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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 17:49:32 -118.623119 0.376151
BFGS: 1 17:49:32 -118.634237 0.365411
BFGS: 2 17:49:33 -118.642651 0.328161
BFGS: 3 17:49:34 -118.646638 0.295998
BFGS: 4 17:49:34 -118.653167 0.216773
BFGS: 5 17:49:35 -118.658260 0.155379
BFGS: 6 17:49:36 -118.663797 0.151334
BFGS: 7 17:49:36 -118.665944 0.058340
BFGS: 8 17:49:36 -118.666219 0.015854
BFGS: 9 17:49:36 -118.666236 0.007527
BFGS: 10 17:49:37 -118.666240 0.007085
BFGS: 11 17:49:38 -118.666243 0.006617
BFGS: 12 17:49:38 -118.666252 0.006101
BFGS: 13 17:49:38 -118.666257 0.005423
BFGS: 14 17:49:39 -118.666259 0.001888
BFGS: 15 17:49:39 -118.666259 0.000245
BFGS: 16 17:49:40 -118.666259 0.000011
BFGS: 17 17:49:40 -118.666259 0.000001
BFGS: 18 17:49:41 -118.666259 0.000000
BFGS: 19 17:49:41 -118.666259 0.000000
BFGS: 20 17:49:42 -118.666259 0.000000
Minimization converged after 20 steps.
Maximum force component: 3.1321315235432337e-09 eV/Angstrom
Maximum stress component: 3.832773342400156e-11 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 = [[4.14233343e-35 0.00000000e+00 4.68740918e-02]
[2.51518445e-35 5.07176221e-35 5.46874092e-01]
[0.00000000e+00 0.00000000e+00 9.53125908e-01]
[1.78699966e-35 0.00000000e+00 4.53125908e-01]
[3.33333333e-01 6.66666667e-01 7.81233821e-02]
[6.66666667e-01 3.33333333e-01 5.78123382e-01]
[6.66666667e-01 3.33333333e-01 9.21876618e-01]
[3.33333333e-01 6.66666667e-01 4.21876618e-01]
[3.33333333e-01 6.66666667e-01 1.71871674e-01]
[6.66666667e-01 3.33333333e-01 6.71871674e-01]
[6.66666667e-01 3.33333333e-01 8.28128326e-01]
[3.33333333e-01 6.66666667e-01 3.28128326e-01]
[3.33333333e-01 6.66666667e-01 7.96876363e-01]
[6.66666667e-01 3.33333333e-01 2.96876363e-01]
[6.66666667e-01 3.33333333e-01 2.03123637e-01]
[3.33333333e-01 6.66666667e-01 7.03123637e-01]]
cellpar = Cell([[2.51500642701605, 1.949930141213235e-19, -1.4247946091301443e-34], [-1.257503213508025, 2.1780594564770333, -2.8505861311043358e-34], [-9.339789754946793e-34, -2.7062290901940115e-33, 16.428137801731324]])
forces = [[-2.06665651e-32 -3.57955407e-32 -3.13213152e-09]
[ 1.78078356e-43 2.86364326e-31 -3.13213152e-09]
[-8.26662603e-32 -4.29546489e-31 3.13213152e-09]
[-1.78069178e-43 -5.15960211e-43 3.13213152e-09]
[ 4.13331301e-31 -5.01137570e-31 2.16503270e-09]
[ 4.95997562e-31 2.86364326e-31 2.16503270e-09]
[ 1.07466138e-30 -4.29546489e-31 -2.16503270e-09]
[ 2.47998781e-31 1.43182163e-31 -2.16503270e-09]
[ 4.64997714e-31 5.36933111e-32 1.59641154e-09]
[-1.65332521e-31 1.43182163e-31 1.59641154e-09]
[-1.65332521e-31 2.62978993e-43 -1.59641154e-09]
[ 1.65332521e-31 -2.86364326e-31 -1.59641154e-09]
[ 1.15732764e-30 -2.86364326e-31 1.51082146e-09]
[-8.26662603e-31 -2.48879703e-43 1.51082146e-09]
[-4.02998019e-31 9.84377370e-31 -1.51082146e-09]
[ 8.78329015e-31 -6.98013044e-31 -1.51082146e-09]]
stress = [-2.06405557e-11 -2.06405557e-11 3.83277334e-11 1.28605387e-32
-3.18215805e-33 -4.31897585e-27]
energy per atom = -7.416641212342419
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0