element(s):
['C', 'Si']
AFLOW prototype label:
AB_hR10_160_5a_5a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05]
[0.0000000e+00 0.0000000e+00 1.3337495e-01]
[0.0000000e+00 0.0000000e+00 3.9985640e-01]
[0.0000000e+00 0.0000000e+00 5.9988099e-01]
[0.0000000e+00 0.0000000e+00 8.6665943e-01]
[0.0000000e+00 0.0000000e+00 5.0012085e-02]
[0.0000000e+00 0.0000000e+00 1.8339693e-01]
[0.0000000e+00 0.0000000e+00 4.4999402e-01]
[0.0000000e+00 0.0000000e+00 6.5002301e-01]
[0.0000000e+00 0.0000000e+00 9.1667619e-01]]
spacegroup = 160
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]]
=========================================
Step Time Energy fmax
BFGS: 0 15:58:27 -10.153610 1.8063
BFGS: 1 15:58:28 -8.771086 10.1447
BFGS: 2 15:58:28 -10.175094 1.3507
BFGS: 3 15:58:28 -9.971093 4.0521
BFGS: 4 15:58:28 -10.193721 0.3665
BFGS: 5 15:58:28 -10.147396 1.6602
BFGS: 6 15:58:28 -10.195762 0.0967
BFGS: 7 15:58:28 -10.195846 0.0920
BFGS: 8 15:58:28 -10.196481 0.0867
BFGS: 9 15:58:28 -10.196141 0.3410
BFGS: 10 15:58:28 -10.197875 0.0647
BFGS: 11 15:58:28 -10.197971 0.0246
BFGS: 12 15:58:28 -10.198078 0.0342
BFGS: 13 15:58:28 -10.198125 0.0321
BFGS: 14 15:58:28 -10.198150 0.0106
BFGS: 15 15:58:28 -10.198158 0.0117
BFGS: 16 15:58:28 -10.198172 0.0198
BFGS: 17 15:58:28 -10.198206 0.0446
BFGS: 18 15:58:28 -10.198292 0.0831
BFGS: 19 15:58:28 -10.198493 0.1352
BFGS: 20 15:58:28 -10.198895 0.1856
BFGS: 21 15:58:28 -10.199464 0.1842
BFGS: 22 15:58:28 -10.199881 0.0990
BFGS: 23 15:58:28 -10.199991 0.0207
BFGS: 24 15:58:28 -10.200000 0.0007
BFGS: 25 15:58:28 -10.200000 0.0002
BFGS: 26 15:58:28 -10.200000 0.0001
BFGS: 27 15:58:28 -10.200000 0.0001
BFGS: 28 15:58:28 -10.200000 0.0000
BFGS: 29 15:58:28 -10.200000 0.0000
BFGS: 30 15:58:28 -10.200000 0.0000
BFGS: 31 15:58:28 -10.200000 0.0000
BFGS: 32 15:58:28 -10.200000 0.0000
Minimization converged after 32 steps.
Maximum force component: 1.6387831832294832e-09 eV/Angstrom
Maximum stress component: 2.253410877414421e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[6.35217074e-35 0.00000000e+00 9.99990943e-01]
[6.66666667e-01 3.33333333e-01 3.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66657610e-01]
[0.00000000e+00 0.00000000e+00 1.33324277e-01]
[6.66666667e-01 3.33333333e-01 4.66657610e-01]
[3.33333333e-01 6.66666667e-01 7.99990943e-01]
[1.93704530e-18 0.00000000e+00 3.99990943e-01]
[6.66666667e-01 3.33333333e-01 7.33324277e-01]
[3.33333333e-01 6.66666667e-01 6.66576100e-02]
[0.00000000e+00 0.00000000e+00 5.99990943e-01]
[6.66666667e-01 3.33333333e-01 9.33324277e-01]
[3.33333333e-01 6.66666667e-01 2.66657610e-01]
[0.00000000e+00 1.00000000e+00 8.66657610e-01]
[6.66666667e-01 3.33333333e-01 1.99990943e-01]
[3.33333333e-01 6.66666667e-01 5.33324277e-01]
[0.00000000e+00 0.00000000e+00 4.99909434e-02]
[6.66666667e-01 3.33333333e-01 3.83324277e-01]
[3.33333333e-01 6.66666667e-01 7.16657610e-01]
[0.00000000e+00 0.00000000e+00 1.83324277e-01]
[6.66666667e-01 3.33333333e-01 5.16657610e-01]
[3.33333333e-01 6.66666667e-01 8.49990943e-01]
[0.00000000e+00 0.00000000e+00 4.49990943e-01]
[6.66666667e-01 3.33333333e-01 7.83324277e-01]
[3.33333333e-01 6.66666667e-01 1.16657610e-01]
[0.00000000e+00 0.00000000e+00 6.49990943e-01]
[6.66666667e-01 3.33333333e-01 9.83324277e-01]
[3.33333333e-01 6.66666667e-01 3.16657610e-01]
[0.00000000e+00 1.00000000e+00 9.16657610e-01]
[6.66666667e-01 3.33333333e-01 2.49990943e-01]
[3.33333333e-01 6.66666667e-01 5.83324277e-01]]
cellpar = Cell([[3.0826991811952382, -2.334068181068918e-18, 2.1189438724187463e-16], [-1.5413495905976191, 2.669695803140564, 4.342153917639594e-16], [2.5958172511940902e-15, 7.862251233549523e-15, 37.75520012209612]])
forces = [[ 2.42269837e-26 7.33790611e-26 3.52372502e-10]
[ 2.42269837e-26 7.33790611e-26 3.52372502e-10]
[ 2.42277943e-26 7.33781250e-26 3.52372502e-10]
[ 5.20801870e-26 1.57753901e-25 7.57534184e-10]
[ 5.20812678e-26 1.57751093e-25 7.57534184e-10]
[ 5.20834295e-26 1.57751093e-25 7.57534184e-10]
[ 8.74825208e-26 2.64968405e-25 1.27240085e-09]
[ 8.74825208e-26 2.64968405e-25 1.27240085e-09]
[ 8.74846824e-26 2.64966533e-25 1.27240085e-09]
[ 4.70739880e-27 1.42915186e-26 6.85931312e-11]
[ 4.70739880e-27 1.42915186e-26 6.85931312e-11]
[ 4.70739880e-27 1.42915186e-26 6.85931312e-11]
[ 1.12671654e-25 3.41265850e-25 1.63878318e-09]
[ 1.12672735e-25 3.41264914e-25 1.63878318e-09]
[ 1.12672735e-25 3.41264914e-25 1.63878318e-09]
[ 2.39430427e-26 7.25527329e-26 3.48368445e-10]
[ 2.39430427e-26 7.25527329e-26 3.48368445e-10]
[ 2.39430427e-26 7.25527329e-26 3.48368445e-10]
[-8.72902350e-26 -2.64386007e-25 -1.26960413e-09]
[-8.72902350e-26 -2.64386007e-25 -1.26960413e-09]
[-8.72910456e-26 -2.64385071e-25 -1.26960413e-09]
[-1.07921589e-26 -3.27042953e-26 -1.57030833e-10]
[-1.07943205e-26 -3.27042953e-26 -1.57030833e-10]
[-1.07932397e-26 -3.27033593e-26 -1.57030833e-10]
[-1.09214496e-25 -3.30791363e-25 -1.58848830e-09]
[-1.09214766e-25 -3.30791363e-25 -1.58848830e-09]
[-1.09214766e-25 -3.30791363e-25 -1.58848830e-09]
[-9.78319204e-26 -2.96314826e-25 -1.42292903e-09]
[-9.78319204e-26 -2.96314826e-25 -1.42292903e-09]
[-9.78319204e-26 -2.96314826e-25 -1.42292903e-09]]
stress = [-2.25341088e-11 -2.25341088e-11 1.84530233e-11 -7.15108970e-26
1.25802360e-25 4.62753672e-27]
energy per atom = -0.3400000000065689
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0