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:
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. 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 17:49:29 -87.641139 2.208637
BFGS: 1 17:49:29 -87.847927 2.123046
BFGS: 2 17:49:29 -88.153799 2.005997
BFGS: 3 17:49:29 -88.442652 1.900036
BFGS: 4 17:49:29 -88.716867 1.805957
BFGS: 5 17:49:29 -88.976918 1.709922
BFGS: 6 17:49:29 -89.222895 1.613672
BFGS: 7 17:49:29 -89.454878 1.518144
BFGS: 8 17:49:29 -89.673011 1.423846
BFGS: 9 17:49:29 -89.877488 1.331050
BFGS: 10 17:49:29 -90.068536 1.239895
BFGS: 11 17:49:29 -90.246400 1.150450
BFGS: 12 17:49:29 -90.411332 1.065051
BFGS: 13 17:49:29 -90.563587 0.981955
BFGS: 14 17:49:29 -90.703416 0.900459
BFGS: 15 17:49:29 -90.831070 0.820534
BFGS: 16 17:49:30 -90.946793 0.742152
BFGS: 17 17:49:30 -91.050828 0.665290
BFGS: 18 17:49:30 -91.143414 0.589921
BFGS: 19 17:49:30 -91.224783 0.516024
BFGS: 20 17:49:30 -91.295166 0.443575
BFGS: 21 17:49:30 -91.354790 0.372554
BFGS: 22 17:49:30 -91.403879 0.302940
BFGS: 23 17:49:30 -91.442655 0.234713
BFGS: 24 17:49:30 -91.471336 0.167858
BFGS: 25 17:49:30 -91.490143 0.102359
BFGS: 26 17:49:30 -91.499302 0.038218
BFGS: 27 17:49:30 -91.500357 0.018902
BFGS: 28 17:49:30 -91.500379 0.019423
BFGS: 29 17:49:30 -91.500488 0.019165
BFGS: 30 17:49:30 -91.500506 0.017309
BFGS: 31 17:49:30 -91.500527 0.014650
BFGS: 32 17:49:30 -91.500560 0.011236
BFGS: 33 17:49:30 -91.500634 0.010733
BFGS: 34 17:49:30 -91.500733 0.010501
BFGS: 35 17:49:30 -91.500807 0.006333
BFGS: 36 17:49:30 -91.500828 0.002975
BFGS: 37 17:49:30 -91.500830 0.001609
BFGS: 38 17:49:30 -91.500830 0.000887
BFGS: 39 17:49:30 -91.500830 0.000326
BFGS: 40 17:49:30 -91.500830 0.000040
BFGS: 41 17:49:30 -91.500830 0.000011
BFGS: 42 17:49:30 -91.500830 0.000004
BFGS: 43 17:49:30 -91.500830 0.000001
BFGS: 44 17:49:30 -91.500830 0.000000
BFGS: 45 17:49:30 -91.500830 0.000000
BFGS: 46 17:49:30 -91.500830 0.000000
BFGS: 47 17:49:30 -91.500830 0.000000
BFGS: 48 17:49:30 -91.500830 0.000000
Minimization converged after 48 steps.
Maximum force component: 7.2129012762545155e-09 eV/Angstrom
Maximum stress component: 2.6296823074001573e-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 1.17079103e-34 4.68750000e-02]
[2.77948541e-34 0.00000000e+00 5.46875000e-01]
[4.36651376e-34 0.00000000e+00 9.53125000e-01]
[0.00000000e+00 8.14463326e-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([[2.7304757296076256, 4.515964839250362e-18, 1.2031106821430563e-19], [-1.3652378648038128, 2.3646613462570536, 2.4062213642864353e-19], [7.880952056948382e-19, 2.2750348957748387e-18, 17.83539278061974]])
forces = [[ 2.46129035e-29 7.06368015e-29 5.54983837e-10]
[ 2.43548764e-29 7.07339572e-29 5.54983837e-10]
[-2.46129035e-29 -7.07145260e-29 -5.54983837e-10]
[-2.43380485e-29 -7.07631039e-29 -5.54983837e-10]
[ 2.53873074e-28 7.32868438e-28 5.74540482e-09]
[ 2.53940385e-28 7.32829576e-28 5.74540482e-09]
[-2.53783325e-28 -7.33023887e-28 -5.74540482e-09]
[-2.53922155e-28 -7.32841720e-28 -5.74540482e-09]
[-3.18874623e-28 -9.19941766e-28 -7.21290128e-09]
[-3.18515628e-28 -9.20213802e-28 -7.21290128e-09]
[ 3.18807311e-28 9.20019491e-28 7.21290128e-09]
[ 3.18605377e-28 9.20136077e-28 7.21290128e-09]
[-1.58777785e-28 -4.57846775e-28 -3.58987462e-09]
[-1.58626334e-28 -4.57914784e-28 -3.58987462e-09]
[ 1.58693646e-28 4.57875922e-28 3.58987462e-09]
[ 1.58401963e-28 4.57992508e-28 3.58987462e-09]]
stress = [-9.95585224e-11 -9.95585224e-11 2.62968231e-10 -7.75896181e-26
-2.68778308e-26 -4.65317515e-26]
energy per atom = -5.718801885242269
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0