element(s):
['Si']
AFLOW prototype label:
A_hP68_194_ef2h2kl
Parameter names:
['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489']
model name:
SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0.31830311]
[0.33333333 0.66666667 0.31966704]
[0.53480654 0.06961308 0.25 ]
[0.79763157 0.59526314 0.25 ]
[0.54218647 0.08437294 0.63526904]
[0.87644393 0.75288786 0.13867556]
[0.28059813 0.94999927 0.06456149]]
spacegroup = 194
cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]]
=========================================
Step Time Energy fmax
BFGS: 0 14:45:58 -364.493555 0.337649
BFGS: 1 14:45:58 -364.509288 0.331413
BFGS: 2 14:45:58 -364.551601 0.296328
BFGS: 3 14:45:58 -364.558463 0.287517
BFGS: 4 14:45:58 -364.586607 0.245118
BFGS: 5 14:45:58 -364.602686 0.212340
BFGS: 6 14:45:58 -364.619726 0.179100
BFGS: 7 14:45:58 -364.639399 0.155577
BFGS: 8 14:45:58 -364.659941 0.142808
BFGS: 9 14:45:58 -364.679513 0.126051
BFGS: 10 14:45:58 -364.695749 0.112860
BFGS: 11 14:45:58 -364.706047 0.077453
BFGS: 12 14:45:58 -364.708724 0.057036
BFGS: 13 14:45:58 -364.710702 0.046312
BFGS: 14 14:45:58 -364.711657 0.037866
BFGS: 15 14:45:58 -364.712095 0.024490
BFGS: 16 14:45:58 -364.712358 0.023774
BFGS: 17 14:45:58 -364.712550 0.015299
BFGS: 18 14:45:59 -364.712681 0.011950
BFGS: 19 14:45:59 -364.712772 0.010854
BFGS: 20 14:45:59 -364.712842 0.012880
BFGS: 21 14:45:59 -364.712897 0.012240
BFGS: 22 14:45:59 -364.712930 0.012733
BFGS: 23 14:45:59 -364.712946 0.012541
BFGS: 24 14:45:59 -364.712957 0.012028
BFGS: 25 14:45:59 -364.712972 0.011239
BFGS: 26 14:45:59 -364.712998 0.010109
BFGS: 27 14:45:59 -364.713045 0.008688
BFGS: 28 14:45:59 -364.713122 0.010849
BFGS: 29 14:45:59 -364.713235 0.013533
BFGS: 30 14:45:59 -364.713371 0.012446
BFGS: 31 14:45:59 -364.713494 0.008935
BFGS: 32 14:45:59 -364.713569 0.008375
BFGS: 33 14:45:59 -364.713603 0.005927
BFGS: 34 14:45:59 -364.713619 0.004082
BFGS: 35 14:45:59 -364.713628 0.003064
BFGS: 36 14:45:59 -364.713634 0.001775
BFGS: 37 14:45:59 -364.713636 0.001398
BFGS: 38 14:45:59 -364.713636 0.001006
BFGS: 39 14:45:59 -364.713636 0.000419
BFGS: 40 14:46:00 -364.713636 0.000076
BFGS: 41 14:46:00 -364.713636 0.000023
BFGS: 42 14:46:00 -364.713636 0.000017
BFGS: 43 14:46:00 -364.713636 0.000008
BFGS: 44 14:46:00 -364.713636 0.000003
BFGS: 45 14:46:00 -364.713636 0.000001
BFGS: 46 14:46:00 -364.713636 0.000000
BFGS: 47 14:46:00 -364.713636 0.000000
BFGS: 48 14:46:00 -364.713636 0.000000
BFGS: 49 14:46:00 -364.713636 0.000000
BFGS: 50 14:46:00 -364.713636 0.000000
BFGS: 51 14:46:00 -364.713636 0.000000
BFGS: 52 14:46:00 -364.713636 0.000000
Minimization converged after 52 steps.
Maximum force component: 7.647029479258828e-09 eV/Angstrom
Maximum stress component: 3.054050986841153e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.87920556e-35 1.58415719e-35 3.18452464e-01]
[0.00000000e+00 0.00000000e+00 8.18452464e-01]
[1.21390263e-37 0.00000000e+00 6.81547536e-01]
[1.04197414e-35 0.00000000e+00 1.81547536e-01]
[3.33333333e-01 6.66666667e-01 3.19528629e-01]
[6.66666667e-01 3.33333333e-01 8.19528629e-01]
[6.66666667e-01 3.33333333e-01 6.80471371e-01]
[3.33333333e-01 6.66666667e-01 1.80471371e-01]
[5.33882566e-01 6.77651312e-02 2.50000000e-01]
[9.32234869e-01 4.66117434e-01 2.50000000e-01]
[5.33882566e-01 4.66117434e-01 2.50000000e-01]
[4.66117434e-01 9.32234869e-01 7.50000000e-01]
[6.77651312e-02 5.33882566e-01 7.50000000e-01]
[4.66117434e-01 5.33882566e-01 7.50000000e-01]
[7.96892976e-01 5.93785953e-01 2.50000000e-01]
[4.06214047e-01 2.03107024e-01 2.50000000e-01]
[7.96892976e-01 2.03107024e-01 2.50000000e-01]
[2.03107024e-01 4.06214047e-01 7.50000000e-01]
[5.93785953e-01 7.96892976e-01 7.50000000e-01]
[2.03107024e-01 7.96892976e-01 7.50000000e-01]
[5.42085742e-01 8.41714835e-02 6.35323067e-01]
[9.15828516e-01 4.57914258e-01 6.35323067e-01]
[5.42085742e-01 4.57914258e-01 6.35323067e-01]
[4.57914258e-01 9.15828516e-01 1.35323067e-01]
[8.41714835e-02 5.42085742e-01 1.35323067e-01]
[4.57914258e-01 5.42085742e-01 1.35323067e-01]
[8.41714835e-02 5.42085742e-01 3.64676933e-01]
[4.57914258e-01 9.15828516e-01 3.64676933e-01]
[4.57914258e-01 5.42085742e-01 3.64676933e-01]
[9.15828516e-01 4.57914258e-01 8.64676933e-01]
[5.42085742e-01 8.41714835e-02 8.64676933e-01]
[5.42085742e-01 4.57914258e-01 8.64676933e-01]
[8.76111361e-01 7.52222723e-01 1.38731102e-01]
[2.47777277e-01 1.23888639e-01 1.38731102e-01]
[8.76111361e-01 1.23888639e-01 1.38731102e-01]
[1.23888639e-01 2.47777277e-01 6.38731102e-01]
[7.52222723e-01 8.76111361e-01 6.38731102e-01]
[1.23888639e-01 8.76111361e-01 6.38731102e-01]
[7.52222723e-01 8.76111361e-01 8.61268898e-01]
[1.23888639e-01 2.47777277e-01 8.61268898e-01]
[1.23888639e-01 8.76111361e-01 8.61268898e-01]
[2.47777277e-01 1.23888639e-01 3.61268898e-01]
[8.76111361e-01 7.52222723e-01 3.61268898e-01]
[8.76111361e-01 1.23888639e-01 3.61268898e-01]
[2.80393608e-01 9.49624345e-01 6.43914228e-02]
[5.03756549e-02 3.30769263e-01 6.43914228e-02]
[6.69230737e-01 7.19606392e-01 6.43914228e-02]
[7.19606392e-01 5.03756549e-02 5.64391423e-01]
[9.49624345e-01 6.69230737e-01 5.64391423e-01]
[3.30769263e-01 2.80393608e-01 5.64391423e-01]
[9.49624345e-01 2.80393608e-01 9.35608577e-01]
[3.30769263e-01 5.03756549e-02 9.35608577e-01]
[7.19606392e-01 6.69230737e-01 9.35608577e-01]
[5.03756549e-02 7.19606392e-01 4.35608577e-01]
[6.69230737e-01 9.49624345e-01 4.35608577e-01]
[2.80393608e-01 3.30769263e-01 4.35608577e-01]
[7.19606392e-01 5.03756549e-02 9.35608577e-01]
[9.49624345e-01 6.69230737e-01 9.35608577e-01]
[3.30769263e-01 2.80393608e-01 9.35608577e-01]
[2.80393608e-01 9.49624345e-01 4.35608577e-01]
[5.03756549e-02 3.30769263e-01 4.35608577e-01]
[6.69230737e-01 7.19606392e-01 4.35608577e-01]
[5.03756549e-02 7.19606392e-01 6.43914228e-02]
[6.69230737e-01 9.49624345e-01 6.43914228e-02]
[2.80393608e-01 3.30769263e-01 6.43914228e-02]
[9.49624345e-01 2.80393608e-01 5.64391423e-01]
[3.30769263e-01 5.03756549e-02 5.64391423e-01]
[7.19606392e-01 6.69230737e-01 5.64391423e-01]]
cellpar = Cell([[10.470033681911927, 5.916264425724424e-18, -1.8674480755794805e-37], [-5.235016840955963, 9.067315147014446, 4.157898137341416e-37], [9.996173546543133e-37, -5.700905781629152e-37, 17.16917990630703]])
forces = [[ 8.65731406e-31 4.37739545e-31 1.24967535e-09]
[-1.89277922e-30 8.94106304e-31 1.24967535e-09]
[-1.37656671e-30 1.19214174e-30 -1.24967535e-09]
[ 1.53250591e-30 -6.42638906e-31 -1.24967535e-09]
[-4.45222394e-46 2.53914251e-46 -7.64702948e-09]
[-4.45222394e-46 2.53914251e-46 -7.64702948e-09]
[ 4.45222394e-46 -2.53914251e-46 7.64702948e-09]
[ 4.45222394e-46 -2.53914251e-46 7.64702948e-09]
[ 1.08798384e-24 -4.95295382e-09 5.64337283e-31]
[ 4.28938383e-09 2.47647691e-09 5.64337283e-31]
[-4.28938383e-09 2.47647691e-09 8.46505925e-31]
[-6.74393537e-25 4.95295382e-09 5.64337283e-31]
[-4.28938383e-09 -2.47647691e-09 -5.64337283e-31]
[ 4.28938383e-09 -2.47647691e-09 -1.64565040e-46]
[ 2.25901899e-26 3.89842580e-09 1.38621006e-46]
[-3.37613577e-09 -1.94921290e-09 -5.64337283e-31]
[ 3.37613577e-09 -1.94921290e-09 1.69301185e-30]
[ 3.91000116e-25 -3.89842580e-09 -1.38621006e-46]
[ 3.37613577e-09 1.94921290e-09 9.09333043e-48]
[-3.37613577e-09 1.94921290e-09 1.29527676e-46]
[-4.74522549e-25 -2.93964448e-09 -3.18895915e-10]
[ 2.54580680e-09 1.46982224e-09 -3.18895915e-10]
[-2.54580680e-09 1.46982224e-09 -3.18895915e-10]
[-2.09711784e-25 2.93964448e-09 -3.18895915e-10]
[-2.54580680e-09 -1.46982224e-09 -3.18895915e-10]
[ 2.54580680e-09 -1.46982224e-09 -3.18895915e-10]
[-2.54580680e-09 -1.46982224e-09 3.18895915e-10]
[-2.91663113e-27 2.93964448e-09 3.18895915e-10]
[ 2.54580680e-09 -1.46982224e-09 3.18895915e-10]
[ 2.54580680e-09 1.46982224e-09 3.18895915e-10]
[ 2.09711784e-25 -2.93964448e-09 3.18895915e-10]
[-2.54580680e-09 1.46982224e-09 3.18895915e-10]
[-1.78526999e-25 1.52098877e-09 2.39369783e-09]
[-1.31721491e-09 -7.60494385e-10 2.39369783e-09]
[ 1.31721491e-09 -7.60494385e-10 2.39369783e-09]
[ 2.50000139e-25 -1.52098877e-09 2.39369783e-09]
[ 1.31721491e-09 7.60494385e-10 2.39369783e-09]
[-1.31721491e-09 7.60494385e-10 2.39369783e-09]
[ 1.31721491e-09 7.60494385e-10 -2.39369783e-09]
[ 4.32049856e-26 -1.52098877e-09 -2.39369783e-09]
[-1.31721491e-09 7.60494385e-10 -2.39369783e-09]
[-1.31721491e-09 -7.60494385e-10 -2.39369783e-09]
[-4.32049856e-26 1.52098877e-09 -2.39369783e-09]
[ 1.31721491e-09 -7.60494385e-10 -2.39369783e-09]
[ 2.36712757e-09 3.42246061e-09 -2.45793355e-09]
[-4.14750162e-09 3.38762306e-10 -2.45793355e-09]
[ 1.78037405e-09 -3.76122292e-09 -2.45793355e-09]
[-2.36712757e-09 -3.42246061e-09 -2.45793355e-09]
[ 4.14750162e-09 -3.38762306e-10 -2.45793355e-09]
[-1.78037405e-09 3.76122292e-09 -2.45793355e-09]
[ 1.78037405e-09 3.76122292e-09 2.45793355e-09]
[ 2.36712757e-09 -3.42246061e-09 2.45793355e-09]
[-4.14750162e-09 -3.38762306e-10 2.45793355e-09]
[-1.78037405e-09 -3.76122292e-09 2.45793355e-09]
[-2.36712757e-09 3.42246061e-09 2.45793355e-09]
[ 4.14750162e-09 3.38762306e-10 2.45793355e-09]
[-2.36712757e-09 -3.42246061e-09 2.45793355e-09]
[ 4.14750162e-09 -3.38762306e-10 2.45793355e-09]
[-1.78037405e-09 3.76122292e-09 2.45793355e-09]
[ 2.36712757e-09 3.42246061e-09 2.45793355e-09]
[-4.14750162e-09 3.38762306e-10 2.45793355e-09]
[ 1.78037405e-09 -3.76122292e-09 2.45793355e-09]
[-1.78037405e-09 -3.76122292e-09 -2.45793355e-09]
[-2.36712757e-09 3.42246061e-09 -2.45793355e-09]
[ 4.14750162e-09 3.38762306e-10 -2.45793355e-09]
[ 1.78037405e-09 3.76122292e-09 -2.45793355e-09]
[ 2.36712757e-09 -3.42246061e-09 -2.45793355e-09]
[-4.14750162e-09 -3.38762306e-10 -2.45793355e-09]]
stress = [-3.05405099e-11 -3.05405099e-11 -1.05286605e-11 3.69486843e-34
2.74272851e-34 -4.11989822e-27]
energy per atom = -2.2024787106263406
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0