element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:57:47 -124.291605 1.7399 BFGS: 1 16:57:47 -124.638094 1.2159 BFGS: 2 16:57:47 -124.899726 0.9980 BFGS: 3 16:57:48 -124.962996 0.9042 BFGS: 4 16:57:48 -125.079355 0.6917 BFGS: 5 16:57:49 -125.153818 0.4934 BFGS: 6 16:57:49 -125.197470 0.3087 BFGS: 7 16:57:49 -125.219297 0.2202 BFGS: 8 16:57:50 -125.227535 0.1931 BFGS: 9 16:57:50 -125.238507 0.1407 BFGS: 10 16:57:51 -125.245334 0.1254 BFGS: 11 16:57:51 -125.248320 0.1151 BFGS: 12 16:57:51 -125.249567 0.0974 BFGS: 13 16:57:52 -125.250338 0.0854 BFGS: 14 16:57:52 -125.251037 0.0783 BFGS: 15 16:57:53 -125.251674 0.0738 BFGS: 16 16:57:53 -125.252341 0.0674 BFGS: 17 16:57:53 -125.253047 0.0541 BFGS: 18 16:57:54 -125.253644 0.0405 BFGS: 19 16:57:54 -125.254049 0.0401 BFGS: 20 16:57:54 -125.254306 0.0319 BFGS: 21 16:57:55 -125.254473 0.0185 BFGS: 22 16:57:55 -125.254554 0.0147 BFGS: 23 16:57:56 -125.254579 0.0135 BFGS: 24 16:57:56 -125.254588 0.0150 BFGS: 25 16:57:56 -125.254600 0.0159 BFGS: 26 16:57:57 -125.254625 0.0161 BFGS: 27 16:57:57 -125.254671 0.0198 BFGS: 28 16:57:58 -125.254740 0.0247 BFGS: 29 16:57:58 -125.254805 0.0196 BFGS: 30 16:57:58 -125.254837 0.0085 BFGS: 31 16:57:59 -125.254846 0.0045 BFGS: 32 16:57:59 -125.254849 0.0033 BFGS: 33 16:58:00 -125.254851 0.0037 BFGS: 34 16:58:00 -125.254854 0.0041 BFGS: 35 16:58:00 -125.254857 0.0044 BFGS: 36 16:58:01 -125.254863 0.0068 BFGS: 37 16:58:01 -125.254875 0.0096 BFGS: 38 16:58:01 -125.254891 0.0102 BFGS: 39 16:58:02 -125.254904 0.0062 BFGS: 40 16:58:02 -125.254907 0.0018 BFGS: 41 16:58:03 -125.254908 0.0002 BFGS: 42 16:58:03 -125.254908 0.0000 BFGS: 43 16:58:04 -125.254908 0.0000 BFGS: 44 16:58:04 -125.254908 0.0000 BFGS: 45 16:58:04 -125.254908 0.0000 BFGS: 46 16:58:05 -125.254908 0.0000 BFGS: 47 16:58:05 -125.254908 0.0000 BFGS: 48 16:58:06 -125.254908 0.0000 BFGS: 49 16:58:06 -125.254908 0.0000 BFGS: 50 16:58:06 -125.254908 0.0000 BFGS: 51 16:58:07 -125.254908 0.0000 Minimization converged after 51 steps. Maximum force component: 4.843806874515803e-09 eV/Angstrom Maximum stress component: 9.173355769591011e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.8001872 0.25 0.05087805] [0.6998128 0.75 0.55087805] [0.1998128 0.75 0.94912195] [0.3001872 0.25 0.44912195] [0.20102393 0.25 0.72493384] [0.29897607 0.75 0.22493384] [0.79897607 0.75 0.27506616] [0.70102393 0.25 0.77506616] [0.51604836 0.25 0.91554598] [0.98395164 0.75 0.41554598] [0.48395164 0.75 0.08445402] [0.01604836 0.25 0.58445402] [0.46583679 0.25 0.57527718] [0.03416321 0.75 0.07527718] [0.53416321 0.75 0.42472282] [0.96583679 0.25 0.92472282]] cellpar = Cell([[8.950027294528923, -3.0500763176439734e-37, 0.0], [2.2269023938387474e-36, 2.5065224572425433, 0.0], [0.0, 0.0, 4.058658597393158]]) forces = [[-1.08743976e-10 1.23581098e-31 1.92933931e-09] [ 1.08743976e-10 -9.26858238e-32 1.92933931e-09] [ 1.08743976e-10 1.23581098e-31 -1.92933931e-09] [-1.08743976e-10 3.70588171e-48 -1.92933931e-09] [-1.66529944e-09 5.67516748e-47 6.32918010e-10] [ 1.66529944e-09 -5.67516748e-47 6.32918010e-10] [ 1.66529944e-09 -9.26858238e-32 -6.32918010e-10] [-1.66529944e-09 9.26858238e-32 -6.32918010e-10] [ 3.38017042e-09 2.47162197e-31 4.84380687e-09] [-3.38017042e-09 2.47162197e-31 4.84380687e-09] [-3.38017042e-09 -2.78057471e-31 -4.84380687e-09] [ 3.38017042e-09 -2.47162197e-31 -4.84380687e-09] [-4.29409601e-09 -1.85371648e-31 -1.59472958e-09] [ 4.29409601e-09 -1.46338331e-46 -1.59472958e-09] [ 4.29409601e-09 2.47162197e-31 1.59472958e-09] [-4.29409601e-09 1.46338331e-46 1.59472958e-09]] stress = [-5.57254829e-10 2.17191174e-11 -9.17335577e-10 0.00000000e+00 0.00000000e+00 8.79112555e-33] energy per atom = -0.5147064628877631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0