element(s):
['Si']
AFLOW prototype label:
A_oF16_69_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474']
model name:
Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si']
representative atom coordinates = [[0. 0.27623302 0. ]
[0.22815526 0. 0. ]]
spacegroup = 69
cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]]
=========================================
Step Time Energy fmax
BFGS: 0 14:20:07 -66.291364 1.1053
BFGS: 1 14:20:07 -66.427907 1.0010
BFGS: 2 14:20:07 -66.788623 0.5931
BFGS: 3 14:20:07 -67.045879 0.5266
BFGS: 4 14:20:07 -67.248949 0.5190
BFGS: 5 14:20:07 -67.381726 0.5803
BFGS: 6 14:20:07 -67.437601 0.6027
BFGS: 7 14:20:07 -67.468253 0.6065
BFGS: 8 14:20:07 -67.556951 0.6306
BFGS: 9 14:20:07 -67.603970 0.6336
BFGS: 10 14:20:07 -67.633523 0.6218
BFGS: 11 14:20:07 -67.672384 0.5912
BFGS: 12 14:20:07 -67.714940 0.5515
BFGS: 13 14:20:07 -67.761596 0.5193
BFGS: 14 14:20:07 -67.811168 0.4739
BFGS: 15 14:20:07 -67.862496 0.4153
BFGS: 16 14:20:07 -67.914098 0.4626
BFGS: 17 14:20:07 -67.963528 0.5447
BFGS: 18 14:20:07 -68.006772 0.6117
BFGS: 19 14:20:08 -68.035135 0.6379
BFGS: 20 14:20:08 -68.043357 0.5808
BFGS: 21 14:20:08 -68.058244 0.3904
BFGS: 22 14:20:08 -68.070840 0.1906
BFGS: 23 14:20:08 -68.081991 0.0975
BFGS: 24 14:20:08 -68.085075 0.0743
BFGS: 25 14:20:08 -68.085524 0.0598
BFGS: 26 14:20:08 -68.085674 0.0573
BFGS: 27 14:20:08 -68.085914 0.0637
BFGS: 28 14:20:08 -68.086579 0.0663
BFGS: 29 14:20:08 -68.087591 0.0563
BFGS: 30 14:20:08 -68.088372 0.0441
BFGS: 31 14:20:08 -68.088679 0.0137
BFGS: 32 14:20:08 -68.088706 0.0011
BFGS: 33 14:20:08 -68.088707 0.0001
BFGS: 34 14:20:08 -68.088707 0.0000
BFGS: 35 14:20:08 -68.088707 0.0000
BFGS: 36 14:20:08 -68.088707 0.0000
BFGS: 37 14:20:08 -68.088707 0.0000
BFGS: 38 14:20:08 -68.088707 0.0000
Minimization converged after 38 steps.
Maximum force component: 1.5698024229799346e-09 eV/Angstrom
Maximum stress component: 6.537681457504083e-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']
basis = [[0.00000000e+00 2.50000000e-01 0.00000000e+00]
[1.14022961e-36 7.50000000e-01 3.90017380e-35]
[0.00000000e+00 7.50000000e-01 5.00000000e-01]
[1.31067620e-36 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 3.90017380e-35]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 1.00000000e+00 6.84472912e-37]
[7.50000000e-01 1.00000000e+00 0.00000000e+00]
[2.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 5.00000000e-01]
[7.50000000e-01 1.00000000e+00 5.00000000e-01]
[2.50000000e-01 1.00000000e+00 5.00000000e-01]
[7.50000000e-01 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.155992288690322, -6.636162195367985e-58, 1.3187432024140255e-37], [-2.183501054291072e-55, 8.9304406067076, -1.7217274179796138e-18], [1.726417411501388e-36, -8.741750654410503e-19, 4.9380618529598275]])
forces = [[ 3.83818156e-65 -1.56980242e-09 3.02647091e-28]
[-3.83818156e-65 1.56980242e-09 -3.02647091e-28]
[ 3.83818156e-65 -1.56980242e-09 3.02647091e-28]
[-3.83818156e-65 1.56980242e-09 -3.02647091e-28]
[ 3.83818156e-65 -1.56980242e-09 3.02647091e-28]
[-3.83818156e-65 1.56980242e-09 -3.02647091e-28]
[ 3.83818156e-65 -1.56980242e-09 3.02647091e-28]
[-3.83818156e-65 1.56980242e-09 -3.02647091e-28]
[-9.00253930e-10 5.38751979e-51 -3.04331558e-32]
[ 9.00253930e-10 -1.07750396e-50 6.08663116e-32]
[-9.00253930e-10 1.07750396e-50 -6.08663116e-32]
[ 9.00253930e-10 -1.07750396e-50 6.08663116e-32]
[-9.00253930e-10 1.07750396e-50 -6.08663116e-32]
[ 9.00253930e-10 -1.07750396e-50 6.08663116e-32]
[-9.00253930e-10 1.07750396e-50 -6.08663116e-32]
[ 9.00253930e-10 -1.07750396e-50 6.08663116e-32]]
stress = [ 2.35355036e-11 -6.53768146e-11 2.47327754e-11 -5.91837118e-90
-2.42059248e-34 5.37085289e-66]
energy per atom = -4.255544159804745
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.