element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_oP2_25_a_b
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0643', '2.0790393', '1.0066899', '0.10100146', '0.14899854']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'Te']
representative atom coordinates = [[0. 0. 0.10100146]
[0. 0.5 0.14899854]]
spacegroup = 25
cell = [[3.0643, 0, 0], [0, 6.3708, 0], [0, 0, 3.0848]]
=========================================
Step Time Energy fmax
BFGS: 0 14:42:26 -2.564138 3.165633
BFGS: 1 14:42:26 -2.781535 1.972841
BFGS: 2 14:42:26 -2.922599 0.872611
BFGS: 3 14:42:26 -2.972455 0.331864
BFGS: 4 14:42:26 -2.975478 0.174046
BFGS: 5 14:42:26 -2.975962 0.082779
BFGS: 6 14:42:26 -2.976169 0.023297
BFGS: 7 14:42:26 -2.976202 0.011827
BFGS: 8 14:42:26 -2.976209 0.011741
BFGS: 9 14:42:26 -2.976220 0.011653
BFGS: 10 14:42:26 -2.976251 0.020439
BFGS: 11 14:42:26 -2.976335 0.043134
BFGS: 12 14:42:26 -2.976586 0.091971
BFGS: 13 14:42:26 -2.977134 0.187131
BFGS: 14 14:42:26 -2.977900 0.251031
BFGS: 15 14:42:26 -2.979406 0.280690
BFGS: 16 14:42:26 -2.982598 0.382450
BFGS: 17 14:42:26 -2.995941 0.486522
BFGS: 18 14:42:26 -3.025287 0.404740
BFGS: 19 14:42:26 -3.053584 0.470828
BFGS: 20 14:42:26 -3.071698 0.711415
BFGS: 21 14:42:26 -3.087695 0.574999
BFGS: 22 14:42:26 -3.099466 0.434573
BFGS: 23 14:42:26 -3.115677 0.391231
BFGS: 24 14:42:26 -3.134206 0.461044
BFGS: 25 14:42:26 -3.158465 0.667106
BFGS: 26 14:42:26 -3.185176 0.864500
BFGS: 27 14:42:26 -3.207815 1.026197
BFGS: 28 14:42:26 -3.223207 1.050046
BFGS: 29 14:42:26 -3.245188 0.867526
BFGS: 30 14:42:26 -3.282529 0.457163
BFGS: 31 14:42:26 -3.309108 0.287134
BFGS: 32 14:42:26 -3.311425 0.324363
BFGS: 33 14:42:26 -3.312986 0.336245
BFGS: 34 14:42:26 -3.314523 0.364215
BFGS: 35 14:42:26 -3.315479 0.385324
BFGS: 36 14:42:26 -3.316165 0.402248
BFGS: 37 14:42:26 -3.316610 0.428064
BFGS: 38 14:42:26 -3.316899 0.452226
BFGS: 39 14:42:26 -3.317031 0.461735
BFGS: 40 14:42:26 -3.317087 0.469383
BFGS: 41 14:42:26 -3.317105 0.470681
BFGS: 42 14:42:26 -3.317147 0.473974
BFGS: 43 14:42:26 -3.317190 0.475201
BFGS: 44 14:42:26 -3.317379 0.476905
BFGS: 45 14:42:26 -3.317795 0.475665
BFGS: 46 14:42:26 -3.318951 0.465494
BFGS: 47 14:42:26 -3.321810 0.435670
BFGS: 48 14:42:26 -3.327847 0.373996
BFGS: 49 14:42:26 -3.333957 0.251948
BFGS: 50 14:42:26 -3.338714 0.060249
BFGS: 51 14:42:26 -3.340089 0.017260
BFGS: 52 14:42:26 -3.340224 0.003430
BFGS: 53 14:42:26 -3.340226 0.000879
BFGS: 54 14:42:26 -3.340226 0.000137
BFGS: 55 14:42:26 -3.340226 0.000003
BFGS: 56 14:42:26 -3.340226 0.000000
BFGS: 57 14:42:26 -3.340226 0.000000
Minimization converged after 57 steps.
Maximum force component: 9.81216682557906e-10 eV/Angstrom
Maximum stress component: 2.0947741443157053e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Te']
basis = [[0. 0. 0.875]
[0. 0.5 0.375]]
cellpar = Cell([3.3048359392364013, 4.397568564495683, 4.397568563637989])
forces = [[ 0.00000000e+00 0.00000000e+00 9.81216683e-10]
[ 0.00000000e+00 0.00000000e+00 -9.81216623e-10]]
stress = [-1.05059654e-10 -1.82561805e-10 -2.09477414e-10 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -1.6701128326663752
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP2_25_a_b, while relaxed is AB_tP2_123_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.