/Angstrom Maximum stress component: 2.0585717297286392e-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 = [[0.00000000e+00 1.16536330e-33 2.50000000e-01] [9.00898870e-35 3.78743071e-33 7.50000000e-01] [1.82789280e-34 0.00000000e+00 1.51354949e-68] [0.00000000e+00 2.03938577e-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] [0.00000000e+00 5.00000000e-01 4.58466050e-01] [5.00000000e-01 2.47639700e-33 5.41533950e-01] [1.58750512e-34 5.00000000e-01 9.58466050e-01] [5.00000000e-01 1.91192416e-34 4.15339501e-02] [0.00000000e+00 5.00000000e-01 2.02865604e-01] [5.00000000e-01 4.66145318e-33 7.97134396e-01] [8.14378813e-35 5.00000000e-01 7.02865604e-01] [5.00000000e-01 2.40356180e-33 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([[5.288458838759305, 8.656344065175303e-36, 2.7661065040657065e-36], [7.566231831566043e-36, 5.288458838759307, -2.4063589344396793e-18], [3.97915986429257e-37, -9.461008331271993e-18, 17.154670658156913]]) forces = [[ 4.17185843e-30 2.08592921e-30 -9.49141244e-49] [-4.17185843e-30 4.17185843e-30 -8.45790564e-31] [ 1.49217612e-66 1.04296461e-30 -4.74570622e-49] [-2.98435225e-66 -2.08592921e-30 9.49141244e-49] [ 4.43434784e-47 -1.05432813e-27 1.91170447e-09] [ 1.04296461e-30 1.05015627e-27 -1.91170447e-09] [ 4.43434784e-47 -1.05432813e-27 1.91170447e-09] [-1.04296461e-30 1.05015627e-27 -1.91170447e-09] [ 1.53794950e-46 -3.65668974e-27 6.63029838e-09] [-1.53794950e-46 3.65590752e-27 -6.63029838e-09] [ 1.53794950e-46 -3.65766752e-27 6.63029838e-09] [-1.53794950e-46 3.65564678e-27 -6.63029838e-09] [-3.33748674e-29 -2.59806221e-27 4.69566946e-09] [-1.08919721e-46 2.58971850e-27 -4.69566946e-09] [ 1.66874337e-29 -2.59806221e-27 4.69566946e-09] [-1.08919721e-46 2.58971850e-27 -4.69566946e-09] [ 2.84336894e-10 2.84336894e-10 -1.29379210e-28] [-2.84336894e-10 -2.84336894e-10 1.29379210e-28] [ 2.84336894e-10 -2.84336894e-10 1.29379210e-28] [-2.84336894e-10 2.84336894e-10 -1.22612885e-28] [-5.21813987e-10 -6.19832761e-09 -4.07582717e-10] [ 5.21813987e-10 6.19832761e-09 -4.07582717e-10] [-6.19832761e-09 5.21813987e-10 4.07582717e-10] [ 6.19832761e-09 -5.21813987e-10 4.07582717e-10] [-5.21813987e-10 6.19832761e-09 -4.07582717e-10] [ 5.21813987e-10 -6.19832761e-09 -4.07582717e-10] [-6.19832761e-09 -5.21813987e-10 4.07582717e-10] [ 6.19832761e-09 5.21813987e-10 4.07582717e-10] [ 4.93138512e-09 3.79755315e-10 -3.10506636e-09] [-4.93138512e-09 -3.79755315e-10 -3.10506636e-09] [ 3.79755315e-10 -4.93138512e-09 3.10506636e-09] [-3.79755315e-10 4.93138512e-09 3.10506636e-09] [ 4.93138512e-09 -3.79755315e-10 -3.10506636e-09] [-4.93138512e-09 3.79755315e-10 -3.10506636e-09] [ 3.79755315e-10 4.93138512e-09 3.10506636e-09] [-3.79755315e-10 -4.93138512e-09 3.10506636e-09] [-5.57045344e-09 -6.44033767e-10 1.17665861e-09] [ 5.57045344e-09 6.44033767e-10 1.17665861e-09] [-6.44033767e-10 5.57045344e-09 -1.17665861e-09] [ 6.44033767e-10 -5.57045344e-09 -1.17665861e-09] [-5.57045344e-09 6.44033767e-10 1.17665861e-09] [ 5.57045344e-09 -6.44033767e-10 1.17665861e-09] [-6.44033767e-10 -5.57045344e-09 -1.17665861e-09] [ 6.44033767e-10 5.57045344e-09 -1.17665861e-09]] stress = [-2.64721236e-11 -2.64721236e-11 2.05857173e-10 -7.41360581e-26 5.08577307e-47 -2.03238686e-62] 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