element(s):
['Te', 'Zn']
AFLOW prototype label:
AB_hP6_144_a_a
Parameter names:
['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3396', '2.4503871', '0.66127434', '0.66628107', '0.44329857', '0.33885066', '0.0057236847', '0.026701426']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Te', 'Zn']
representative atom coordinates =  [[0.99499327 0.66127434 0.44329857]
 [0.33312698 0.33885066 0.02670143]]
spacegroup =  144
cell =  [[4.3396, 0, 0], [-2.1698, 3.758203842263, 0], [0, 0, 10.6337]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:19:14      -14.504585         0.467346
BFGS:    1 11:19:14      -14.513485         0.442266
BFGS:    2 11:19:14      -14.564346         0.243979
BFGS:    3 11:19:14      -14.583245         0.052210
BFGS:    4 11:19:15      -14.583397         0.042879
BFGS:    5 11:19:15      -14.583630         0.015997
BFGS:    6 11:19:15      -14.583660         0.019906
BFGS:    7 11:19:15      -14.583751         0.027304
BFGS:    8 11:19:15      -14.583891         0.032570
BFGS:    9 11:19:15      -14.584123         0.032743
BFGS:   10 11:19:16      -14.584321         0.023850
BFGS:   11 11:19:16      -14.584411         0.013276
BFGS:   12 11:19:16      -14.584434         0.007352
BFGS:   13 11:19:16      -14.584441         0.003722
BFGS:   14 11:19:16      -14.584443         0.001315
BFGS:   15 11:19:17      -14.584443         0.000255
BFGS:   16 11:19:17      -14.584443         0.000055
BFGS:   17 11:19:17      -14.584443         0.000044
BFGS:   18 11:19:17      -14.584443         0.000048
BFGS:   19 11:19:18      -14.584443         0.000054
BFGS:   20 11:19:18      -14.584443         0.000068
BFGS:   21 11:19:18      -14.584443         0.000081
BFGS:   22 11:19:18      -14.584443         0.000071
BFGS:   23 11:19:18      -14.584443         0.000047
BFGS:   24 11:19:18      -14.584443         0.000023
BFGS:   25 11:19:18      -14.584443         0.000017
BFGS:   26 11:19:19      -14.584443         0.000014
BFGS:   27 11:19:19      -14.584443         0.000012
BFGS:   28 11:19:19      -14.584443         0.000011
BFGS:   29 11:19:19      -14.584443         0.000012
BFGS:   30 11:19:19      -14.584443         0.000012
BFGS:   31 11:19:19      -14.584443         0.000007
BFGS:   32 11:19:20      -14.584443         0.000002
BFGS:   33 11:19:20      -14.584443         0.000000
BFGS:   34 11:19:20      -14.584443         0.000000
BFGS:   35 11:19:20      -14.584443         0.000000
Minimization converged after 35 steps.
Maximum force component: 1.2063820552699614e-09 eV/Angstrom
Maximum stress component: 1.6428763894603088e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn']
basis =  [[1.00000000e+00 6.66666667e-01 4.43333331e-01]
 [3.33333333e-01 3.33333333e-01 7.76666665e-01]
 [6.66666667e-01 1.52210786e-10 1.09999998e-01]
 [3.33333334e-01 3.33333333e-01 2.66666647e-02]
 [6.66666667e-01 1.40820688e-11 3.59999998e-01]
 [1.00000000e+00 6.66666666e-01 6.93333331e-01]]
cellpar =  Cell([[4.262923844617404, 7.619979828871021e-14, -1.12966205922912e-44], [-2.131461922308768, 3.6918003438370603, 9.378792849699192e-41], [-2.7670704536812226e-44, -1.592117523589257e-39, 10.44198822969042]])
forces =  [[-2.24806526e-12  4.47104420e-10  1.19905450e-09]
 [-3.86079753e-10 -2.25499092e-10  1.19905450e-09]
 [ 3.88327818e-10 -2.21605328e-10  1.19905450e-09]
 [-9.75534545e-10 -7.23088715e-10 -1.19905443e-09]
 [ 1.11398047e-09 -4.83293340e-10 -1.19905443e-09]
 [-1.38445924e-10  1.20638206e-09 -1.19905443e-09]]
stress =  [ 5.02956461e-12  5.02956461e-12 -1.64287639e-11  2.20537937e-50
  7.22940616e-51 -2.02592077e-27]
energy per atom =  -2.430740546065918
===============================================
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_144_a_a, while relaxed is AB_cF8_216_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.