element(s):
['Te']
AFLOW prototype label:
A_oP4_55_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1236', '0.49631724', '0.34973037', '0.12449164', '0.27231993']
model name:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Te']
representative atom coordinates = [[0.12449164 0.27231993 0. ]]
spacegroup = 55
cell = [[9.1236, 0, 0], [0, 4.5282, 0], [0, 0, 3.1908]]
=========================================
Step Time Energy fmax
BFGS: 0 17:16:00 -8.282278 0.537126
BFGS: 1 17:16:00 -8.297518 0.473082
BFGS: 2 17:16:00 -8.360912 0.197840
BFGS: 3 17:16:00 -8.369250 0.154197
BFGS: 4 17:16:00 -8.371659 0.163995
BFGS: 5 17:16:00 -8.383741 0.146360
BFGS: 6 17:16:00 -8.386243 0.072424
BFGS: 7 17:16:00 -8.386735 0.031239
BFGS: 8 17:16:00 -8.386842 0.032494
BFGS: 9 17:16:00 -8.387054 0.033891
BFGS: 10 17:16:00 -8.387314 0.040866
BFGS: 11 17:16:00 -8.387523 0.033843
BFGS: 12 17:16:00 -8.387589 0.021328
BFGS: 13 17:16:00 -8.387607 0.018688
BFGS: 14 17:16:00 -8.387623 0.016307
BFGS: 15 17:16:00 -8.387645 0.010798
BFGS: 16 17:16:00 -8.387662 0.010843
BFGS: 17 17:16:00 -8.387668 0.007890
BFGS: 18 17:16:00 -8.387670 0.005727
BFGS: 19 17:16:00 -8.387673 0.004787
BFGS: 20 17:16:00 -8.387678 0.006115
BFGS: 21 17:16:00 -8.387685 0.005782
BFGS: 22 17:16:00 -8.387690 0.003107
BFGS: 23 17:16:00 -8.387691 0.001003
BFGS: 24 17:16:00 -8.387691 0.000126
BFGS: 25 17:16:00 -8.387691 0.000007
BFGS: 26 17:16:00 -8.387691 0.000000
BFGS: 27 17:16:00 -8.387691 0.000000
BFGS: 28 17:16:00 -8.387691 0.000000
Minimization converged after 28 steps.
Maximum force component: 1.8433034872916035e-10 eV/Angstrom
Maximum stress component: 1.4269980394147495e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Te', 'Te', 'Te', 'Te']
basis = [[1.25000000e-01 2.50000000e-01 9.14673506e-36]
[8.75000000e-01 7.50000000e-01 1.00777221e-35]
[3.75000000e-01 7.50000000e-01 0.00000000e+00]
[6.25000000e-01 2.50000000e-01 0.00000000e+00]]
cellpar = Cell([[8.94497698175407, -2.159186450967287e-35, 0.0], [3.504674213368129e-35, 4.472488490513441, 0.0], [0.0, 0.0, 3.16252694047144]])
forces = [[-1.84330349e-10 6.10936015e-11 -1.67494656e-61]
[ 1.84330349e-10 -6.10936015e-11 0.00000000e+00]
[ 1.84330349e-10 6.10936015e-11 0.00000000e+00]
[-1.84330349e-10 -6.10936015e-11 7.59919891e-65]]
stress = [ 1.18315587e-11 -6.06953902e-13 -1.42699804e-11 0.00000000e+00
0.00000000e+00 1.23240086e-33]
energy per atom = -2.0969228030911684
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP4_55_g, 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.