element(s):
['Te']
AFLOW prototype label:
A_oP4_26_2a
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1928', '1.4212917', '2.8468429', '0.52848987', '0.76041348', '0.98792313', '0.0095865201']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Te', 'Te']
representative atom coordinates = [[0. 0.52848987 0.76041348]
[0. 0.98792313 0.00958652]]
spacegroup = 26
cell = [[3.1928, 0, 0], [0, 4.5379, 0], [0, 0, 9.0894]]
=========================================
Step Time Energy fmax
BFGS: 0 16:14:14 -8.558850 0.517018
BFGS: 1 16:14:14 -8.574588 0.466776
BFGS: 2 16:14:14 -8.630751 0.250964
BFGS: 3 16:14:14 -8.639413 0.162120
BFGS: 4 16:14:14 -8.642123 0.182807
BFGS: 5 16:14:14 -8.647085 0.182738
BFGS: 6 16:14:14 -8.651411 0.120865
BFGS: 7 16:14:14 -8.653409 0.044876
BFGS: 8 16:14:14 -8.653884 0.024175
BFGS: 9 16:14:14 -8.653942 0.020082
BFGS: 10 16:14:14 -8.653982 0.019806
BFGS: 11 16:14:14 -8.654197 0.026239
BFGS: 12 16:14:14 -8.654965 0.057418
BFGS: 13 16:14:14 -8.594502 1.393836
BFGS: 14 16:14:14 -8.655250 0.055253
BFGS: 15 16:14:14 -8.655468 0.052168
BFGS: 16 16:14:14 -8.657289 0.051800
BFGS: 17 16:14:14 -8.657999 0.066224
BFGS: 18 16:14:14 -8.508662 1.347948
BFGS: 19 16:14:14 -8.658449 0.063470
BFGS: 20 16:14:14 -8.658776 0.061083
BFGS: 21 16:14:14 -8.600798 1.380403
BFGS: 22 16:14:14 -8.659228 0.055753
BFGS: 23 16:14:14 -8.659480 0.054168
BFGS: 24 16:14:14 -8.660333 0.061723
BFGS: 25 16:14:15 -8.651676 0.783043
BFGS: 26 16:14:15 -8.660722 0.073306
BFGS: 27 16:14:15 -8.660983 0.045814
BFGS: 28 16:14:15 -8.653032 0.750015
BFGS: 29 16:14:15 -8.661098 0.154072
BFGS: 30 16:14:15 -8.660998 0.056587
BFGS: 31 16:14:15 -8.661044 0.057037
BFGS: 32 16:14:15 -8.628117 1.368607
BFGS: 33 16:14:15 -8.661105 0.149773
BFGS: 34 16:14:15 -8.661340 0.077693
BFGS: 35 16:14:15 -8.659685 1.285312
BFGS: 36 16:14:15 -8.661387 0.253361
BFGS: 37 16:14:15 -8.661393 0.207897
BFGS: 38 16:14:15 -8.646295 1.386345
BFGS: 39 16:14:15 -8.660040 1.201632
BFGS: 40 16:14:15 -8.648041 0.148231
BFGS: 41 16:14:15 -8.652269 0.116554
BFGS: 42 16:14:15 -8.659537 0.062620
BFGS: 43 16:14:15 -8.660114 0.064596
BFGS: 44 16:14:15 -8.638380 1.383336
BFGS: 45 16:14:15 -8.660623 0.063632
BFGS: 46 16:14:15 -8.660809 0.062349
BFGS: 47 16:14:15 -8.661353 0.139667
BFGS: 48 16:14:15 -8.656730 1.372407
BFGS: 49 16:14:15 -8.661417 0.199215
BFGS: 50 16:14:15 -8.661479 0.325428
BFGS: 51 16:14:15 -8.659108 1.316293
BFGS: 52 16:14:15 -8.661448 0.372244
BFGS: 53 16:14:15 -8.661451 0.193627
BFGS: 54 16:14:15 -8.661486 0.282542
BFGS: 55 16:14:15 -8.661118 0.880561
BFGS: 56 16:14:15 -8.661499 0.186724
BFGS: 57 16:14:15 -8.661521 0.026800
BFGS: 58 16:14:15 -8.661523 0.013470
BFGS: 59 16:14:15 -8.661524 0.014311
BFGS: 60 16:14:15 -8.661524 0.009887
BFGS: 61 16:14:15 -8.661525 0.003330
BFGS: 62 16:14:15 -8.661525 0.007343
BFGS: 63 16:14:15 -8.661526 0.014142
BFGS: 64 16:14:15 -8.661527 0.013933
BFGS: 65 16:14:16 -8.661527 0.006248
BFGS: 66 16:14:16 -8.661527 0.003663
BFGS: 67 16:14:16 -8.661528 0.009958
BFGS: 68 16:14:16 -8.661528 0.017934
BFGS: 69 16:14:16 -8.661529 0.024461
BFGS: 70 16:14:16 -8.661530 0.020889
BFGS: 71 16:14:16 -8.661531 0.008723
BFGS: 72 16:14:16 -8.661531 0.001213
BFGS: 73 16:14:16 -8.661531 0.000032
BFGS: 74 16:14:16 -8.661531 0.000021
BFGS: 75 16:14:16 -8.661531 0.000002
BFGS: 76 16:14:16 -8.661531 0.000000
BFGS: 77 16:14:16 -8.661531 0.000000
BFGS: 78 16:14:16 -8.661531 0.000000
BFGS: 79 16:14:16 -8.661531 0.000000
Minimization converged after 79 steps.
Maximum force component: 6.763381044886524e-09 eV/Angstrom
Maximum stress component: 6.523111525279881e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Te', 'Te', 'Te', 'Te']
basis = [[5.64237288e-37 5.00000000e-01 7.53315068e-01]
[0.00000000e+00 5.00000000e-01 2.53315068e-01]
[1.26979041e-35 3.39328565e-12 1.66849326e-02]
[4.96292337e-35 1.00000000e+00 5.16684933e-01]]
cellpar = Cell([3.2364305599564096, 4.570408020392695, 9.184976335041362])
forces = [[ 0.00000000e+00 -6.71333533e-09 -6.68049032e-09]
[ 9.97302165e-33 6.71333533e-09 -6.68049032e-09]
[ 0.00000000e+00 -6.76338104e-09 6.68049105e-09]
[ 0.00000000e+00 6.76338104e-09 6.68049105e-09]]
stress = [1.26630357e-11 6.52311153e-11 3.16899184e-11 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -2.1653827930156426
===============================================
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_26_2a, while relaxed is A_oP2_51_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.