element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 12:14:39 -304.151412 0.212500 BFGS: 1 12:14:40 -304.155846 0.185398 BFGS: 2 12:14:40 -304.158273 0.175338 BFGS: 3 12:14:40 -304.164092 0.154848 BFGS: 4 12:14:40 -304.170369 0.199812 BFGS: 5 12:14:40 -304.179817 0.197910 BFGS: 6 12:14:40 -304.189688 0.134362 BFGS: 7 12:14:40 -304.197640 0.153398 BFGS: 8 12:14:40 -304.201179 0.095120 BFGS: 9 12:14:40 -304.202309 0.052828 BFGS: 10 12:14:40 -304.202856 0.044375 BFGS: 11 12:14:40 -304.203361 0.039758 BFGS: 12 12:14:40 -304.203719 0.027818 BFGS: 13 12:14:40 -304.203906 0.019397 BFGS: 14 12:14:40 -304.204031 0.020750 BFGS: 15 12:14:40 -304.204189 0.025577 BFGS: 16 12:14:40 -304.204360 0.024903 BFGS: 17 12:14:40 -304.204458 0.013866 BFGS: 18 12:14:40 -304.204480 0.005729 BFGS: 19 12:14:40 -304.204483 0.005570 BFGS: 20 12:14:40 -304.204484 0.005464 BFGS: 21 12:14:40 -304.204488 0.005100 BFGS: 22 12:14:40 -304.204496 0.007521 BFGS: 23 12:14:40 -304.204512 0.010486 BFGS: 24 12:14:40 -304.204530 0.009560 BFGS: 25 12:14:40 -304.204540 0.004494 BFGS: 26 12:14:41 -304.204542 0.000817 BFGS: 27 12:14:41 -304.204542 0.000135 BFGS: 28 12:14:41 -304.204542 0.000073 BFGS: 29 12:14:41 -304.204542 0.000037 BFGS: 30 12:14:41 -304.204542 0.000019 BFGS: 31 12:14:41 -304.204542 0.000012 BFGS: 32 12:14:41 -304.204542 0.000007 BFGS: 33 12:14:41 -304.204542 0.000007 BFGS: 34 12:14:41 -304.204542 0.000005 BFGS: 35 12:14:41 -304.204542 0.000002 BFGS: 36 12:14:41 -304.204542 0.000002 BFGS: 37 12:14:41 -304.204542 0.000002 BFGS: 38 12:14:41 -304.204542 0.000003 BFGS: 39 12:14:41 -304.204542 0.000003 BFGS: 40 12:14:41 -304.204542 0.000001 BFGS: 41 12:14:41 -304.204542 0.000000 BFGS: 42 12:14:41 -304.204542 0.000000 BFGS: 43 12:14:41 -304.204542 0.000000 Minimization converged after 43 steps. Maximum force component: 2.829702837809313e-09 eV/Angstrom Maximum stress component: 1.0938900726638926e-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', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995412e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0846778119306837, 2.60600316540574e-19, -8.224129413237285e-18], [-1.5423389059653416, 2.6714093476221694, 8.209621979122844e-18], [5.982285576205873e-17, -1.2838658113532864e-16, 60.44709327621666]]) forces = [[ 4.41130705e-28 -9.45331722e-28 4.44641013e-10] [ 4.41130705e-28 -9.45331722e-28 4.44641013e-10] [ 4.41130705e-28 -9.45331722e-28 4.44641013e-10] [-1.92706133e-27 4.13569049e-27 -1.94716976e-09] [-1.92706133e-27 4.13569049e-27 -1.94716976e-09] [-1.92706133e-27 4.13569049e-27 -1.94716976e-09] [ 1.52732518e-27 -3.27781172e-27 1.54326246e-09] [ 1.52732518e-27 -3.27781172e-27 1.54326246e-09] [ 1.52732518e-27 -3.27781172e-27 1.54326246e-09] [-1.48756434e-28 3.19248049e-28 -1.50308673e-10] [-1.48756434e-28 3.19248049e-28 -1.50308673e-10] [-1.48756434e-28 3.19248049e-28 -1.50308673e-10] [ 5.37564469e-28 -1.15367385e-27 5.43173828e-10] [ 5.37564469e-28 -1.15367385e-27 5.43173828e-10] [ 5.37429281e-28 -1.15355677e-27 5.43173828e-10] [-5.35356269e-28 1.14893480e-27 -5.40942587e-10] [-5.35356269e-28 1.14893480e-27 -5.40942587e-10] [-5.35356269e-28 1.14893480e-27 -5.40942587e-10] [ 1.98170083e-27 -4.25169630e-27 2.00140188e-09] [ 1.98127414e-27 -4.25087677e-27 2.00140188e-09] [ 1.98127414e-27 -4.25087677e-27 2.00140188e-09] [-1.04197689e-27 2.23619968e-27 -1.05284968e-09] [-1.04197689e-27 2.23619968e-27 -1.05284968e-09] [-1.04197689e-27 2.23619968e-27 -1.05284968e-09] [-1.84377319e-28 3.95521424e-28 -1.86164654e-10] [-1.84242131e-28 3.95404348e-28 -1.86164654e-10] [-1.84242131e-28 3.95404348e-28 -1.86164654e-10] [-2.80048048e-27 6.01014628e-27 -2.82970284e-09] [-2.80048048e-27 6.01014628e-27 -2.82970284e-09] [-2.80061567e-27 6.01026336e-27 -2.82970284e-09] [ 8.61374250e-28 -1.84722167e-27 8.69269701e-10] [ 8.61374250e-28 -1.84722167e-27 8.69269701e-10] [ 8.61374250e-28 -1.84722167e-27 8.69269701e-10] [ 2.05883504e-27 -4.41710728e-27 2.07922571e-09] [ 2.05883504e-27 -4.41710728e-27 2.07922571e-09] [ 2.05881814e-27 -4.41710728e-27 2.07922571e-09] [ 5.27071703e-29 -1.12942467e-28 5.31205588e-11] [ 5.25719824e-29 -1.12825391e-28 5.31205588e-11] [ 5.25719824e-29 -1.12825391e-28 5.31205588e-11] [-2.62123359e-29 5.60815706e-29 -2.63492569e-11] [-2.60771480e-29 5.59644944e-29 -2.63492569e-11] [-2.60771480e-29 5.59644944e-29 -2.63492569e-11] [ 4.32825216e-28 -9.28891625e-28 4.37341646e-10] [ 4.32825216e-28 -9.28891625e-28 4.37341646e-10] [ 4.32825216e-28 -9.28891625e-28 4.37341646e-10] [-1.22530023e-27 2.62945913e-27 -1.23794935e-09] [-1.22516504e-27 2.62934206e-27 -1.23794935e-09] [-1.22516504e-27 2.62934206e-27 -1.23794935e-09]] stress = [ 5.14551285e-11 5.14551285e-11 -1.09389007e-10 1.61380477e-26 -2.78145786e-26 -8.03750664e-27] energy per atom = -6.337594632028323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0