element(s):
['Cd', 'Te', 'Zn']
AFLOW prototype label:
AB2C_tI16_122_b_d_a
Parameter names:
['a', 'c/a', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.3869', '1.9785655', '0.77600184']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'Te', 'Zn']
representative atom coordinates = [[0. 0. 0.5 ]
[0.77600184 0.25 0.125 ]
[0. 0. 0. ]]
spacegroup = 122
cell = [[6.3869, 0, 0], [0, 6.3869, 0], [0, 0, 12.6369]]
=========================================
Step Time Energy fmax
BFGS: 0 13:58:20 -36.051971 0.396944
BFGS: 1 13:58:20 -36.073369 0.350398
BFGS: 2 13:58:20 -36.168802 0.271916
BFGS: 3 13:58:20 -36.172319 0.261832
BFGS: 4 13:58:20 -36.197962 0.180746
BFGS: 5 13:58:20 -36.216406 0.098730
BFGS: 6 13:58:20 -36.225689 0.038761
BFGS: 7 13:58:20 -36.226322 0.045092
BFGS: 8 13:58:20 -36.226437 0.042291
BFGS: 9 13:58:20 -36.226483 0.040273
BFGS: 10 13:58:21 -36.226670 0.033631
BFGS: 11 13:58:21 -36.227023 0.024370
BFGS: 12 13:58:21 -36.227740 0.026703
BFGS: 13 13:58:21 -36.228600 0.024681
BFGS: 14 13:58:21 -36.229121 0.012004
BFGS: 15 13:58:21 -36.229236 0.002944
BFGS: 16 13:58:22 -36.229244 0.000331
BFGS: 17 13:58:22 -36.229244 0.000018
BFGS: 18 13:58:22 -36.229244 0.000001
BFGS: 19 13:58:22 -36.229244 0.000000
BFGS: 20 13:58:22 -36.229244 0.000000
Minimization converged after 20 steps.
Maximum force component: 3.3596826033601083e-10 eV/Angstrom
Maximum stress component: 9.494449750596947e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[1.18548944e-33 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 9.80889765e-34 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.34284102e-34]
[7.70037875e-34 5.00000000e-01 7.50000000e-01]
[7.68539292e-01 2.50000000e-01 1.25000000e-01]
[2.31460708e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 2.31460708e-01 8.75000000e-01]
[7.50000000e-01 7.68539292e-01 8.75000000e-01]
[7.31460708e-01 2.50000000e-01 6.25000000e-01]
[2.68539292e-01 7.50000000e-01 6.25000000e-01]
[7.50000000e-01 7.31460708e-01 3.75000000e-01]
[2.50000000e-01 2.68539292e-01 3.75000000e-01]
[1.25933733e-33 0.00000000e+00 1.51162580e-33]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[3.28904664e-33 5.00000000e-01 2.50000000e-01]]
cellpar = Cell([[6.283046315101278, 4.061583717117605e-37, 4.797152263640452e-37], [-9.665975867465861e-37, 6.2830463151012745, -1.8650990892952287e-17], [9.383410922256938e-37, -3.6523294726328644e-17, 12.589764251450495]])
forces = [[-1.39460649e-31 -4.50184365e-49 1.55180825e-31]
[-1.60337851e-68 2.90416969e-32 -1.55180825e-31]
[-7.74445251e-32 -4.50184365e-49 1.55180825e-31]
[-1.15659469e-68 4.50184365e-49 -1.55180825e-31]
[ 3.35968260e-10 1.54889050e-31 1.55180825e-31]
[-3.35968260e-10 8.71250907e-32 4.65542476e-31]
[ 6.77639594e-32 -3.35968260e-10 9.97231780e-28]
[-5.16860920e-47 3.35968260e-10 -9.96999009e-28]
[-3.35968260e-10 3.09778100e-31 3.10361651e-31]
[ 3.35968260e-10 3.87222625e-31 2.45019687e-47]
[ 3.09778100e-31 -3.35968260e-10 9.97270575e-28]
[-1.93611313e-31 3.35968260e-10 -9.97386961e-28]
[ 2.32333575e-31 -2.70110619e-48 9.31084952e-31]
[-3.09778100e-31 -9.00368729e-49 3.10361651e-31]
[ 7.74445251e-32 9.00368729e-49 -3.10361651e-31]
[-1.54889050e-31 2.70110619e-48 -9.31084952e-31]]
stress = [9.49444975e-12 9.49444975e-12 4.71608530e-12 1.04668835e-27
6.23293492e-34 2.07859147e-49]
energy per atom = -2.26432775229454
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0