element(s):
['Si']
AFLOW prototype label:
A_hR8_148_cf
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827']
model name:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0. 0.28578699]
[0.73333873 0.76862656 0.24665043]]
spacegroup = 148
cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]]
=========================================
Step Time Energy fmax
BFGS: 0 16:14:39 -102.395293 1.439332
BFGS: 1 16:14:39 -102.706368 1.094703
BFGS: 2 16:14:39 -103.182037 0.908416
BFGS: 3 16:14:39 -103.523793 0.765964
BFGS: 4 16:14:40 -103.887170 0.924415
BFGS: 5 16:14:40 -104.339707 1.237964
BFGS: 6 16:14:40 -104.865317 1.481978
BFGS: 7 16:14:40 -105.405659 1.501540
BFGS: 8 16:14:40 -105.873252 1.131554
BFGS: 9 16:14:40 -106.143725 0.425246
BFGS: 10 16:14:40 -106.172529 0.438532
BFGS: 11 16:14:40 -106.177650 0.356621
BFGS: 12 16:14:40 -106.181038 0.336679
BFGS: 13 16:14:40 -106.197879 0.264192
BFGS: 14 16:14:40 -106.210874 0.210671
BFGS: 15 16:14:40 -106.220717 0.167189
BFGS: 16 16:14:40 -106.227821 0.129871
BFGS: 17 16:14:40 -106.232721 0.096942
BFGS: 18 16:14:40 -106.236261 0.116843
BFGS: 19 16:14:40 -106.239356 0.136274
BFGS: 20 16:14:40 -106.244087 0.148799
BFGS: 21 16:14:40 -106.247550 0.140329
BFGS: 22 16:14:40 -106.250451 0.120458
BFGS: 23 16:14:40 -106.252932 0.100390
BFGS: 24 16:14:40 -106.255372 0.085681
BFGS: 25 16:14:40 -106.258104 0.077910
BFGS: 26 16:14:40 -106.262141 0.107395
BFGS: 27 16:14:40 -106.266782 0.117254
BFGS: 28 16:14:40 -106.272286 0.105534
BFGS: 29 16:14:40 -106.277914 0.060733
BFGS: 30 16:14:40 -106.279519 0.018318
BFGS: 31 16:14:40 -106.279760 0.002992
BFGS: 32 16:14:40 -106.279778 0.000619
BFGS: 33 16:14:40 -106.279779 0.000174
BFGS: 34 16:14:40 -106.279779 0.000044
BFGS: 35 16:14:40 -106.279779 0.000005
BFGS: 36 16:14:40 -106.279779 0.000001
BFGS: 37 16:14:41 -106.279779 0.000000
BFGS: 38 16:14:41 -106.279779 0.000000
BFGS: 39 16:14:41 -106.279779 0.000000
BFGS: 40 16:14:41 -106.279779 0.000000
Minimization converged after 40 steps.
Maximum force component: 4.0505249201035686e-09 eV/Angstrom
Maximum stress component: 1.1269021672117382e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.88086426e-32 9.58983205e-32 2.04711907e-01]
[6.66666667e-01 3.33333333e-01 5.38045240e-01]
[3.33333333e-01 6.66666667e-01 8.71378574e-01]
[1.00000000e+00 1.00000000e+00 7.95288093e-01]
[6.66666667e-01 3.33333333e-01 1.28621426e-01]
[3.33333333e-01 6.66666667e-01 4.61954760e-01]
[7.34903969e-01 7.65096031e-01 2.65096031e-01]
[2.34903969e-01 9.69807938e-01 2.65096031e-01]
[3.01920621e-02 2.65096031e-01 2.65096031e-01]
[4.01570636e-01 9.84293644e-02 5.98429364e-01]
[9.01570636e-01 3.03141271e-01 5.98429364e-01]
[6.96858729e-01 5.98429364e-01 5.98429364e-01]
[6.82373023e-02 4.31762698e-01 9.31762698e-01]
[5.68237302e-01 6.36474605e-01 9.31762698e-01]
[3.63525395e-01 9.31762698e-01 9.31762698e-01]
[2.65096031e-01 2.34903969e-01 7.34903969e-01]
[7.65096031e-01 3.01920621e-02 7.34903969e-01]
[9.69807938e-01 7.34903969e-01 7.34903969e-01]
[9.31762698e-01 5.68237302e-01 6.82373023e-02]
[4.31762698e-01 3.63525395e-01 6.82373023e-02]
[6.36474605e-01 6.82373023e-02 6.82373023e-02]
[5.98429364e-01 9.01570636e-01 4.01570636e-01]
[9.84293644e-02 6.96858729e-01 4.01570636e-01]
[3.03141271e-01 4.01570636e-01 4.01570636e-01]]
cellpar = Cell([[9.498582529376757, -3.973984883949976e-14, 4.612703693322917e-17], [-4.7492912646883445, 8.226013770383336, 4.979018764180231e-17], [2.7152608862436733e-17, 4.7945160507952455e-15, 5.816670119562515]])
forces = [[-1.89081238e-26 -3.33873270e-24 -4.05052492e-09]
[-1.89081238e-26 -3.33873270e-24 -4.05052492e-09]
[-1.89081238e-26 -3.33873270e-24 -4.05052492e-09]
[ 1.89080198e-26 3.33873288e-24 4.05052492e-09]
[ 1.89081238e-26 3.33873270e-24 4.05052492e-09]
[ 1.89081238e-26 3.33873270e-24 4.05052492e-09]
[ 1.23751101e-09 -1.62784807e-09 -4.16691676e-10]
[ 7.91002278e-10 1.88564000e-09 -4.16691676e-10]
[-2.02851328e-09 -2.57791935e-10 -4.16691676e-10]
[ 1.23751101e-09 -1.62784807e-09 -4.16691676e-10]
[ 7.91002278e-10 1.88564000e-09 -4.16691676e-10]
[-2.02851328e-09 -2.57791935e-10 -4.16691676e-10]
[ 1.23751101e-09 -1.62784807e-09 -4.16691676e-10]
[ 7.91002278e-10 1.88564000e-09 -4.16691676e-10]
[-2.02851328e-09 -2.57791935e-10 -4.16691676e-10]
[-1.23751101e-09 1.62784807e-09 4.16691676e-10]
[-7.91002278e-10 -1.88564000e-09 4.16691676e-10]
[ 2.02851328e-09 2.57791935e-10 4.16691676e-10]
[-1.23751101e-09 1.62784807e-09 4.16691676e-10]
[-7.91002278e-10 -1.88564000e-09 4.16691676e-10]
[ 2.02851328e-09 2.57791935e-10 4.16691676e-10]
[-1.23751101e-09 1.62784807e-09 4.16691676e-10]
[-7.91002278e-10 -1.88564000e-09 4.16691676e-10]
[ 2.02851328e-09 2.57791935e-10 4.16691676e-10]]
stress = [-1.12690217e-10 -1.12690217e-10 5.61023941e-11 1.22039951e-25
1.05244800e-26 -1.07323236e-26]
energy per atom = -4.42832411295678
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.