element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_hP6_152_a_b
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5888', '2.2875479', '0.54937094', '0.52237486']
model name:
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'Te']
representative atom coordinates = [[0.54937094 0. 0.33333333]
[0.52237486 0. 0.83333333]]
spacegroup = 152
cell = [[4.5888, 0, 0], [-2.2944, 3.974017372886, 0], [0, 0, 10.4971]]
=========================================
Step Time Energy fmax
BFGS: 0 12:10:28 -10.603193 0.268664
BFGS: 1 12:10:28 -10.609143 0.253677
BFGS: 2 12:10:28 -10.657725 0.107833
BFGS: 3 12:10:28 -10.662366 0.109356
BFGS: 4 12:10:28 -10.662825 0.109685
BFGS: 5 12:10:28 -10.671247 0.108708
BFGS: 6 12:10:28 -10.676559 0.101315
BFGS: 7 12:10:28 -10.679064 0.090218
BFGS: 8 12:10:28 -10.679853 0.081205
BFGS: 9 12:10:28 -10.680232 0.074285
BFGS: 10 12:10:28 -10.681110 0.055940
BFGS: 11 12:10:28 -10.682505 0.060796
BFGS: 12 12:10:28 -10.683974 0.052498
BFGS: 13 12:10:28 -10.684722 0.041346
BFGS: 14 12:10:28 -10.685012 0.041117
BFGS: 15 12:10:28 -10.685225 0.039091
BFGS: 16 12:10:28 -10.685803 0.052047
BFGS: 17 12:10:28 -10.687209 0.071295
BFGS: 18 12:10:28 -10.689741 0.087284
BFGS: 19 12:10:28 -10.693088 0.078968
BFGS: 20 12:10:28 -10.699085 0.043649
BFGS: 21 12:10:28 -10.701866 0.010054
BFGS: 22 12:10:28 -10.702221 0.003873
BFGS: 23 12:10:28 -10.702467 0.006932
BFGS: 24 12:10:28 -10.703605 0.015260
BFGS: 25 12:10:28 -10.707275 0.025785
BFGS: 26 12:10:28 -10.714724 0.038001
BFGS: 27 12:10:28 -10.726299 0.049692
BFGS: 28 12:10:28 -10.741245 0.057077
BFGS: 29 12:10:28 -10.757485 0.055517
BFGS: 30 12:10:28 -10.771461 0.039861
BFGS: 31 12:10:28 -10.778056 0.014861
BFGS: 32 12:10:28 -10.778129 0.002917
BFGS: 33 12:10:28 -10.778134 0.001720
BFGS: 34 12:10:28 -10.778137 0.001212
BFGS: 35 12:10:28 -10.778139 0.000250
BFGS: 36 12:10:28 -10.778139 0.000035
BFGS: 37 12:10:28 -10.778139 0.000003
BFGS: 38 12:10:28 -10.778139 0.000000
BFGS: 39 12:10:28 -10.778139 0.000000
Minimization converged after 39 steps.
Maximum force component: 2.3406509995480166e-09 eV/Angstrom
Maximum stress component: 6.937018459894647e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te']
basis = [[6.66666667e-01 0.00000000e+00 3.33333330e-01]
[1.00000000e+00 6.66666667e-01 6.66666663e-01]
[3.33333333e-01 3.33333333e-01 9.99999997e-01]
[6.66666667e-01 1.22813608e-32 8.33333330e-01]
[9.88903583e-17 6.66666667e-01 1.66666663e-01]
[3.33333333e-01 3.33333333e-01 4.99999997e-01]]
cellpar = Cell([[4.490723035590535, 1.305806590586652e-17, 9.376894231123831e-39], [-2.2453615177952675, 3.8890802301813747, 1.0399613851711776e-37], [2.0358681083554032e-38, -1.6175694946714517e-37, 10.999980018776004]])
forces = [[ 1.57568665e-10 4.58176110e-28 3.29012654e-49]
[-7.87843324e-11 1.36458467e-10 -1.80780296e-31]
[-7.87843324e-11 -1.36458467e-10 -1.80780296e-31]
[-2.34065100e-09 -6.80611447e-27 -4.88741717e-48]
[ 1.17032550e-09 -2.02706323e-09 -5.64938424e-33]
[ 1.17032550e-09 2.02706323e-09 5.90921997e-47]]
stress = [-6.93701846e-11 -6.93701846e-11 1.95100174e-12 -1.35993456e-48
2.54820841e-50 -2.99873807e-26]
energy per atom = -1.7963565535509554
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cF8_225_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.