element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 13:14:45 -265.838623 0.256002 BFGS: 1 13:14:45 -265.848157 0.243303 BFGS: 2 13:14:45 -265.859462 0.229282 BFGS: 3 13:14:45 -265.865609 0.221437 BFGS: 4 13:14:46 -265.876549 0.196579 BFGS: 5 13:14:46 -265.885769 0.187358 BFGS: 6 13:14:46 -265.898889 0.249503 BFGS: 7 13:14:46 -265.913728 0.244433 BFGS: 8 13:14:47 -265.927165 0.230618 BFGS: 9 13:14:47 -265.934825 0.113920 BFGS: 10 13:14:48 -265.937421 0.068874 BFGS: 11 13:14:48 -265.938056 0.037911 BFGS: 12 13:14:48 -265.938214 0.018391 BFGS: 13 13:14:49 -265.938301 0.020436 BFGS: 14 13:14:49 -265.938423 0.021842 BFGS: 15 13:14:50 -265.938564 0.019680 BFGS: 16 13:14:50 -265.938652 0.011733 BFGS: 17 13:14:50 -265.938673 0.003102 BFGS: 18 13:14:50 -265.938674 0.001883 BFGS: 19 13:14:51 -265.938674 0.001849 BFGS: 20 13:14:51 -265.938674 0.001790 BFGS: 21 13:14:52 -265.938675 0.001662 BFGS: 22 13:14:52 -265.938676 0.001426 BFGS: 23 13:14:52 -265.938677 0.001753 BFGS: 24 13:14:52 -265.938678 0.002038 BFGS: 25 13:14:52 -265.938679 0.001616 BFGS: 26 13:14:52 -265.938680 0.000928 BFGS: 27 13:14:52 -265.938680 0.000632 BFGS: 28 13:14:52 -265.938680 0.000412 BFGS: 29 13:14:52 -265.938680 0.000165 BFGS: 30 13:14:53 -265.938680 0.000097 BFGS: 31 13:14:53 -265.938680 0.000099 BFGS: 32 13:14:53 -265.938680 0.000101 BFGS: 33 13:14:53 -265.938680 0.000105 BFGS: 34 13:14:53 -265.938680 0.000072 BFGS: 35 13:14:53 -265.938680 0.000024 BFGS: 36 13:14:53 -265.938680 0.000005 BFGS: 37 13:14:53 -265.938680 0.000001 BFGS: 38 13:14:53 -265.938680 0.000000 BFGS: 39 13:14:54 -265.938680 0.000000 BFGS: 40 13:14:54 -265.938680 0.000000 Minimization converged after 40 steps. Maximum force component: 3.941782752055665e-09 eV/Angstrom Maximum stress component: 1.35108970912311e-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', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64309785e-01] [6.66666667e-01 3.33333333e-01 2.97643118e-01] [3.33333333e-01 6.66666667e-01 6.30976451e-01] [4.71574273e-17 3.45216328e-17 5.83384203e-01] [6.66666667e-01 3.33333333e-01 9.16717536e-01] [3.33333333e-01 6.66666667e-01 2.50050869e-01] [9.02681260e-17 6.60808545e-17 2.02270915e-01] [6.66666667e-01 3.33333333e-01 5.35604248e-01] [3.33333333e-01 6.66666667e-01 8.68937582e-01] [2.02231951e-17 1.48044063e-17 8.21480515e-01] [6.66666667e-01 3.33333333e-01 1.54813848e-01] [3.33333333e-01 6.66666667e-01 4.88147182e-01] [1.01051787e-16 7.39750425e-17 1.07218874e-01] [6.66666667e-01 3.33333333e-01 4.40552207e-01] [3.33333333e-01 6.66666667e-01 7.73885540e-01] [6.87166263e-17 5.03040618e-17 3.92837249e-01] [6.66666667e-01 3.33333333e-01 7.26170582e-01] [3.33333333e-01 6.66666667e-01 5.95039155e-02] [3.63734921e-17 2.66272443e-17 6.78436712e-01] [6.66666667e-01 3.33333333e-01 1.17700452e-02] [3.33333333e-01 6.66666667e-01 3.45103379e-01] [1.13174821e-16 8.28497188e-17 9.99916239e-01] [6.66666667e-01 3.33333333e-01 3.33249572e-01] [3.33333333e-01 6.66666667e-01 6.66582905e-01] [4.31143780e-17 3.15619152e-17 6.19141871e-01] [6.66666667e-01 3.33333333e-01 9.52475204e-01] [3.33333333e-01 6.66666667e-01 2.85808538e-01] [8.62243829e-17 6.31206291e-17 2.37999670e-01] [6.66666667e-01 3.33333333e-01 5.71333004e-01] [3.33333333e-01 6.66666667e-01 9.04666337e-01] [1.61703595e-17 1.18375247e-17 8.57087744e-01] [6.66666667e-01 3.33333333e-01 1.90421078e-01] [3.33333333e-01 6.66666667e-01 5.23754411e-01] [9.70120065e-17 7.10177177e-17 1.42975826e-01] [6.66666667e-01 3.33333333e-01 4.76309159e-01] [3.33333333e-01 6.66666667e-01 8.09642493e-01] [6.46728085e-17 4.73437817e-17 4.28551078e-01] [6.66666667e-01 3.33333333e-01 7.61884411e-01] [3.33333333e-01 6.66666667e-01 9.52177442e-02] [3.23322004e-17 2.36688134e-17 7.14171580e-01] [6.66666667e-01 3.33333333e-01 4.75049135e-02] [3.33333333e-01 6.66666667e-01 3.80838247e-01]] cellpar = Cell([[3.0773972355809978, 1.3708839878953218e-18, -8.917849527154042e-18], [-1.5386986177904989, 2.665104183549148, 9.016875364581731e-18], [6.772454507574709e-17, 3.1114583665683223e-16, 52.83572855563453]]) forces = [[ 1.13860745e-27 5.23035029e-27 8.88186524e-10] [ 1.13854002e-27 5.23035029e-27 8.88186524e-10] [ 1.13854002e-27 5.23035029e-27 8.88186524e-10] [ 1.49974783e-27 6.88879554e-27 1.16982724e-09] [ 1.49974783e-27 6.88879554e-27 1.16982724e-09] [ 1.49974783e-27 6.88879554e-27 1.16982724e-09] [ 2.85917706e-27 1.31358732e-26 2.23060491e-09] [ 2.85917706e-27 1.31358732e-26 2.23060491e-09] [ 2.85917706e-27 1.31358732e-26 2.23060491e-09] [-3.58931326e-27 -1.64888539e-26 -2.80001481e-09] [-3.58931326e-27 -1.64888539e-26 -2.80001481e-09] [-3.58931326e-27 -1.64888539e-26 -2.80001481e-09] [-3.52848616e-28 -1.62108697e-27 -2.75277060e-10] [-3.52848616e-28 -1.62108697e-27 -2.75277060e-10] [-3.52848616e-28 -1.62108697e-27 -2.75277060e-10] [-6.52077417e-28 -2.99582926e-27 -5.08722287e-10] [-6.52077417e-28 -2.99582926e-27 -5.08722287e-10] [-6.52077417e-28 -2.99582926e-27 -5.08722287e-10] [-3.72150550e-27 -1.70976555e-26 -2.90335585e-09] [-3.72150550e-27 -1.70976555e-26 -2.90335585e-09] [-3.72150550e-27 -1.70976555e-26 -2.90335585e-09] [-2.96575881e-27 -1.36255401e-26 -2.31375534e-09] [-2.96575881e-27 -1.36255401e-26 -2.31375534e-09] [-2.96575881e-27 -1.36255401e-26 -2.31375534e-09] [ 5.05255536e-27 2.32128775e-26 3.94178275e-09] [ 5.05255536e-27 2.32128775e-26 3.94178275e-09] [ 5.05255536e-27 2.32128775e-26 3.94178275e-09] [ 1.82142812e-27 8.36901245e-27 1.42110379e-09] [ 1.82129325e-27 8.36901245e-27 1.42110379e-09] [ 1.82142812e-27 8.36901245e-27 1.42110379e-09] [ 2.05202067e-27 9.43051274e-27 1.60131767e-09] [ 2.05202067e-27 9.43051274e-27 1.60131767e-09] [ 2.05202067e-27 9.43051274e-27 1.60131767e-09] [-4.57031222e-27 -2.09987881e-26 -3.56576818e-09] [-4.57031222e-27 -2.09987881e-26 -3.56576818e-09] [-4.57031222e-27 -2.09987881e-26 -3.56576818e-09] [ 3.04459592e-27 1.39877402e-26 2.37526060e-09] [ 3.04459592e-27 1.39877402e-26 2.37526060e-09] [ 3.04459592e-27 1.39877402e-26 2.37526060e-09] [-1.61659203e-27 -7.42708391e-27 -1.26119441e-09] [-1.61659203e-27 -7.42708391e-27 -1.26119441e-09] [-1.61659203e-27 -7.42708391e-27 -1.26119441e-09]] stress = [ 8.58591721e-11 8.58591721e-11 -1.35108971e-10 1.89979709e-26 -3.38825664e-26 4.51710799e-26] energy per atom = -6.331873339642705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0