element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.04670751]
[0.33333333 0.66666667 0.07788125]
[0.33333333 0.66666667 0.17123739]
[0.33333333 0.66666667 0.79740429]]
spacegroup = 194
cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
Step Time Energy fmax
BFGS: 0 17:49:56 -117.847895 2.111614
BFGS: 1 17:49:56 -117.769817 4.128089
BFGS: 2 17:49:56 -117.908108 0.427922
BFGS: 3 17:49:56 -117.910379 0.334459
BFGS: 4 17:49:56 -117.913195 0.180051
BFGS: 5 17:49:56 -117.914067 0.112940
BFGS: 6 17:49:56 -117.915585 0.141653
BFGS: 7 17:49:56 -117.916818 0.122353
BFGS: 8 17:49:56 -117.917909 0.094331
BFGS: 9 17:49:56 -117.919260 0.086694
BFGS: 10 17:49:56 -117.919872 0.043026
BFGS: 11 17:49:56 -117.919977 0.008136
BFGS: 12 17:49:56 -117.919984 0.006559
BFGS: 13 17:49:56 -117.919986 0.005912
BFGS: 14 17:49:56 -117.919991 0.004030
BFGS: 15 17:49:56 -117.919996 0.004326
BFGS: 16 17:49:56 -117.919999 0.002355
BFGS: 17 17:49:56 -117.920000 0.000550
BFGS: 18 17:49:56 -117.920000 0.000055
BFGS: 19 17:49:57 -117.920000 0.000003
BFGS: 20 17:49:57 -117.920000 0.000000
BFGS: 21 17:49:57 -117.920000 0.000000
Minimization converged after 21 steps.
Maximum force component: 4.061021123980686e-09 eV/Angstrom
Maximum stress component: 3.673178892138252e-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 = [[0.00000000e+00 3.77652356e-35 4.68750000e-02]
[0.00000000e+00 4.79236649e-35 5.46875000e-01]
[0.00000000e+00 0.00000000e+00 9.53125000e-01]
[0.00000000e+00 1.38537307e-35 4.53125000e-01]
[3.33333333e-01 6.66666667e-01 7.81250000e-02]
[6.66666667e-01 3.33333333e-01 5.78125000e-01]
[6.66666667e-01 3.33333333e-01 9.21875000e-01]
[3.33333333e-01 6.66666667e-01 4.21875000e-01]
[3.33333333e-01 6.66666667e-01 1.71875000e-01]
[6.66666667e-01 3.33333333e-01 6.71875000e-01]
[6.66666667e-01 3.33333333e-01 8.28125000e-01]
[3.33333333e-01 6.66666667e-01 3.28125000e-01]
[3.33333333e-01 6.66666667e-01 7.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.96875000e-01]
[6.66666667e-01 3.33333333e-01 2.03125000e-01]
[3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar = Cell([[2.522249882675819, 3.318159094225965e-21, 1.2553496117389898e-34], [-1.2611249413379095, 2.1843324730895777, 2.5089055322871336e-34], [8.244253623473808e-34, 2.3763494806724264e-33, 16.475267242919344]])
forces = [[-6.63234775e-31 -3.49697512e-43 -2.42445819e-09]
[-1.21316516e-43 5.74378164e-31 -2.42445819e-09]
[-1.32646955e-30 3.49697510e-43 2.42445819e-09]
[-9.94852163e-31 1.14875633e-30 2.42445819e-09]
[ 1.65808694e-30 -2.29751266e-30 2.12738588e-09]
[-9.94852163e-31 2.87189082e-31 2.12738588e-09]
[-3.31617388e-31 -3.06848578e-43 -2.12738588e-09]
[ 6.63234775e-31 8.61567246e-31 -2.12738588e-09]
[ 6.63234775e-31 -5.77851042e-43 -4.00625011e-09]
[-1.65808694e-30 -5.74378164e-31 -4.00625011e-09]
[ 2.00465859e-43 -1.14875633e-30 4.00625011e-09]
[-3.31617388e-31 -5.74378164e-31 4.00625011e-09]
[-1.32646955e-30 1.72313449e-30 4.06102112e-09]
[-3.31617388e-31 -5.74378164e-31 4.06102112e-09]
[ 6.63234775e-31 5.74378164e-31 -4.06102112e-09]
[ 1.65808694e-30 -1.72313449e-30 -4.06102112e-09]]
stress = [-3.03605140e-10 -3.03605140e-10 -3.67317889e-10 -3.65340617e-33
4.25411922e-41 1.88924274e-26]
energy per atom = -7.369999999987206
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0