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:
DUNN_WenTadmor_2019v2_C__MO_956135237832_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 15:27:28 -125.302170 0.380327
BFGS: 1 15:27:29 -125.311071 0.367564
BFGS: 2 15:27:29 -125.343586 0.259170
BFGS: 3 15:27:29 -125.349695 0.225089
BFGS: 4 15:27:30 -125.370138 0.183334
BFGS: 5 15:27:30 -125.378489 0.120330
BFGS: 6 15:27:30 -125.380019 0.053136
BFGS: 7 15:27:31 -125.380312 0.032701
BFGS: 8 15:27:31 -125.380458 0.022795
BFGS: 9 15:27:31 -125.380557 0.021301
BFGS: 10 15:27:32 -125.380597 0.022221
BFGS: 11 15:27:32 -125.380628 0.022668
BFGS: 12 15:27:33 -125.380662 0.021770
BFGS: 13 15:27:33 -125.380701 0.019021
BFGS: 14 15:27:33 -125.380749 0.016073
BFGS: 15 15:27:34 -125.380811 0.017980
BFGS: 16 15:27:34 -125.380876 0.013508
BFGS: 17 15:27:34 -125.380913 0.005828
BFGS: 18 15:27:35 -125.380922 0.001653
BFGS: 19 15:27:35 -125.380922 0.000219
BFGS: 20 15:27:35 -125.380922 0.000101
BFGS: 21 15:27:36 -125.380922 0.000048
BFGS: 22 15:27:36 -125.380922 0.000025
BFGS: 23 15:27:36 -125.380922 0.000008
BFGS: 24 15:27:37 -125.380922 0.000001
BFGS: 25 15:27:37 -125.380922 0.000000
BFGS: 26 15:27:38 -125.380922 0.000000
BFGS: 27 15:27:38 -125.380922 0.000000
Minimization converged after 27 steps.
Maximum force component: 1.0868699052194418e-09 eV/Angstrom
Maximum stress component: 1.179538382223171e-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 4.87592634e-35 4.67712909e-02]
[4.14150575e-35 0.00000000e+00 5.46771291e-01]
[2.29029764e-35 0.00000000e+00 9.53228709e-01]
[0.00000000e+00 2.72112880e-36 4.53228709e-01]
[3.33333333e-01 6.66666667e-01 7.81034886e-02]
[6.66666667e-01 3.33333333e-01 5.78103489e-01]
[6.66666667e-01 3.33333333e-01 9.21896511e-01]
[3.33333333e-01 6.66666667e-01 4.21896511e-01]
[3.33333333e-01 6.66666667e-01 1.71916396e-01]
[6.66666667e-01 3.33333333e-01 6.71916396e-01]
[6.66666667e-01 3.33333333e-01 8.28083604e-01]
[3.33333333e-01 6.66666667e-01 3.28083604e-01]
[3.33333333e-01 6.66666667e-01 7.97906638e-01]
[6.66666667e-01 3.33333333e-01 2.97906638e-01]
[6.66666667e-01 3.33333333e-01 2.02093362e-01]
[3.33333333e-01 6.66666667e-01 7.02093362e-01]]
cellpar = Cell([[2.546252917237207, -6.05915761621465e-19, 2.8433812145460345e-40], [-1.2731264586186035, 2.205119710787659, -2.1827132148739026e-39], [1.2893935323818927e-38, 1.921510424898283e-36, 16.63733474998669]])
forces = [[-1.04616634e-32 -5.43603978e-32 -1.08686991e-09]
[ 8.36933076e-32 -7.24805305e-32 -1.08686991e-09]
[ 4.70774855e-32 6.34204642e-32 1.08686991e-09]
[-1.25539961e-31 7.24805305e-32 1.08686991e-09]
[ 1.77848279e-31 1.26840928e-31 -4.59486726e-10]
[-1.77848279e-31 5.43603978e-32 -4.59486726e-10]
[-1.04616634e-31 3.62402652e-32 4.59486726e-10]
[ 4.18466538e-32 -7.24805305e-32 4.59486726e-10]
[ 2.17146258e-49 3.23600816e-47 2.80188701e-10]
[-4.18466538e-32 3.62402652e-32 2.80188701e-10]
[-8.36933076e-32 6.34204642e-32 -2.80188701e-10]
[ 1.04616634e-32 -1.81201326e-32 -2.80188701e-10]
[ 4.18466538e-32 1.61645362e-47 1.40046325e-10]
[ 1.08535910e-49 1.61744942e-47 1.40046325e-10]
[-3.13849903e-32 -1.61670257e-47 -1.40046325e-10]
[ 1.56924952e-32 -2.71801989e-32 -1.40046325e-10]]
stress = [ 1.57329640e-11 1.57329640e-11 -1.17953838e-10 -3.30772805e-46
-1.13914823e-46 -4.26631264e-28]
energy per atom = -0.47374916458669514
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0