element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 227
cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
Step Time Energy fmax
BFGS: 0 10:42:07 11.207699 7.793560
BFGS: 1 10:42:07 10.048766 7.659855
BFGS: 2 10:42:08 8.909441 7.532182
BFGS: 3 10:42:08 7.788791 7.410928
BFGS: 4 10:42:08 6.685819 7.296544
BFGS: 5 10:42:08 5.599458 7.189555
BFGS: 6 10:42:08 4.528553 7.090565
BFGS: 7 10:42:08 3.471854 7.000271
BFGS: 8 10:42:08 2.427997 6.919470
BFGS: 9 10:42:08 1.395493 6.849070
BFGS: 10 10:42:08 0.372705 6.790098
BFGS: 11 10:42:08 -0.642165 6.743714
BFGS: 12 10:42:08 -1.651103 6.711216
BFGS: 13 10:42:08 -2.656297 6.694048
BFGS: 14 10:42:08 -3.660164 6.693811
BFGS: 15 10:42:08 -4.665374 6.712262
BFGS: 16 10:42:08 -5.674872 6.751319
BFGS: 17 10:42:08 -6.691903 6.813054
BFGS: 18 10:42:08 -7.720033 6.899689
BFGS: 19 10:42:08 -8.763173 7.013577
BFGS: 20 10:42:08 -9.825592 7.157182
BFGS: 21 10:42:08 -10.911940 7.333038
BFGS: 22 10:42:08 -12.027245 7.543712
BFGS: 23 10:42:08 -13.176921 7.791733
BFGS: 24 10:42:08 -14.366753 8.079518
BFGS: 25 10:42:08 -15.602875 8.409267
BFGS: 26 10:42:08 -16.891726 8.782844
BFGS: 27 10:42:08 -18.239990 9.201625
BFGS: 28 10:42:08 -19.654510 9.666317
BFGS: 29 10:42:08 -21.142174 10.176750
BFGS: 30 10:42:09 -22.709760 10.731635
BFGS: 31 10:42:09 -24.363755 11.328284
BFGS: 32 10:42:09 -26.110118 11.962310
BFGS: 33 10:42:09 -27.954000 12.627286
BFGS: 34 10:42:09 -29.899414 13.314392
BFGS: 35 10:42:09 -31.948850 14.012051
BFGS: 36 10:42:09 -34.102828 14.705558
BFGS: 37 10:42:09 -36.359408 15.376745
BFGS: 38 10:42:09 -38.713646 16.003687
BFGS: 39 10:42:09 -41.157013 16.560484
BFGS: 40 10:42:09 -43.676792 17.017169
BFGS: 41 10:42:09 -46.255466 17.339769
BFGS: 42 10:42:09 -48.870138 17.490578
BFGS: 43 10:42:09 -51.492009 17.428692
BFGS: 44 10:42:09 -54.085951 17.110862
BFGS: 45 10:42:09 -56.610250 16.492703
BFGS: 46 10:42:09 -59.016547 15.530324
BFGS: 47 10:42:09 -61.250061 14.182379
BFGS: 48 10:42:09 -63.250154 12.412566
BFGS: 49 10:42:09 -64.951301 10.192547
BFGS: 50 10:42:09 -66.284528 7.505226
BFGS: 51 10:42:09 -67.179357 4.348285
BFGS: 52 10:42:09 -67.566301 0.737831
BFGS: 53 10:42:10 -67.576845 0.052800
BFGS: 54 10:42:10 -67.576898 0.000534
BFGS: 55 10:42:10 -67.576898 0.000000
BFGS: 56 10:42:10 -67.576898 0.000000
Minimization converged after 56 steps.
Maximum force component: 3.687823869943009e-30 eV/Angstrom
Maximum stress component: 2.9149226507515557e-13 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 = [[0.125 0.125 0.125]
[0.875 0.375 0.625]
[0.375 0.625 0.875]
[0.625 0.875 0.375]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.125 0.625 0.625]
[0.875 0.875 0.125]
[0.375 0.125 0.375]
[0.375 0.375 0.125]
[0.875 0.125 0.875]
[0.625 0.125 0.625]
[0.125 0.875 0.875]
[0.125 0.375 0.375]
[0.625 0.625 0.125]]
cellpar = Cell([[5.609846570723096, -7.03318662103543e-33, 1.3339098375056655e-32], [-1.572045861212456e-32, 5.609846570723096, -5.849263630058105e-17], [-2.575106356024971e-32, -5.849263630058102e-17, 5.609846570723096]])
forces = [[ 6.53032561e-63 -2.02830313e-30 -1.84391193e-31]
[-1.84391193e-31 2.67367231e-30 -3.68782387e-31]
[ 1.53241933e-62 -1.84391193e-30 -2.21269432e-30]
[-1.79781414e-30 4.60977984e-31 1.65952074e-30]
[-1.84391193e-30 -1.33683615e-30 -3.91831286e-31]
[-9.21955967e-31 3.51495713e-30 -1.29073835e-30]
[ 9.21955967e-31 -2.76586790e-30 2.88390963e-47]
[ 7.26040324e-31 -9.21955967e-31 -2.22421877e-30]
[-1.84391193e-30 -1.19854276e-30 4.60977984e-32]
[ 1.72866744e-30 -1.10634716e-30 2.21269432e-30]
[-1.29073835e-30 3.68782387e-30 -3.84521284e-47]
[-2.76586790e-30 7.37564774e-31 -2.62757451e-30]
[-8.29760371e-31 -2.21269432e-30 -5.53173580e-31]
[ 1.10634716e-30 1.92260642e-48 -1.84391193e-31]
[ 2.21269432e-30 -9.21955967e-32 -3.68782387e-31]
[ 1.84391193e-31 -7.37564774e-31 -1.29073835e-30]]
stress = [ 2.91492265e-13 2.91492265e-13 2.91492265e-13 -3.63020072e-29
3.26390302e-35 -3.53088853e-52]
energy per atom = -4.223556145027075
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0