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 17:10:36 -124.291605 1.739920 BFGS: 1 17:10:36 -124.638094 1.215909 BFGS: 2 17:10:37 -124.899726 0.997990 BFGS: 3 17:10:38 -124.962996 0.904248 BFGS: 4 17:10:38 -125.079355 0.691739 BFGS: 5 17:10:39 -125.153818 0.493407 BFGS: 6 17:10:39 -125.197470 0.308657 BFGS: 7 17:10:40 -125.219297 0.220180 BFGS: 8 17:10:41 -125.227535 0.193114 BFGS: 9 17:10:41 -125.238507 0.140725 BFGS: 10 17:10:42 -125.245334 0.125366 BFGS: 11 17:10:42 -125.248320 0.115067 BFGS: 12 17:10:43 -125.249567 0.097391 BFGS: 13 17:10:44 -125.250338 0.085391 BFGS: 14 17:10:44 -125.251037 0.078348 BFGS: 15 17:10:45 -125.251674 0.073761 BFGS: 16 17:10:45 -125.252341 0.067393 BFGS: 17 17:10:46 -125.253047 0.054057 BFGS: 18 17:10:46 -125.253644 0.040548 BFGS: 19 17:10:47 -125.254049 0.040065 BFGS: 20 17:10:47 -125.254306 0.031946 BFGS: 21 17:10:48 -125.254473 0.018498 BFGS: 22 17:10:49 -125.254554 0.014666 BFGS: 23 17:10:49 -125.254579 0.013495 BFGS: 24 17:10:50 -125.254588 0.014978 BFGS: 25 17:10:50 -125.254600 0.015852 BFGS: 26 17:10:51 -125.254625 0.016050 BFGS: 27 17:10:52 -125.254671 0.019820 BFGS: 28 17:10:52 -125.254740 0.024719 BFGS: 29 17:10:53 -125.254805 0.019603 BFGS: 30 17:10:54 -125.254837 0.008531 BFGS: 31 17:10:55 -125.254846 0.004547 BFGS: 32 17:10:55 -125.254849 0.003342 BFGS: 33 17:10:56 -125.254851 0.003740 BFGS: 34 17:10:56 -125.254854 0.004122 BFGS: 35 17:10:57 -125.254857 0.004394 BFGS: 36 17:10:57 -125.254863 0.006767 BFGS: 37 17:10:58 -125.254875 0.009624 BFGS: 38 17:10:58 -125.254891 0.010179 BFGS: 39 17:10:59 -125.254904 0.006196 BFGS: 40 17:10:59 -125.254907 0.001793 BFGS: 41 17:10:59 -125.254908 0.000224 BFGS: 42 17:11:00 -125.254908 0.000029 BFGS: 43 17:11:00 -125.254908 0.000015 BFGS: 44 17:11:01 -125.254908 0.000012 BFGS: 45 17:11:01 -125.254908 0.000006 BFGS: 46 17:11:02 -125.254908 0.000002 BFGS: 47 17:11:02 -125.254908 0.000000 BFGS: 48 17:11:02 -125.254908 0.000000 BFGS: 49 17:11:03 -125.254908 0.000000 BFGS: 50 17:11:03 -125.254908 0.000000 BFGS: 51 17:11:04 -125.254908 0.000000 Minimization converged after 51 steps. Maximum force component: 4.84380103605624e-09 eV/Angstrom Maximum stress component: 9.173341527472625e-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([[8.950027294528931, 3.095124142983697e-36, 0.0], [2.1065666050088783e-37, 2.506522457242543, 0.0], [0.0, 0.0, 4.0586585973931575]]) forces = [[-1.08731875e-10 -3.76019692e-47 1.92934914e-09] [ 1.08731875e-10 3.76019692e-47 1.92934914e-09] [ 1.08731875e-10 3.76019692e-47 -1.92934914e-09] [-1.08731875e-10 -2.46196719e-32 -1.92934914e-09] [-1.66530986e-09 -5.75902239e-46 6.32933083e-10] [ 1.66530986e-09 -1.23581098e-31 6.32933083e-10] [ 1.66530986e-09 5.75902239e-46 -6.32933083e-10] [-1.66530986e-09 3.08952746e-32 -6.32933083e-10] [ 3.38017740e-09 -1.23581098e-31 4.84380104e-09] [-3.38017740e-09 6.17905492e-32 4.84380104e-09] [-3.38017740e-09 -1.16894266e-45 -4.84380104e-09] [ 3.38017740e-09 -1.23581098e-31 -4.84380104e-09] [-4.29410065e-09 -1.48499822e-45 -1.59473321e-09] [ 4.29410065e-09 1.48499822e-45 -1.59473321e-09] [ 4.29410065e-09 1.48499822e-45 1.59473321e-09] [-4.29410065e-09 -1.48499822e-45 1.59473321e-09]] stress = [-5.57252186e-10 2.17212171e-11 -9.17334153e-10 0.00000000e+00 0.00000000e+00 8.79112555e-33] energy per atom = -0.5147064628877613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0