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:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== 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 13:49:33 -71.137291 1.303614
BFGS: 1 13:49:33 -71.246230 0.486865
BFGS: 2 13:49:33 -71.272675 0.306843
BFGS: 3 13:49:33 -71.296048 0.235234
BFGS: 4 13:49:33 -71.304660 0.210808
BFGS: 5 13:49:33 -71.310626 0.201904
BFGS: 6 13:49:33 -71.316121 0.185182
BFGS: 7 13:49:33 -71.322997 0.201677
BFGS: 8 13:49:33 -71.328630 0.152827
BFGS: 9 13:49:33 -71.331827 0.097335
BFGS: 10 13:49:33 -71.333133 0.074084
BFGS: 11 13:49:33 -71.333979 0.050909
BFGS: 12 13:49:33 -71.334757 0.052468
BFGS: 13 13:49:33 -71.335255 0.034073
BFGS: 14 13:49:33 -71.335467 0.020271
BFGS: 15 13:49:33 -71.335566 0.017744
BFGS: 16 13:49:33 -71.335651 0.017615
BFGS: 17 13:49:33 -71.335723 0.017893
BFGS: 18 13:49:33 -71.335767 0.017463
BFGS: 19 13:49:33 -71.335797 0.016160
BFGS: 20 13:49:33 -71.335839 0.013980
BFGS: 21 13:49:33 -71.335919 0.021306
BFGS: 22 13:49:33 -71.336041 0.028053
BFGS: 23 13:49:33 -71.336150 0.021390
BFGS: 24 13:49:33 -71.336191 0.007567
BFGS: 25 13:49:33 -71.336196 0.001149
BFGS: 26 13:49:33 -71.336196 0.001051
BFGS: 27 13:49:33 -71.336196 0.001030
BFGS: 28 13:49:33 -71.336196 0.000939
BFGS: 29 13:49:33 -71.336197 0.000783
BFGS: 30 13:49:33 -71.336197 0.000853
BFGS: 31 13:49:33 -71.336197 0.000707
BFGS: 32 13:49:33 -71.336197 0.000276
BFGS: 33 13:49:33 -71.336197 0.000042
BFGS: 34 13:49:33 -71.336197 0.000026
BFGS: 35 13:49:33 -71.336197 0.000025
BFGS: 36 13:49:33 -71.336197 0.000024
BFGS: 37 13:49:33 -71.336197 0.000023
BFGS: 38 13:49:33 -71.336197 0.000019
BFGS: 39 13:49:33 -71.336197 0.000011
BFGS: 40 13:49:33 -71.336197 0.000006
BFGS: 41 13:49:33 -71.336197 0.000001
BFGS: 42 13:49:33 -71.336197 0.000000
BFGS: 43 13:49:33 -71.336197 0.000000
Minimization converged after 43 steps.
Maximum force component: 3.955860541915436e-09 eV/Angstrom
Maximum stress component: 2.707502631837143e-10 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 = [[9.44940678e-01 0.00000000e+00 8.71680394e-01]
[5.50593217e-02 2.47777543e-35 1.28319606e-01]
[4.44940678e-01 5.00000000e-01 8.71680394e-01]
[5.55059322e-01 5.00000000e-01 1.28319606e-01]
[4.41242849e-01 5.94666103e-34 6.53655062e-01]
[5.58757151e-01 1.98222034e-34 3.46344938e-01]
[9.41242849e-01 5.00000000e-01 6.53655062e-01]
[5.87571513e-02 5.00000000e-01 3.46344938e-01]
[7.86197056e-01 0.00000000e+00 5.77266708e-02]
[2.13802944e-01 7.92888137e-34 9.42273329e-01]
[2.86197056e-01 5.00000000e-01 5.77266708e-02]
[7.13802944e-01 5.00000000e-01 9.42273329e-01]
[2.75844886e-01 0.00000000e+00 5.80775690e-01]
[7.24155114e-01 0.00000000e+00 4.19224310e-01]
[7.75844886e-01 5.00000000e-01 5.80775690e-01]
[2.24155114e-01 5.00000000e-01 4.19224310e-01]]
cellpar = Cell([[13.987973425642066, 1.5529928013291351e-18, 0.0337419913760592], [4.369165200875242e-19, 3.88640940064406, 3.5871040009008086e-18], [0.7781075106545947, 5.938961910630725e-18, 6.385955484468725]])
forces = [[-9.09021448e-10 -8.84342082e-28 -8.56758831e-10]
[ 9.09021448e-10 8.84342082e-28 8.56758831e-10]
[-9.09021448e-10 -8.84342082e-28 -8.56758831e-10]
[ 9.09021448e-10 8.84342082e-28 8.56758831e-10]
[-3.95586054e-09 9.63483013e-28 1.52051867e-09]
[ 3.95586054e-09 -9.63483013e-28 -1.52051867e-09]
[-3.95586054e-09 9.63483013e-28 1.52051867e-09]
[ 3.95586054e-09 -9.63483013e-28 -1.52051867e-09]
[-2.27573316e-09 -3.26463439e-27 -3.29099842e-09]
[ 2.27573316e-09 3.26463439e-27 3.29099842e-09]
[-2.27573316e-09 -3.26463439e-27 -3.29099842e-09]
[ 2.27573316e-09 3.26463439e-27 3.29099842e-09]
[ 3.07298226e-09 -7.75372523e-28 -1.21053258e-09]
[-3.07298226e-09 7.75372523e-28 1.21053258e-09]
[ 3.07298226e-09 -7.75372523e-28 -1.21053258e-09]
[-3.07298226e-09 7.75372523e-28 1.21053258e-09]]
stress = [-1.08814487e-10 -1.01437305e-10 2.70750263e-10 1.21145640e-25
-1.77426136e-10 -6.46038291e-26]
energy per atom = -4.4585123351090274
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0