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_2019v2_C__MO_956135237832_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 -123.152282 1.2212 BFGS: 1 16:57:47 -123.302204 0.8415 BFGS: 2 16:57:47 -123.423693 0.3375 BFGS: 3 16:57:48 -123.432628 0.2882 BFGS: 4 16:57:48 -123.452722 0.2457 BFGS: 5 16:57:48 -123.455769 0.2274 BFGS: 6 16:57:49 -123.465720 0.1524 BFGS: 7 16:57:49 -123.472113 0.1277 BFGS: 8 16:57:50 -123.477166 0.1042 BFGS: 9 16:57:50 -123.480286 0.1252 BFGS: 10 16:57:50 -123.483432 0.1196 BFGS: 11 16:57:51 -123.486074 0.1172 BFGS: 12 16:57:51 -123.487818 0.1101 BFGS: 13 16:57:51 -123.488494 0.1036 BFGS: 14 16:57:52 -123.488939 0.0972 BFGS: 15 16:57:52 -123.489649 0.0850 BFGS: 16 16:57:53 -123.490572 0.0670 BFGS: 17 16:57:53 -123.491573 0.0591 BFGS: 18 16:57:54 -123.492431 0.0461 BFGS: 19 16:57:54 -123.493173 0.0526 BFGS: 20 16:57:55 -123.493800 0.0429 BFGS: 21 16:57:55 -123.494200 0.0440 BFGS: 22 16:57:56 -123.494379 0.0435 BFGS: 23 16:57:56 -123.494490 0.0419 BFGS: 24 16:57:56 -123.494621 0.0392 BFGS: 25 16:57:57 -123.494794 0.0346 BFGS: 26 16:57:57 -123.494995 0.0332 BFGS: 27 16:57:58 -123.495181 0.0339 BFGS: 28 16:57:58 -123.495329 0.0251 BFGS: 29 16:57:59 -123.495434 0.0165 BFGS: 30 16:57:59 -123.495501 0.0176 BFGS: 31 16:58:00 -123.495540 0.0112 BFGS: 32 16:58:00 -123.495559 0.0117 BFGS: 33 16:58:00 -123.495570 0.0114 BFGS: 34 16:58:01 -123.495582 0.0105 BFGS: 35 16:58:01 -123.495601 0.0108 BFGS: 36 16:58:01 -123.495635 0.0123 BFGS: 37 16:58:02 -123.495683 0.0115 BFGS: 38 16:58:02 -123.495723 0.0097 BFGS: 39 16:58:03 -123.495741 0.0063 BFGS: 40 16:58:03 -123.495747 0.0045 BFGS: 41 16:58:03 -123.495750 0.0024 BFGS: 42 16:58:04 -123.495751 0.0008 BFGS: 43 16:58:04 -123.495751 0.0003 BFGS: 44 16:58:05 -123.495751 0.0000 BFGS: 45 16:58:05 -123.495751 0.0000 BFGS: 46 16:58:05 -123.495751 0.0000 BFGS: 47 16:58:06 -123.495751 0.0000 BFGS: 48 16:58:06 -123.495751 0.0000 BFGS: 49 16:58:07 -123.495751 0.0000 Minimization converged after 49 steps. Maximum force component: 1.8132904630151658e-09 eV/Angstrom Maximum stress component: 1.4337035064330684e-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 = [[0.80071142 0.25 0.0617966 ] [0.69928858 0.75 0.5617966 ] [0.19928858 0.75 0.9382034 ] [0.30071142 0.25 0.4382034 ] [0.19704223 0.25 0.71442393] [0.30295777 0.75 0.21442393] [0.80295777 0.75 0.28557607] [0.69704223 0.25 0.78557607] [0.51898852 0.25 0.91065171] [0.98101148 0.75 0.41065171] [0.48101148 0.75 0.08934829] [0.01898852 0.25 0.58934829] [0.46327912 0.25 0.57040114] [0.03672088 0.75 0.07040114] [0.53672088 0.75 0.42959886] [0.96327912 0.25 0.92959886]] cellpar = Cell([[9.162409476562194, -1.326787559901442e-36, 0.0], [-2.2204562630957613e-37, 2.5613477104001183, 0.0], [0.0, 0.0, 4.104658034446373]]) forces = [[ 1.13748241e-09 -1.26284192e-31 -7.50022023e-11] [-1.13748241e-09 6.31420960e-32 -7.50022023e-11] [-1.13748241e-09 3.15710480e-32 7.50022023e-11] [ 1.13748241e-09 1.26284192e-31 7.50022023e-11] [-1.60389431e-09 2.32256267e-46 -8.42483671e-10] [ 1.60389431e-09 -2.32256267e-46 -8.42483671e-10] [ 1.60389431e-09 -6.31420960e-32 8.42483671e-10] [-1.60389431e-09 2.32256267e-46 8.42483671e-10] [ 1.38841712e-09 1.26284192e-31 -1.81329046e-09] [-1.38841712e-09 3.15710480e-32 -1.81329046e-09] [-1.38841712e-09 -2.52568384e-31 1.81329046e-09] [ 1.38841712e-09 3.47281528e-31 1.81329046e-09] [-4.12309454e-10 3.15710480e-32 -1.17977101e-10] [ 4.12309454e-10 3.15710480e-32 -1.17977101e-10] [ 4.12309454e-10 -6.61018818e-32 1.17977101e-10] [-4.12309454e-10 1.26284192e-31 1.17977101e-10]] stress = [ 1.43370351e-10 8.19163186e-11 1.32956111e-11 0.00000000e+00 0.00000000e+00 -8.40353873e-33] energy per atom = -0.3559259935969932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0