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: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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 16:08:50 -64.060338 28.174434 BFGS: 1 16:08:50 -75.825440 17.743386 BFGS: 2 16:08:50 -78.511647 15.366844 BFGS: 3 16:08:50 -80.599132 13.647408 BFGS: 4 16:08:50 -82.170902 11.450844 BFGS: 5 16:08:50 -83.427803 9.600955 BFGS: 6 16:08:50 -84.527782 8.813929 BFGS: 7 16:08:50 -85.480671 7.806747 BFGS: 8 16:08:50 -86.230315 6.832694 BFGS: 9 16:08:50 -86.821483 5.853301 BFGS: 10 16:08:50 -87.293883 4.897235 BFGS: 11 16:08:50 -87.675808 3.954064 BFGS: 12 16:08:50 -87.988462 3.172530 BFGS: 13 16:08:50 -88.243116 2.130870 BFGS: 14 16:08:50 -88.448528 1.725784 BFGS: 15 16:08:50 -88.647219 1.338782 BFGS: 16 16:08:50 -88.826435 1.202218 BFGS: 17 16:08:50 -88.988918 1.269301 BFGS: 18 16:08:50 -89.140774 1.253686 BFGS: 19 16:08:50 -89.282280 1.206354 BFGS: 20 16:08:50 -89.410347 1.144969 BFGS: 21 16:08:50 -89.525906 1.079993 BFGS: 22 16:08:50 -89.629572 1.008746 BFGS: 23 16:08:50 -89.721775 0.934717 BFGS: 24 16:08:50 -89.802954 0.860439 BFGS: 25 16:08:50 -89.873623 0.787617 BFGS: 26 16:08:50 -89.934381 0.717284 BFGS: 27 16:08:50 -89.985915 0.649922 BFGS: 28 16:08:50 -90.028988 0.585538 BFGS: 29 16:08:50 -90.064448 0.523687 BFGS: 30 16:08:50 -90.093244 0.463430 BFGS: 31 16:08:50 -90.116458 0.403246 BFGS: 32 16:08:50 -90.135365 0.382208 BFGS: 33 16:08:50 -90.151522 0.412949 BFGS: 34 16:08:50 -90.166851 0.428527 BFGS: 35 16:08:50 -90.183681 0.418916 BFGS: 36 16:08:50 -90.204942 0.361909 BFGS: 37 16:08:50 -90.227998 0.235872 BFGS: 38 16:08:50 -90.244642 0.295548 BFGS: 39 16:08:50 -90.253611 0.271891 BFGS: 40 16:08:50 -90.257444 0.216762 BFGS: 41 16:08:50 -90.259640 0.387291 BFGS: 42 16:08:50 -90.262652 0.147044 BFGS: 43 16:08:50 -90.264524 0.099600 BFGS: 44 16:08:50 -90.266398 0.131550 BFGS: 45 16:08:50 -90.267251 0.126181 BFGS: 46 16:08:50 -90.268961 0.084203 BFGS: 47 16:08:50 -90.269782 0.061575 BFGS: 48 16:08:50 -90.270289 0.045683 BFGS: 49 16:08:50 -90.270709 0.050224 BFGS: 50 16:08:50 -90.271418 0.059479 BFGS: 51 16:08:50 -90.272464 0.074194 BFGS: 52 16:08:50 -90.273919 0.111930 BFGS: 53 16:08:50 -90.275540 0.123180 BFGS: 54 16:08:50 -90.276919 0.098346 BFGS: 55 16:08:50 -90.277679 0.062942 BFGS: 56 16:08:50 -90.277936 0.056098 BFGS: 57 16:08:50 -90.278013 0.050319 BFGS: 58 16:08:50 -90.278056 0.044561 BFGS: 59 16:08:50 -90.278109 0.036304 BFGS: 60 16:08:50 -90.278184 0.031866 BFGS: 61 16:08:50 -90.278289 0.046306 BFGS: 62 16:08:50 -90.278413 0.056497 BFGS: 63 16:08:50 -90.278520 0.047363 BFGS: 64 16:08:50 -90.278581 0.024014 BFGS: 65 16:08:50 -90.278605 0.010036 BFGS: 66 16:08:50 -90.278613 0.004803 BFGS: 67 16:08:50 -90.278615 0.005133 BFGS: 68 16:08:50 -90.278616 0.004153 BFGS: 69 16:08:50 -90.278617 0.004169 BFGS: 70 16:08:50 -90.278618 0.004187 BFGS: 71 16:08:50 -90.278620 0.004677 BFGS: 72 16:08:51 -90.278625 0.005988 BFGS: 73 16:08:51 -90.278634 0.007899 BFGS: 74 16:08:51 -90.278646 0.008008 BFGS: 75 16:08:51 -90.278653 0.004279 BFGS: 76 16:08:51 -90.278655 0.000951 BFGS: 77 16:08:51 -90.278655 0.000250 BFGS: 78 16:08:51 -90.278655 0.000123 BFGS: 79 16:08:51 -90.278655 0.000034 BFGS: 80 16:08:51 -90.278655 0.000003 BFGS: 81 16:08:51 -90.278655 0.000001 BFGS: 82 16:08:51 -90.278655 0.000000 BFGS: 83 16:08:51 -90.278655 0.000000 BFGS: 84 16:08:51 -90.278655 0.000000 Minimization converged after 84 steps. Maximum force component: 5.505435551889093e-09 eV/Angstrom Maximum stress component: 1.8425577417075168e-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 = [[0.80449534 0.25 0.08476552] [0.69550466 0.75 0.58476552] [0.19550466 0.75 0.91523448] [0.30449534 0.25 0.41523448] [0.19174589 0.25 0.69383523] [0.30825411 0.75 0.19383523] [0.80825411 0.75 0.30616477] [0.69174589 0.25 0.80616477] [0.52306776 0.25 0.91014247] [0.97693224 0.75 0.41014247] [0.47693224 0.75 0.08985753] [0.02306776 0.25 0.58985753] [0.46268798 0.25 0.55893071] [0.03731202 0.75 0.05893071] [0.53731202 0.75 0.44106929] [0.96268798 0.25 0.94106929]] cellpar = Cell([[9.79243807071313, -5.223900938890058e-36, 0.0], [1.0036154666885061e-35, 2.772542985710941, 0.0], [0.0, 0.0, 4.452312925429583]]) forces = [[-1.75465987e-09 -2.73393846e-30 -4.68945682e-09] [ 1.75465987e-09 2.18715077e-30 -4.68945682e-09] [ 1.75465987e-09 2.73393846e-30 4.68945682e-09] [-1.75465987e-09 2.18715077e-30 4.68945682e-09] [ 3.97311800e-09 -2.18715077e-30 -2.57072354e-09] [-3.97311800e-09 -3.28072615e-30 -2.57072354e-09] [-3.97311800e-09 1.09357538e-30 2.57072354e-09] [ 3.97311800e-09 -1.09357538e-30 2.57072354e-09] [-4.50696702e-09 1.09357538e-30 2.38141348e-09] [ 4.50696702e-09 -1.09357538e-30 2.38141348e-09] [ 4.50696702e-09 -3.28072615e-30 -2.38141348e-09] [-4.50696702e-09 1.09357538e-30 -2.38141348e-09] [ 8.26678059e-10 -1.09357538e-30 -5.50543555e-09] [-8.26678059e-10 1.09357538e-30 -5.50543555e-09] [-8.26678059e-10 3.28072615e-30 5.50543555e-09] [ 8.26678059e-10 -1.09357538e-30 5.50543555e-09]] stress = [-3.64699528e-11 1.23192971e-10 -1.84255774e-10 0.00000000e+00 0.00000000e+00 1.67763145e-46] energy per atom = -5.642415954954356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0