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 09:44:44 -64.060338 28.174434 BFGS: 1 09:44:45 -75.825440 17.743386 BFGS: 2 09:44:45 -78.511647 15.366844 BFGS: 3 09:44:45 -80.599132 13.647408 BFGS: 4 09:44:45 -82.170902 11.450844 BFGS: 5 09:44:45 -83.427803 9.600955 BFGS: 6 09:44:45 -84.527782 8.813929 BFGS: 7 09:44:45 -85.480671 7.806747 BFGS: 8 09:44:45 -86.230315 6.832694 BFGS: 9 09:44:45 -86.821483 5.853301 BFGS: 10 09:44:45 -87.293883 4.897235 BFGS: 11 09:44:45 -87.675808 3.954064 BFGS: 12 09:44:45 -87.988462 3.172530 BFGS: 13 09:44:45 -88.243116 2.130870 BFGS: 14 09:44:45 -88.448528 1.725784 BFGS: 15 09:44:45 -88.647219 1.338782 BFGS: 16 09:44:45 -88.826435 1.202218 BFGS: 17 09:44:45 -88.988918 1.269301 BFGS: 18 09:44:45 -89.140774 1.253686 BFGS: 19 09:44:45 -89.282280 1.206354 BFGS: 20 09:44:45 -89.410347 1.144969 BFGS: 21 09:44:45 -89.525906 1.079993 BFGS: 22 09:44:45 -89.629572 1.008746 BFGS: 23 09:44:45 -89.721775 0.934717 BFGS: 24 09:44:45 -89.802954 0.860439 BFGS: 25 09:44:45 -89.873623 0.787617 BFGS: 26 09:44:45 -89.934381 0.717284 BFGS: 27 09:44:45 -89.985915 0.649922 BFGS: 28 09:44:45 -90.028988 0.585538 BFGS: 29 09:44:45 -90.064448 0.523687 BFGS: 30 09:44:45 -90.093244 0.463430 BFGS: 31 09:44:45 -90.116458 0.403246 BFGS: 32 09:44:45 -90.135365 0.382208 BFGS: 33 09:44:45 -90.151522 0.412949 BFGS: 34 09:44:45 -90.166851 0.428527 BFGS: 35 09:44:45 -90.183681 0.418916 BFGS: 36 09:44:45 -90.204942 0.361909 BFGS: 37 09:44:45 -90.227998 0.235872 BFGS: 38 09:44:45 -90.244642 0.295548 BFGS: 39 09:44:45 -90.253611 0.271891 BFGS: 40 09:44:45 -90.257444 0.216762 BFGS: 41 09:44:45 -90.259640 0.387291 BFGS: 42 09:44:45 -90.262652 0.147044 BFGS: 43 09:44:45 -90.264524 0.099600 BFGS: 44 09:44:45 -90.266398 0.131550 BFGS: 45 09:44:45 -90.267251 0.126181 BFGS: 46 09:44:45 -90.268961 0.084203 BFGS: 47 09:44:45 -90.269782 0.061575 BFGS: 48 09:44:45 -90.270289 0.045683 BFGS: 49 09:44:45 -90.270709 0.050224 BFGS: 50 09:44:45 -90.271418 0.059479 BFGS: 51 09:44:45 -90.272464 0.074194 BFGS: 52 09:44:45 -90.273919 0.111930 BFGS: 53 09:44:45 -90.275540 0.123180 BFGS: 54 09:44:45 -90.276919 0.098346 BFGS: 55 09:44:45 -90.277679 0.062942 BFGS: 56 09:44:45 -90.277936 0.056098 BFGS: 57 09:44:45 -90.278013 0.050319 BFGS: 58 09:44:45 -90.278056 0.044561 BFGS: 59 09:44:45 -90.278109 0.036304 BFGS: 60 09:44:45 -90.278184 0.031866 BFGS: 61 09:44:45 -90.278289 0.046306 BFGS: 62 09:44:45 -90.278413 0.056497 BFGS: 63 09:44:45 -90.278520 0.047363 BFGS: 64 09:44:45 -90.278581 0.024014 BFGS: 65 09:44:45 -90.278605 0.010036 BFGS: 66 09:44:45 -90.278613 0.004803 BFGS: 67 09:44:45 -90.278615 0.005133 BFGS: 68 09:44:45 -90.278616 0.004153 BFGS: 69 09:44:45 -90.278617 0.004169 BFGS: 70 09:44:45 -90.278618 0.004187 BFGS: 71 09:44:45 -90.278620 0.004677 BFGS: 72 09:44:45 -90.278625 0.005988 BFGS: 73 09:44:45 -90.278634 0.007899 BFGS: 74 09:44:45 -90.278646 0.008008 BFGS: 75 09:44:45 -90.278653 0.004279 BFGS: 76 09:44:45 -90.278655 0.000951 BFGS: 77 09:44:45 -90.278655 0.000250 BFGS: 78 09:44:45 -90.278655 0.000123 BFGS: 79 09:44:45 -90.278655 0.000034 BFGS: 80 09:44:45 -90.278655 0.000003 BFGS: 81 09:44:45 -90.278655 0.000001 BFGS: 82 09:44:45 -90.278655 0.000000 BFGS: 83 09:44:45 -90.278655 0.000000 BFGS: 84 09:44:45 -90.278655 0.000000 Minimization converged after 84 steps. Maximum force component: 5.50544532185171e-09 eV/Angstrom Maximum stress component: 1.842567321138285e-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([[9.792438070713123, 3.801027383335308e-35, 0.0], [5.2089770046811716e-36, 2.77254298571094, 0.0], [0.0, 0.0, 4.4523129254295855]]) forces = [[-1.75463865e-09 6.83484615e-32 -4.68945549e-09] [ 1.75463865e-09 -6.83484615e-32 -4.68945549e-09] [ 1.75463865e-09 6.81079575e-45 4.68945549e-09] [-1.75463865e-09 -6.81079575e-45 4.68945549e-09] [ 3.97312486e-09 6.83484615e-32 -2.57073151e-09] [-3.97312486e-09 1.36696923e-31 -2.57073151e-09] [-3.97312486e-09 6.83484615e-32 2.57073151e-09] [ 3.97312486e-09 -1.36696923e-31 2.57073151e-09] [-4.50696547e-09 8.20181539e-31 2.38140080e-09] [ 4.50696547e-09 -5.46787692e-31 2.38140080e-09] [ 4.50696547e-09 2.73393846e-31 -2.38140080e-09] [-4.50696547e-09 5.46787692e-31 -2.38140080e-09] [ 8.26637758e-10 6.83484615e-32 -5.50544532e-09] [-8.26637758e-10 -3.20867258e-45 -5.50544532e-09] [-8.26637758e-10 -6.83484615e-32 5.50544532e-09] [ 8.26637758e-10 3.20867258e-45 5.50544532e-09]] stress = [-3.64715123e-11 1.23192765e-10 -1.84256732e-10 0.00000000e+00 0.00000000e+00 8.70755273e-47] energy per atom = -5.642415954954362 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0