element(s):
['Te']
AFLOW prototype label:
A_oC2_65_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.027', '2.7281797', '0.99362405']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Te']
representative atom coordinates = [[0 0 0]]
spacegroup = 65
cell = [[3.027, 0, 0], [0, 8.2582, 0], [0, 0, 3.0077]]
=========================================
Step Time Energy fmax
BFGS: 0 14:30:40 -3.343122 2.3571
BFGS: 1 14:30:40 -3.460431 1.4320
BFGS: 2 14:30:40 -3.538563 0.3649
BFGS: 3 14:30:40 -3.543891 0.0807
BFGS: 4 14:30:40 -3.544013 0.0856
BFGS: 5 14:30:40 -3.545737 0.1912
BFGS: 6 14:30:40 -3.556149 0.8206
BFGS: 7 14:30:40 -3.589254 1.4667
BFGS: 8 14:30:40 -3.634246 1.6132
BFGS: 9 14:30:40 -3.673648 1.5278
BFGS: 10 14:30:40 -3.705175 1.4293
BFGS: 11 14:30:40 -3.731191 1.3467
BFGS: 12 14:30:40 -3.752853 1.3351
BFGS: 13 14:30:40 -3.769433 1.3549
BFGS: 14 14:30:40 -3.779910 1.3535
BFGS: 15 14:30:40 -3.788732 1.3434
BFGS: 16 14:30:40 -3.830625 1.2724
BFGS: 17 14:30:40 -3.890225 1.0914
BFGS: 18 14:30:40 -3.938574 0.8531
BFGS: 19 14:30:40 -3.978007 0.5486
BFGS: 20 14:30:40 -4.004710 0.4320
BFGS: 21 14:30:40 -4.013875 0.2153
BFGS: 22 14:30:40 -4.015079 0.1187
BFGS: 23 14:30:41 -4.015234 0.0780
BFGS: 24 14:30:41 -4.015286 0.0707
BFGS: 25 14:30:41 -4.015718 0.0492
BFGS: 26 14:30:41 -4.019076 0.3203
BFGS: 27 14:30:41 -4.022412 0.4907
BFGS: 28 14:30:41 -4.031261 0.3777
BFGS: 29 14:30:41 -4.051343 0.3593
BFGS: 30 14:30:41 -4.081445 0.5932
BFGS: 31 14:30:41 -4.094080 1.0049
BFGS: 32 14:30:41 -4.139767 0.7354
BFGS: 33 14:30:41 -4.173754 0.5901
BFGS: 34 14:30:41 -4.204674 0.4893
BFGS: 35 14:30:41 -4.233830 0.5052
BFGS: 36 14:30:41 -4.261182 0.5343
BFGS: 37 14:30:41 -4.285664 0.5043
BFGS: 38 14:30:41 -4.304834 0.4300
BFGS: 39 14:30:41 -4.317232 0.3193
BFGS: 40 14:30:41 -4.324250 0.1761
BFGS: 41 14:30:41 -4.326651 0.0302
BFGS: 42 14:30:41 -4.326670 0.0142
BFGS: 43 14:30:41 -4.326673 0.0090
BFGS: 44 14:30:41 -4.326675 0.0006
BFGS: 45 14:30:41 -4.326675 0.0002
BFGS: 46 14:30:41 -4.326675 0.0000
BFGS: 47 14:30:41 -4.326675 0.0000
BFGS: 48 14:30:41 -4.326675 0.0000
BFGS: 49 14:30:41 -4.326675 0.0000
Minimization converged after 49 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.23557830359391e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Te', 'Te']
basis = [[0. 0. 0. ]
[0.5 0.5 0. ]]
cellpar = Cell([[4.5722443318909, -5.541688297756616e-34, 0.0], [4.104025615262065e-34, 4.572244332826234, 0.0], [0.0, 0.0, 3.233064972431542]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.81738367e-11 4.23557830e-11 -5.67835072e-12 0.00000000e+00
0.00000000e+00 -5.89605599e-34]
energy per atom = -2.163337603696609
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC2_65_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.