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_CuiGaoCui_2012_LiSi__MO_557492625287_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 15:14:05 -84.187357 4.704807
BFGS: 1 15:14:05 -89.076151 4.129299
BFGS: 2 15:14:05 -93.130109 2.713727
BFGS: 3 15:14:05 -95.228710 1.478483
BFGS: 4 15:14:05 -96.027171 1.241637
BFGS: 5 15:14:05 -96.401741 0.647884
BFGS: 6 15:14:05 -96.470921 0.326478
BFGS: 7 15:14:05 -96.498653 0.254872
BFGS: 8 15:14:05 -96.520058 0.287536
BFGS: 9 15:14:05 -96.590943 0.388972
BFGS: 10 15:14:05 -96.676795 0.380338
BFGS: 11 15:14:05 -96.740086 0.286295
BFGS: 12 15:14:05 -96.751518 0.301085
BFGS: 13 15:14:05 -96.765810 0.294798
BFGS: 14 15:14:05 -96.778407 0.277957
BFGS: 15 15:14:05 -96.806511 0.286404
BFGS: 16 15:14:05 -96.839093 0.310158
BFGS: 17 15:14:06 -96.867072 0.237534
BFGS: 18 15:14:06 -96.882378 0.080460
BFGS: 19 15:14:06 -96.884853 0.078624
BFGS: 20 15:14:06 -96.887122 0.083093
BFGS: 21 15:14:06 -96.888670 0.075454
BFGS: 22 15:14:06 -96.893383 0.074572
BFGS: 23 15:14:06 -96.897076 0.057664
BFGS: 24 15:14:06 -96.898574 0.019396
BFGS: 25 15:14:06 -96.898742 0.017146
BFGS: 26 15:14:06 -96.898760 0.017459
BFGS: 27 15:14:06 -96.898769 0.017093
BFGS: 28 15:14:06 -96.898798 0.015099
BFGS: 29 15:14:06 -96.898845 0.010335
BFGS: 30 15:14:06 -96.898891 0.003627
BFGS: 31 15:14:06 -96.898910 0.001089
BFGS: 32 15:14:07 -96.898913 0.000304
BFGS: 33 15:14:07 -96.898913 0.000051
BFGS: 34 15:14:07 -96.898913 0.000002
BFGS: 35 15:14:07 -96.898913 0.000001
BFGS: 36 15:14:07 -96.898913 0.000000
Minimization converged after 36 steps.
Maximum force component: 5.80004590849735e-09 eV/Angstrom
Maximum stress component: 7.759411988661061e-11 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 = [[3.78623419e-32 2.42886157e-32 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 5.83333333e-01]
[3.33333333e-01 6.66666667e-01 9.16666667e-01]
[1.00000000e+00 1.00000000e+00 7.50000000e-01]
[6.66666667e-01 3.33333333e-01 8.33333335e-02]
[3.33333333e-01 6.66666667e-01 4.16666667e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[2.50000000e-01 1.00000000e+00 2.50000000e-01]
[8.83228977e-12 2.50000000e-01 2.50000000e-01]
[4.16666667e-01 8.33333333e-02 5.83333333e-01]
[9.16666667e-01 3.33333333e-01 5.83333333e-01]
[6.66666667e-01 5.83333333e-01 5.83333333e-01]
[8.33333333e-02 4.16666667e-01 9.16666667e-01]
[5.83333333e-01 6.66666667e-01 9.16666667e-01]
[3.33333333e-01 9.16666667e-01 9.16666667e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 8.83204517e-12 7.50000000e-01]
[1.00000000e+00 7.50000000e-01 7.50000000e-01]
[9.16666667e-01 5.83333333e-01 8.33333333e-02]
[4.16666667e-01 3.33333333e-01 8.33333333e-02]
[6.66666667e-01 8.33333333e-02 8.33333333e-02]
[5.83333333e-01 9.16666667e-01 4.16666667e-01]
[8.33333333e-02 6.66666667e-01 4.16666667e-01]
[3.33333333e-01 4.16666667e-01 4.16666667e-01]]
cellpar = Cell([[9.375772209246927, -2.892058518947516e-14, 2.469160843099206e-17], [-4.68788610462344, 8.119656913304, 9.615301787035876e-17], [1.4732511255528157e-17, 4.757004892205567e-15, 5.7414644644557695]])
forces = [[ 1.17108272e-26 3.78119637e-24 4.56371205e-09]
[ 1.17087727e-26 3.78119566e-24 4.56371205e-09]
[ 1.17109299e-26 3.78119620e-24 4.56371205e-09]
[-1.17093891e-26 -3.78119602e-24 -4.56371205e-09]
[-1.17106218e-26 -3.78119673e-24 -4.56371205e-09]
[-1.17094918e-26 -3.78119584e-24 -4.56371205e-09]
[-4.41490313e-09 -3.95325529e-09 -2.10715524e-09]
[ 5.63107107e-09 -1.84679062e-09 -2.10715524e-09]
[-1.21616794e-09 5.80004591e-09 -2.10715524e-09]
[-4.41490313e-09 -3.95325529e-09 -2.10715524e-09]
[ 5.63107107e-09 -1.84679062e-09 -2.10715524e-09]
[-1.21616794e-09 5.80004591e-09 -2.10715524e-09]
[-4.41490313e-09 -3.95325529e-09 -2.10715524e-09]
[ 5.63107107e-09 -1.84679062e-09 -2.10715524e-09]
[-1.21616794e-09 5.80004591e-09 -2.10715524e-09]
[ 4.41490313e-09 3.95325529e-09 2.10715524e-09]
[-5.63107107e-09 1.84679062e-09 2.10715524e-09]
[ 1.21616794e-09 -5.80004591e-09 2.10715524e-09]
[ 4.41490313e-09 3.95325529e-09 2.10715524e-09]
[-5.63107107e-09 1.84679062e-09 2.10715524e-09]
[ 1.21616794e-09 -5.80004591e-09 2.10715524e-09]
[ 4.41490313e-09 3.95325529e-09 2.10715524e-09]
[-5.63107107e-09 1.84679062e-09 2.10715524e-09]
[ 1.21616794e-09 -5.80004591e-09 2.10715524e-09]]
stress = [-7.75941199e-11 -7.75941199e-11 6.27562342e-11 9.67383886e-26
1.15649702e-26 -1.72091951e-26]
energy per atom = -4.037454706167753
===============================================
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_230_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.