element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 09:37:31 -110.286505 2.146738
BFGS: 1 09:37:31 -110.492948 1.297855
BFGS: 2 09:37:31 -110.578492 0.723432
BFGS: 3 09:37:31 -110.601553 0.665883
BFGS: 4 09:37:31 -110.648271 0.536897
BFGS: 5 09:37:31 -110.697490 0.551689
BFGS: 6 09:37:31 -110.738967 0.453990
BFGS: 7 09:37:32 -110.767591 0.289492
BFGS: 8 09:37:32 -110.777883 0.074419
BFGS: 9 09:37:32 -110.778223 0.031848
BFGS: 10 09:37:32 -110.778318 0.030909
BFGS: 11 09:37:32 -110.778376 0.030326
BFGS: 12 09:37:32 -110.778506 0.030508
BFGS: 13 09:37:32 -110.778729 0.029076
BFGS: 14 09:37:32 -110.778953 0.027627
BFGS: 15 09:37:32 -110.779066 0.014960
BFGS: 16 09:37:32 -110.779089 0.005790
BFGS: 17 09:37:32 -110.779092 0.005636
BFGS: 18 09:37:32 -110.779094 0.005330
BFGS: 19 09:37:32 -110.779097 0.004601
BFGS: 20 09:37:32 -110.779102 0.006013
BFGS: 21 09:37:32 -110.779108 0.006356
BFGS: 22 09:37:32 -110.779113 0.003706
BFGS: 23 09:37:32 -110.779114 0.001443
BFGS: 24 09:37:32 -110.779114 0.001129
BFGS: 25 09:37:32 -110.779114 0.000993
BFGS: 26 09:37:32 -110.779114 0.000912
BFGS: 27 09:37:32 -110.779114 0.000913
BFGS: 28 09:37:32 -110.779115 0.000645
BFGS: 29 09:37:32 -110.779115 0.000299
BFGS: 30 09:37:32 -110.779115 0.000070
BFGS: 31 09:37:32 -110.779115 0.000009
BFGS: 32 09:37:32 -110.779115 0.000001
BFGS: 33 09:37:32 -110.779115 0.000000
BFGS: 34 09:37:32 -110.779115 0.000000
BFGS: 35 09:37:32 -110.779115 0.000000
Minimization converged after 35 steps.
Maximum force component: 5.600912397465896e-09 eV/Angstrom
Maximum stress component: 9.284509730156103e-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 = [[5.65955169e-02 8.85525260e-37 1.24017612e-01]
[9.43404483e-01 4.25052125e-35 8.75982388e-01]
[5.56595517e-01 5.00000000e-01 1.24017612e-01]
[4.43404483e-01 5.00000000e-01 8.75982388e-01]
[5.57711094e-01 1.65298049e-35 3.44156320e-01]
[4.42288906e-01 1.41684042e-35 6.55843680e-01]
[5.77110945e-02 5.00000000e-01 3.44156320e-01]
[9.42288906e-01 5.00000000e-01 6.55843680e-01]
[2.13367115e-01 1.18070035e-35 9.40421354e-01]
[7.86632885e-01 1.83008554e-35 5.95786459e-02]
[7.13367115e-01 5.00000000e-01 9.40421354e-01]
[2.86632885e-01 5.00000000e-01 5.95786459e-02]
[7.26579371e-01 3.18789094e-35 4.17939941e-01]
[2.73420629e-01 1.18070035e-35 5.82060059e-01]
[2.26579371e-01 5.00000000e-01 4.17939941e-01]
[7.73420629e-01 5.00000000e-01 5.82060059e-01]]
cellpar = Cell([[9.335487256188648, 7.129285093622658e-20, -0.06798164501265154], [1.9047591025360984e-20, 2.5487123359406283, -3.1016492401845436e-20], [0.48516760578683327, -4.7148422366962326e-20, 4.177466485929115]])
forces = [[ 2.75941472e-09 1.60246519e-29 4.00127426e-10]
[-2.75941472e-09 -1.59618212e-29 -4.00127426e-10]
[ 2.75941472e-09 1.59618212e-29 4.00127426e-10]
[-2.75941472e-09 -1.59618212e-29 -4.00127426e-10]
[ 3.13605565e-09 -4.44524113e-29 5.60091240e-09]
[-3.13605565e-09 4.44524113e-29 -5.60091240e-09]
[ 3.13605565e-09 -4.44524113e-29 5.60091240e-09]
[-3.13605565e-09 4.44524113e-29 -5.60091240e-09]
[ 3.08087558e-10 1.65480334e-29 -1.20032111e-09]
[-3.08087558e-10 -1.69250171e-29 1.20032111e-09]
[ 3.08087558e-10 1.65480334e-29 -1.20032111e-09]
[-3.08087558e-10 -1.69250171e-29 1.20032111e-09]
[-2.87883056e-09 -2.20774348e-29 2.85692215e-11]
[ 2.87883056e-09 2.20774348e-29 -2.85692215e-11]
[-2.87883056e-09 -2.23287572e-29 2.85692215e-11]
[ 2.87883056e-09 2.20774348e-29 -2.85692215e-11]]
stress = [ 2.41268379e-10 9.28450973e-10 1.22267531e-10 -7.35400125e-31
9.38599396e-11 -1.28986853e-30]
energy per atom = -6.9236946800388655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0