element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:15:05 -114.618822 2.1394 BFGS: 1 16:15:05 -115.096587 1.2301 BFGS: 2 16:15:05 -115.233017 0.4084 BFGS: 3 16:15:05 -115.250436 0.3311 BFGS: 4 16:15:05 -115.290254 0.3053 BFGS: 5 16:15:05 -115.302037 0.2573 BFGS: 6 16:15:05 -115.312563 0.2000 BFGS: 7 16:15:05 -115.315578 0.1985 BFGS: 8 16:15:05 -115.320368 0.1873 BFGS: 9 16:15:05 -115.326250 0.1654 BFGS: 10 16:15:05 -115.334120 0.2162 BFGS: 11 16:15:05 -115.342061 0.1955 BFGS: 12 16:15:05 -115.348282 0.1316 BFGS: 13 16:15:05 -115.351415 0.1151 BFGS: 14 16:15:05 -115.352682 0.1158 BFGS: 15 16:15:05 -115.353492 0.1135 BFGS: 16 16:15:05 -115.354269 0.1093 BFGS: 17 16:15:05 -115.355323 0.1002 BFGS: 18 16:15:05 -115.356971 0.0824 BFGS: 19 16:15:05 -115.359256 0.1027 BFGS: 20 16:15:05 -115.361357 0.0803 BFGS: 21 16:15:05 -115.362340 0.0442 BFGS: 22 16:15:05 -115.362595 0.0391 BFGS: 23 16:15:05 -115.362696 0.0374 BFGS: 24 16:15:05 -115.362831 0.0346 BFGS: 25 16:15:05 -115.363037 0.0279 BFGS: 26 16:15:05 -115.363266 0.0257 BFGS: 27 16:15:05 -115.363398 0.0161 BFGS: 28 16:15:05 -115.363429 0.0076 BFGS: 29 16:15:05 -115.363433 0.0069 BFGS: 30 16:15:05 -115.363435 0.0064 BFGS: 31 16:15:05 -115.363439 0.0054 BFGS: 32 16:15:06 -115.363447 0.0061 BFGS: 33 16:15:06 -115.363457 0.0069 BFGS: 34 16:15:06 -115.363465 0.0046 BFGS: 35 16:15:06 -115.363467 0.0016 BFGS: 36 16:15:06 -115.363467 0.0005 BFGS: 37 16:15:06 -115.363467 0.0002 BFGS: 38 16:15:06 -115.363467 0.0001 BFGS: 39 16:15:06 -115.363467 0.0000 BFGS: 40 16:15:06 -115.363467 0.0000 BFGS: 41 16:15:06 -115.363467 0.0000 BFGS: 42 16:15:06 -115.363467 0.0000 BFGS: 43 16:15:06 -115.363467 0.0000 BFGS: 44 16:15:06 -115.363467 0.0000 Minimization converged after 44 steps. Maximum force component: 4.532129137257977e-09 eV/Angstrom Maximum stress component: 7.936176170134726e-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 = [[5.22248553e-02 1.37911221e-34 1.20305953e-01] [9.47775145e-01 0.00000000e+00 8.79694047e-01] [5.52224855e-01 5.00000000e-01 1.20305953e-01] [4.47775145e-01 5.00000000e-01 8.79694047e-01] [5.45368262e-01 1.44569004e-33 3.40623469e-01] [4.54631738e-01 3.04355798e-34 6.59376531e-01] [4.53682618e-02 5.00000000e-01 3.40623469e-01] [9.54631738e-01 5.00000000e-01 6.59376531e-01] [2.15610595e-01 1.52177899e-34 9.43167970e-01] [7.84389405e-01 1.09140087e-33 5.68320296e-02] [7.15610595e-01 5.00000000e-01 9.43167970e-01] [2.84389405e-01 5.00000000e-01 5.68320296e-02] [7.38252749e-01 3.42400273e-34 4.19010656e-01] [2.61747251e-01 7.22845020e-34 5.80989344e-01] [2.38252749e-01 5.00000000e-01 4.19010656e-01] [7.61747251e-01 5.00000000e-01 5.80989344e-01]] cellpar = Cell([[9.211631384900706, 4.69585731894951e-18, 0.1812104171338314], [1.3043909835522083e-18, 2.5311559139704825, -5.030945486378729e-19], [0.5896150901761449, -5.701689036383994e-19, 4.134178281728956]]) forces = [[ 2.29778294e-09 1.72043285e-27 -2.55416610e-09] [-2.29778294e-09 -1.72043285e-27 2.55416610e-09] [ 2.29778294e-09 1.72043285e-27 -2.55416610e-09] [-2.29778294e-09 -1.72037045e-27 2.55416610e-09] [-1.42309534e-09 -3.29067892e-28 -1.90443719e-09] [ 1.42309534e-09 3.29005494e-28 1.90443719e-09] [-1.42309534e-09 -3.29067892e-28 -1.90443719e-09] [ 1.42309534e-09 3.28989894e-28 1.90443719e-09] [-4.53212914e-09 -1.43340708e-27 -4.24132345e-09] [ 4.53212914e-09 1.43337588e-27 4.24132345e-09] [-4.53212914e-09 -1.43337588e-27 -4.24132345e-09] [ 4.53212914e-09 1.43341488e-27 4.24132345e-09] [-1.70862913e-09 -1.40695263e-27 2.50381786e-09] [ 1.70862913e-09 1.40689023e-27 -2.50381786e-09] [-1.70862913e-09 -1.40701307e-27 2.50381786e-09] [ 1.70862913e-09 1.40682783e-27 -2.50381786e-09]] stress = [-9.76858452e-11 -7.16268678e-11 -7.93617617e-10 -1.06111428e-28 2.33238527e-10 4.34748959e-29] energy per atom = -7.210216709375627 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0