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:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
==== 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 15:45:42 -311.263694 0.712772
BFGS: 1 15:45:42 -311.409866 0.224088
BFGS: 2 15:45:43 -311.436178 0.149013
BFGS: 3 15:45:43 -311.447747 0.144886
BFGS: 4 15:45:43 -311.457228 0.138953
BFGS: 5 15:45:44 -311.460294 0.135842
BFGS: 6 15:45:44 -311.463314 0.131696
BFGS: 7 15:45:45 -311.467215 0.124925
BFGS: 8 15:45:45 -311.472338 0.113920
BFGS: 9 15:45:46 -311.476675 0.102936
BFGS: 10 15:45:47 -311.480078 0.094200
BFGS: 11 15:45:47 -311.484041 0.084446
BFGS: 12 15:45:47 -311.490585 0.110594
BFGS: 13 15:45:48 -311.498948 0.127889
BFGS: 14 15:45:50 -311.505842 0.094820
BFGS: 15 15:45:50 -311.508417 0.048280
BFGS: 16 15:45:52 -311.509322 0.034692
BFGS: 17 15:45:53 -311.509922 0.027180
BFGS: 18 15:45:54 -311.510415 0.017058
BFGS: 19 15:45:54 -311.510584 0.007364
BFGS: 20 15:45:55 -311.510609 0.007638
BFGS: 21 15:45:56 -311.510613 0.007754
BFGS: 22 15:45:57 -311.510615 0.007723
BFGS: 23 15:45:58 -311.510620 0.007543
BFGS: 24 15:45:58 -311.510630 0.007101
BFGS: 25 15:45:59 -311.510650 0.007478
BFGS: 26 15:46:00 -311.510684 0.009737
BFGS: 27 15:46:00 -311.510725 0.009048
BFGS: 28 15:46:00 -311.510755 0.005408
BFGS: 29 15:46:01 -311.510772 0.004061
BFGS: 30 15:46:02 -311.510782 0.004794
BFGS: 31 15:46:02 -311.510789 0.003333
BFGS: 32 15:46:02 -311.510791 0.001084
BFGS: 33 15:46:03 -311.510792 0.000148
BFGS: 34 15:46:04 -311.510792 0.000014
BFGS: 35 15:46:04 -311.510792 0.000002
BFGS: 36 15:46:04 -311.510792 0.000000
BFGS: 37 15:46:04 -311.510792 0.000000
BFGS: 38 15:46:05 -311.510792 0.000000
BFGS: 39 15:46:06 -311.510792 0.000000
Minimization converged after 39 steps.
Maximum force component: 3.3236292275801337e-09 eV/Angstrom
Maximum stress component: 3.201704561007606e-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 = [[1.07151256e-34 0.00000000e+00 3.17965479e-01]
[0.00000000e+00 5.03083778e-35 8.17965479e-01]
[0.00000000e+00 5.22178449e-36 6.82034521e-01]
[2.96845887e-35 0.00000000e+00 1.82034521e-01]
[3.33333333e-01 6.66666667e-01 3.19294088e-01]
[6.66666667e-01 3.33333333e-01 8.19294088e-01]
[6.66666667e-01 3.33333333e-01 6.80705912e-01]
[3.33333333e-01 6.66666667e-01 1.80705912e-01]
[5.33575869e-01 6.71517370e-02 2.50000000e-01]
[9.32848263e-01 4.66424131e-01 2.50000000e-01]
[5.33575869e-01 4.66424131e-01 2.50000000e-01]
[4.66424131e-01 9.32848263e-01 7.50000000e-01]
[6.71517370e-02 5.33575869e-01 7.50000000e-01]
[4.66424131e-01 5.33575869e-01 7.50000000e-01]
[7.98127027e-01 5.96254055e-01 2.50000000e-01]
[4.03745945e-01 2.01872973e-01 2.50000000e-01]
[7.98127027e-01 2.01872973e-01 2.50000000e-01]
[2.01872973e-01 4.03745945e-01 7.50000000e-01]
[5.96254055e-01 7.98127027e-01 7.50000000e-01]
[2.01872973e-01 7.98127027e-01 7.50000000e-01]
[5.42453492e-01 8.49069833e-02 6.35535939e-01]
[9.15093017e-01 4.57546508e-01 6.35535939e-01]
[5.42453492e-01 4.57546508e-01 6.35535939e-01]
[4.57546508e-01 9.15093017e-01 1.35535939e-01]
[8.49069833e-02 5.42453492e-01 1.35535939e-01]
[4.57546508e-01 5.42453492e-01 1.35535939e-01]
[8.49069833e-02 5.42453492e-01 3.64464061e-01]
[4.57546508e-01 9.15093017e-01 3.64464061e-01]
[4.57546508e-01 5.42453492e-01 3.64464061e-01]
[9.15093017e-01 4.57546508e-01 8.64464061e-01]
[5.42453492e-01 8.49069833e-02 8.64464061e-01]
[5.42453492e-01 4.57546508e-01 8.64464061e-01]
[8.76901266e-01 7.53802533e-01 1.39335100e-01]
[2.46197467e-01 1.23098734e-01 1.39335100e-01]
[8.76901266e-01 1.23098734e-01 1.39335100e-01]
[1.23098734e-01 2.46197467e-01 6.39335100e-01]
[7.53802533e-01 8.76901266e-01 6.39335100e-01]
[1.23098734e-01 8.76901266e-01 6.39335100e-01]
[7.53802533e-01 8.76901266e-01 8.60664900e-01]
[1.23098734e-01 2.46197467e-01 8.60664900e-01]
[1.23098734e-01 8.76901266e-01 8.60664900e-01]
[2.46197467e-01 1.23098734e-01 3.60664900e-01]
[8.76901266e-01 7.53802533e-01 3.60664900e-01]
[8.76901266e-01 1.23098734e-01 3.60664900e-01]
[2.79131189e-01 9.50021894e-01 6.49807459e-02]
[4.99781057e-02 3.29109295e-01 6.49807459e-02]
[6.70890705e-01 7.20868811e-01 6.49807459e-02]
[7.20868811e-01 4.99781057e-02 5.64980746e-01]
[9.50021894e-01 6.70890705e-01 5.64980746e-01]
[3.29109295e-01 2.79131189e-01 5.64980746e-01]
[9.50021894e-01 2.79131189e-01 9.35019254e-01]
[3.29109295e-01 4.99781057e-02 9.35019254e-01]
[7.20868811e-01 6.70890705e-01 9.35019254e-01]
[4.99781057e-02 7.20868811e-01 4.35019254e-01]
[6.70890705e-01 9.50021894e-01 4.35019254e-01]
[2.79131189e-01 3.29109295e-01 4.35019254e-01]
[7.20868811e-01 4.99781057e-02 9.35019254e-01]
[9.50021894e-01 6.70890705e-01 9.35019254e-01]
[3.29109295e-01 2.79131189e-01 9.35019254e-01]
[2.79131189e-01 9.50021894e-01 4.35019254e-01]
[4.99781057e-02 3.29109295e-01 4.35019254e-01]
[6.70890705e-01 7.20868811e-01 4.35019254e-01]
[4.99781057e-02 7.20868811e-01 6.49807459e-02]
[6.70890705e-01 9.50021894e-01 6.49807459e-02]
[2.79131189e-01 3.29109295e-01 6.49807459e-02]
[9.50021894e-01 2.79131189e-01 5.64980746e-01]
[3.29109295e-01 4.99781057e-02 5.64980746e-01]
[7.20868811e-01 6.70890705e-01 5.64980746e-01]]
cellpar = Cell([[10.370393829101578, 6.6782885033403725e-18, -9.911066241254792e-39], [-5.185196914550789, 8.981024503251348, 1.2858418273531645e-39], [3.261875948256747e-37, 2.6433426502607603e-38, 16.98605243876981]])
forces = [[-6.81733189e-31 5.90398260e-31 -8.66858481e-10]
[ 6.81733189e-31 -1.18079652e-30 -8.66858481e-10]
[ 1.06520811e-30 5.16598477e-31 8.66858481e-10]
[-6.81733189e-31 8.85597390e-31 8.66858481e-10]
[ 6.81733189e-31 -5.90398260e-31 -3.09091451e-09]
[ 1.19303308e-30 2.95199130e-31 -3.09091451e-09]
[ 2.55649946e-31 -1.03319695e-30 3.09091451e-09]
[ 1.53389967e-30 -8.85597390e-31 3.09091451e-09]
[-1.29859481e-25 3.32362923e-09 -5.58318029e-31]
[-2.87834734e-09 -1.66181461e-09 5.58318029e-31]
[ 2.87834734e-09 -1.66181461e-09 -2.07183328e-48]
[ 1.29859481e-25 -3.32362923e-09 1.11663606e-30]
[ 2.87834734e-09 1.66181461e-09 -1.11663606e-30]
[-2.87834734e-09 1.66181461e-09 2.07183328e-48]
[-2.38186132e-25 -1.96757911e-09 8.03962613e-49]
[ 1.70397349e-09 9.83789555e-10 -2.79159015e-31]
[-1.70397349e-09 9.83789555e-10 9.77056551e-31]
[-2.36677419e-25 1.96757911e-09 -8.03962613e-49]
[-1.70397349e-09 -9.83789555e-10 2.03048206e-48]
[ 1.70397349e-09 -9.83789555e-10 1.11663606e-30]
[ 2.55399019e-25 1.73308656e-09 3.28597011e-11]
[-1.50089699e-09 -8.66543279e-10 3.28597011e-11]
[ 1.50089699e-09 -8.66543279e-10 3.28597011e-11]
[ 8.54303324e-26 -1.73308656e-09 3.28597011e-11]
[ 1.50089699e-09 8.66543279e-10 3.28597011e-11]
[-1.50089699e-09 8.66543279e-10 3.28597011e-11]
[ 1.50089699e-09 8.66543279e-10 -3.28597011e-11]
[-2.55399019e-25 -1.73308656e-09 -3.28597011e-11]
[-1.50089699e-09 8.66543279e-10 -3.28597011e-11]
[-1.50089699e-09 -8.66543279e-10 -3.28597011e-11]
[-8.54303324e-26 1.73308656e-09 -3.28597011e-11]
[ 1.50089699e-09 -8.66543279e-10 -3.28597011e-11]
[-5.11076039e-27 2.43379880e-10 -1.03195591e-10]
[-2.10773159e-10 -1.21689940e-10 -1.03195591e-10]
[ 2.10773159e-10 -1.21689940e-10 -1.03195591e-10]
[ 3.09601545e-26 -2.43379880e-10 -1.03195591e-10]
[ 2.10773159e-10 1.21689940e-10 -1.03195591e-10]
[-2.10773159e-10 1.21689940e-10 -1.03195591e-10]
[ 2.10773159e-10 1.21689940e-10 1.03195591e-10]
[-2.54839515e-27 -2.43379880e-10 1.03195591e-10]
[-2.10773159e-10 1.21689940e-10 1.03195591e-10]
[-2.10773159e-10 -1.21689940e-10 1.03195591e-10]
[-3.09601545e-26 2.43379880e-10 1.03195591e-10]
[ 2.10773159e-10 -1.21689940e-10 1.03195591e-10]
[-1.49037562e-09 -1.16763421e-09 -1.66952418e-09]
[ 1.75638869e-09 -7.06886043e-10 -1.66952418e-09]
[-2.66013076e-10 1.87452025e-09 -1.66952418e-09]
[ 1.49037562e-09 1.16763421e-09 -1.66952418e-09]
[-1.75638869e-09 7.06886043e-10 -1.66952418e-09]
[ 2.66013076e-10 -1.87452025e-09 -1.66952418e-09]
[-2.66013076e-10 -1.87452025e-09 1.66952418e-09]
[-1.49037562e-09 1.16763421e-09 1.66952418e-09]
[ 1.75638869e-09 7.06886043e-10 1.66952418e-09]
[ 2.66013076e-10 1.87452025e-09 1.66952418e-09]
[ 1.49037562e-09 -1.16763421e-09 1.66952418e-09]
[-1.75638869e-09 -7.06886043e-10 1.66952418e-09]
[ 1.49037562e-09 1.16763421e-09 1.66952418e-09]
[-1.75638869e-09 7.06886043e-10 1.66952418e-09]
[ 2.66013076e-10 -1.87452025e-09 1.66952418e-09]
[-1.49037562e-09 -1.16763421e-09 1.66952418e-09]
[ 1.75638869e-09 -7.06886043e-10 1.66952418e-09]
[-2.66013076e-10 1.87452025e-09 1.66952418e-09]
[ 2.66013076e-10 1.87452025e-09 -1.66952418e-09]
[ 1.49037562e-09 -1.16763421e-09 -1.66952418e-09]
[-1.75638869e-09 -7.06886043e-10 -1.66952418e-09]
[-2.66013076e-10 -1.87452025e-09 -1.66952418e-09]
[-1.49037562e-09 1.16763421e-09 -1.66952418e-09]
[ 1.75638869e-09 7.06886043e-10 -1.66952418e-09]]
stress = [-1.34208001e-11 -1.34208001e-11 3.20170456e-11 -1.17771109e-47
1.49276509e-33 -1.37531811e-28]
energy per atom = -4.581041052569757
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0