element(s):
['Si']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526']
model name:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.94432415 0. 0.87411474]
[0.44078585 0. 0.65359352]
[0.78712673 0. 0.0570746 ]
[0.27294062 0. 0.58566474]]
spacegroup = 12
cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]]
=========================================
Step Time Energy fmax
BFGS: 0 16:26:25 -72.523727 0.949939
BFGS: 1 16:26:25 -72.587167 0.678303
BFGS: 2 16:26:25 -72.664236 0.231246
BFGS: 3 16:26:25 -72.673234 0.196691
BFGS: 4 16:26:25 -72.684726 0.120516
BFGS: 5 16:26:25 -72.686060 0.124490
BFGS: 6 16:26:26 -72.688123 0.122914
BFGS: 7 16:26:26 -72.689300 0.109955
BFGS: 8 16:26:26 -72.690632 0.082528
BFGS: 9 16:26:26 -72.691551 0.062120
BFGS: 10 16:26:26 -72.692206 0.041625
BFGS: 11 16:26:26 -72.692593 0.041281
BFGS: 12 16:26:26 -72.692905 0.031457
BFGS: 13 16:26:26 -72.693168 0.029710
BFGS: 14 16:26:26 -72.693351 0.034891
BFGS: 15 16:26:26 -72.693468 0.038437
BFGS: 16 16:26:26 -72.693590 0.040022
BFGS: 17 16:26:26 -72.693797 0.039459
BFGS: 18 16:26:26 -72.694164 0.046163
BFGS: 19 16:26:26 -72.694691 0.051456
BFGS: 20 16:26:26 -72.695166 0.036550
BFGS: 21 16:26:26 -72.695387 0.017096
BFGS: 22 16:26:26 -72.695447 0.010324
BFGS: 23 16:26:26 -72.695469 0.010953
BFGS: 24 16:26:26 -72.695492 0.012013
BFGS: 25 16:26:26 -72.695524 0.011768
BFGS: 26 16:26:26 -72.695557 0.009897
BFGS: 27 16:26:26 -72.695577 0.006084
BFGS: 28 16:26:26 -72.695583 0.003458
BFGS: 29 16:26:26 -72.695585 0.002784
BFGS: 30 16:26:26 -72.695585 0.002740
BFGS: 31 16:26:26 -72.695586 0.002980
BFGS: 32 16:26:26 -72.695588 0.003254
BFGS: 33 16:26:26 -72.695592 0.005137
BFGS: 34 16:26:26 -72.695598 0.006416
BFGS: 35 16:26:27 -72.695604 0.005030
BFGS: 36 16:26:27 -72.695606 0.001922
BFGS: 37 16:26:27 -72.695607 0.001183
BFGS: 38 16:26:27 -72.695607 0.001180
BFGS: 39 16:26:27 -72.695607 0.001177
BFGS: 40 16:26:27 -72.695607 0.001143
BFGS: 41 16:26:27 -72.695608 0.001595
BFGS: 42 16:26:27 -72.695609 0.001917
BFGS: 43 16:26:27 -72.695610 0.001479
BFGS: 44 16:26:27 -72.695610 0.000596
BFGS: 45 16:26:27 -72.695610 0.000105
BFGS: 46 16:26:27 -72.695610 0.000011
BFGS: 47 16:26:27 -72.695610 0.000003
BFGS: 48 16:26:27 -72.695610 0.000001
BFGS: 49 16:26:27 -72.695610 0.000000
BFGS: 50 16:26:27 -72.695610 0.000000
BFGS: 51 16:26:27 -72.695610 0.000000
BFGS: 52 16:26:27 -72.695610 0.000000
Minimization converged after 52 steps.
Maximum force component: 4.375096937514478e-09 eV/Angstrom
Maximum stress component: 5.41330525201575e-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 = [[9.45432192e-01 0.00000000e+00 8.69117403e-01]
[5.45678080e-02 0.00000000e+00 1.30882597e-01]
[4.45432192e-01 5.00000000e-01 8.69117403e-01]
[5.54567808e-01 5.00000000e-01 1.30882597e-01]
[4.42703098e-01 0.00000000e+00 6.53424254e-01]
[5.57296902e-01 1.24336804e-35 3.46575746e-01]
[9.42703098e-01 5.00000000e-01 6.53424254e-01]
[5.72969023e-02 5.00000000e-01 3.46575746e-01]
[7.87470496e-01 0.00000000e+00 5.83934549e-02]
[2.12529504e-01 0.00000000e+00 9.41606545e-01]
[2.87470496e-01 5.00000000e-01 5.83934549e-02]
[7.12529504e-01 5.00000000e-01 9.41606545e-01]
[2.76241395e-01 0.00000000e+00 5.79882066e-01]
[7.23758605e-01 4.97347218e-35 4.20117934e-01]
[7.76241395e-01 5.00000000e-01 5.79882066e-01]
[2.23758605e-01 5.00000000e-01 4.20117934e-01]]
cellpar = Cell([[13.876257836929131, 1.696286579765618e-18, -0.05419506495147126], [4.734124889423192e-19, 3.8724051839858573, -6.381274617831709e-19], [0.7321317903355975, -9.648786447779183e-19, 6.373804388093617]])
forces = [[-2.31652744e-09 -8.05422077e-31 -1.69870473e-09]
[ 2.31652744e-09 8.05422077e-31 1.69870473e-09]
[-2.31652744e-09 -8.05422077e-31 -1.69870473e-09]
[ 2.31652744e-09 8.05422077e-31 1.69870473e-09]
[-3.62968404e-09 -5.89179402e-28 8.93967915e-10]
[ 3.62968404e-09 5.89179402e-28 -8.93967915e-10]
[-3.62968404e-09 -5.89155537e-28 8.93967915e-10]
[ 3.62968404e-09 5.89179402e-28 -8.93967915e-10]
[ 1.18537711e-10 -1.42374328e-28 9.48224336e-10]
[-1.18537711e-10 1.42374328e-28 -9.48224336e-10]
[ 1.18537711e-10 -1.42374328e-28 9.48224336e-10]
[-1.18537711e-10 1.42374328e-28 -9.48224336e-10]
[ 4.37509694e-09 -1.15255983e-28 3.91449436e-09]
[-4.37509694e-09 1.15255983e-28 -3.91449436e-09]
[ 4.37509694e-09 -1.15351445e-28 3.91449436e-09]
[-4.37509694e-09 1.15255983e-28 -3.91449436e-09]]
stress = [ 5.41330525e-11 -4.11423529e-11 3.43157293e-11 1.91920607e-30
-1.57959713e-11 -6.99317742e-30]
energy per atom = -4.543475641089601
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0