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:
SW_LeeHwang_2012GGA_Si__MO_040570764911_001
==== 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 09:44:57 -21.213470 10.180393
BFGS: 1 09:44:57 -22.551876 9.755009
BFGS: 2 09:44:57 -23.882221 9.332220
BFGS: 3 09:44:57 -25.194046 8.909390
BFGS: 4 09:44:57 -26.473515 8.484002
BFGS: 5 09:44:57 -27.704241 8.053753
BFGS: 6 09:44:57 -28.869174 7.616836
BFGS: 7 09:44:57 -29.953162 7.172331
BFGS: 8 09:44:57 -30.945326 6.720570
BFGS: 9 09:44:57 -31.840353 6.263261
BFGS: 10 09:44:57 -32.638390 5.803290
BFGS: 11 09:44:57 -33.343874 5.344281
BFGS: 12 09:44:57 -33.963939 4.890079
BFGS: 13 09:44:57 -34.506925 4.444317
BFGS: 14 09:44:57 -34.981281 4.010132
BFGS: 15 09:44:57 -35.394883 3.590052
BFGS: 16 09:44:57 -35.754716 3.185982
BFGS: 17 09:44:57 -36.066783 2.799277
BFGS: 18 09:44:57 -36.336157 2.430823
BFGS: 19 09:44:57 -36.567093 2.095175
BFGS: 20 09:44:58 -36.763170 1.791636
BFGS: 21 09:44:58 -36.927416 1.501888
BFGS: 22 09:44:58 -37.062429 1.225621
BFGS: 23 09:44:58 -37.170466 0.962511
BFGS: 24 09:44:58 -37.253417 0.712626
BFGS: 25 09:44:58 -37.312766 0.477766
BFGS: 26 09:44:58 -37.350851 0.257854
BFGS: 27 09:44:58 -37.370147 0.305539
BFGS: 28 09:44:58 -37.375085 0.304224
BFGS: 29 09:44:58 -37.379850 0.275348
BFGS: 30 09:44:58 -37.384438 0.217446
BFGS: 31 09:44:58 -37.386893 0.170196
BFGS: 32 09:44:58 -37.388766 0.135534
BFGS: 33 09:44:58 -37.391596 0.100055
BFGS: 34 09:44:58 -37.395877 0.122289
BFGS: 35 09:44:58 -37.399809 0.096994
BFGS: 36 09:44:58 -37.401632 0.035891
BFGS: 37 09:44:58 -37.401831 0.008819
BFGS: 38 09:44:58 -37.401835 0.006996
BFGS: 39 09:44:58 -37.401837 0.007392
BFGS: 40 09:44:58 -37.401845 0.008086
BFGS: 41 09:44:58 -37.401860 0.008261
BFGS: 42 09:44:58 -37.401886 0.007790
BFGS: 43 09:44:58 -37.401911 0.005774
BFGS: 44 09:44:58 -37.401923 0.003293
BFGS: 45 09:44:58 -37.401926 0.001511
BFGS: 46 09:44:58 -37.401926 0.000582
BFGS: 47 09:44:58 -37.401927 0.000155
BFGS: 48 09:44:58 -37.401927 0.000034
BFGS: 49 09:44:58 -37.401927 0.000005
BFGS: 50 09:44:58 -37.401927 0.000000
BFGS: 51 09:44:58 -37.401927 0.000000
BFGS: 52 09:44:58 -37.401927 0.000000
Minimization converged after 52 steps.
Maximum force component: 6.907606236138121e-10 eV/Angstrom
Maximum stress component: 3.8753289086349365e-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 = [[3.72622465e-36 2.96984349e-01 2.47119513e-32]
[3.27668877e-37 7.03015651e-01 5.93086830e-32]
[3.14023094e-36 7.96984349e-01 5.00000000e-01]
[0.00000000e+00 2.03015651e-01 5.00000000e-01]
[5.00000000e-01 2.96984349e-01 5.00000000e-01]
[5.00000000e-01 7.03015651e-01 5.00000000e-01]
[5.00000000e-01 7.96984349e-01 1.97695610e-32]
[5.00000000e-01 2.03015651e-01 0.00000000e+00]
[2.10552790e-01 1.00000000e+00 9.20589195e-37]
[7.89447210e-01 1.00000000e+00 0.00000000e+00]
[2.10552790e-01 5.00000000e-01 5.00000000e-01]
[7.89447210e-01 5.00000000e-01 5.00000000e-01]
[7.10552790e-01 1.00000000e+00 5.00000000e-01]
[2.89447210e-01 1.00000000e+00 5.00000000e-01]
[7.10552790e-01 5.00000000e-01 0.00000000e+00]
[2.89447210e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[5.822273677315679, 5.78076510006753e-53, 7.56580370713521e-37], [-6.828957705211055e-53, 10.08066517634603, 7.408542581646825e-16], [-9.170934706012252e-37, 3.9072385080457675e-16, 4.98785041911257]])
forces = [[ 4.48531649e-33 2.79041864e-10 2.05075111e-26]
[-4.48531649e-33 -2.79041864e-10 -2.05075111e-26]
[ 4.48531649e-33 2.79041864e-10 2.05075111e-26]
[ 1.89031681e-63 -2.79041864e-10 -2.05075111e-26]
[ 4.48531649e-33 2.79041864e-10 2.05075111e-26]
[-2.24265824e-33 -2.79041864e-10 -2.05075072e-26]
[ 4.48531649e-33 2.79041864e-10 2.05075101e-26]
[-2.24265824e-33 -2.79041864e-10 -2.05075111e-26]
[ 6.90760624e-10 7.52506764e-49 9.60625048e-33]
[-6.90760624e-10 -2.25752029e-49 -2.88187514e-33]
[ 6.90760624e-10 6.02005411e-49 7.68500038e-33]
[-6.90760624e-10 -6.85836003e-63 -8.97614845e-47]
[ 6.90760624e-10 3.01002706e-49 3.84250019e-33]
[-6.90760624e-10 -3.01002706e-49 -3.84250019e-33]
[ 6.90760624e-10 6.85836003e-63 8.97614845e-47]
[-6.90760624e-10 -6.02005411e-49 -7.68500038e-33]]
stress = [ 2.05249853e-11 1.45917177e-11 3.87532891e-11 -5.43703506e-27
-1.45554580e-48 -7.73222441e-65]
energy per atom = -2.3376204083517393
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0