element(s):
['Cd', 'Te']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['6.1011', '1.0064087', '0.99939355', '0.27558679', '0.76612952']
Parameter values for parameter set 1:
['5.903', '1.178909', '0.98670168', '0.35194676', '0.77292975']
model name:
Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'Te']
representative atom coordinates = [[0. 0.27558679 0.25 ]
[0. 0.76612952 0.25 ]]
spacegroup = 63
cell = [[6.1011, 0, 0], [0, 6.1402, 0], [0, 0, 6.0974]]
=========================================
Step Time Energy fmax
BFGS: 0 16:16:42 -16.894506 0.6273
BFGS: 1 16:16:42 -16.925294 0.5388
BFGS: 2 16:16:42 -17.025445 0.3099
BFGS: 3 16:16:42 -17.043838 0.3936
BFGS: 4 16:16:42 -17.062637 0.3968
BFGS: 5 16:16:42 -17.086353 0.2934
BFGS: 6 16:16:42 -17.099975 0.1618
BFGS: 7 16:16:42 -17.104754 0.1535
BFGS: 8 16:16:42 -17.106150 0.1344
BFGS: 9 16:16:42 -17.110131 0.1101
BFGS: 10 16:16:42 -17.114603 0.1355
BFGS: 11 16:16:42 -17.117207 0.0892
BFGS: 12 16:16:42 -17.119329 0.0354
BFGS: 13 16:16:42 -17.119377 0.0349
BFGS: 14 16:16:42 -17.119503 0.0283
BFGS: 15 16:16:42 -17.119559 0.0191
BFGS: 16 16:16:42 -17.119608 0.0038
BFGS: 17 16:16:42 -17.119614 0.0011
BFGS: 18 16:16:42 -17.119614 0.0002
BFGS: 19 16:16:42 -17.119614 0.0001
BFGS: 20 16:16:42 -17.119614 0.0000
BFGS: 21 16:16:42 -17.119614 0.0000
BFGS: 22 16:16:42 -17.119614 0.0000
BFGS: 23 16:16:42 -17.119614 0.0000
BFGS: 24 16:16:42 -17.119614 0.0000
BFGS: 25 16:16:42 -17.119614 0.0000
BFGS: 26 16:16:42 -17.119614 0.0000
BFGS: 27 16:16:42 -17.119614 0.0000
Minimization converged after 27 steps.
Maximum force component: 2.750711050426108e-11 eV/Angstrom
Maximum stress component: 5.101765891128264e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis = [[0.00000000e+00 2.50000000e-01 2.50000000e-01]
[1.60443570e-36 7.50000000e-01 7.50000000e-01]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[0.00000000e+00 7.50000000e-01 2.50000000e-01]
[3.74663001e-37 2.50000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar = Cell([[6.180554856900171, -5.88671906661093e-37, 0.0], [-6.772516704821467e-36, 6.180554857027977, 0.0], [0.0, 0.0, 6.180554857310694]])
forces = [[-2.38699238e-47 2.17835378e-11 6.09449762e-31]
[ 2.38699238e-47 -2.17835378e-11 -6.09449762e-31]
[-2.38699238e-47 2.17835378e-11 1.21889952e-30]
[ 2.38699238e-47 -2.17835378e-11 -1.21889952e-30]
[ 3.01416895e-47 -2.75071105e-11 6.09449762e-31]
[-3.01416895e-47 2.75071105e-11 -6.09449762e-31]
[ 3.01416895e-47 -2.75071105e-11 0.00000000e+00]
[-3.01416895e-47 2.75071105e-11 0.00000000e+00]]
stress = [-5.10176589e-11 -2.10139196e-11 4.53555723e-11 0.00000000e+00
0.00000000e+00 -3.22675156e-34]
energy per atom = -2.1399517713889846
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['Cd', 'Te']
representative atom coordinates = [[0. 0.35194676 0.25 ]
[0. 0.77292975 0.25 ]]
spacegroup = 63
cell = [[5.903, 0, 0], [0, 6.9591, 0], [0, 0, 5.8245]]
=========================================
Step Time Energy fmax
BFGS: 0 16:16:43 -15.078152 1.1751
BFGS: 1 16:16:43 -15.164822 1.0925
BFGS: 2 16:16:43 -15.333432 0.8687
BFGS: 3 16:16:43 -15.427853 0.6691
BFGS: 4 16:16:43 -15.487234 0.5122
BFGS: 5 16:16:43 -15.534335 0.6032
BFGS: 6 16:16:43 -15.580693 0.6587
BFGS: 7 16:16:43 -15.630691 0.7109
BFGS: 8 16:16:43 -15.684695 0.7435
BFGS: 9 16:16:43 -15.743403 0.7314
BFGS: 10 16:16:43 -15.805793 0.6683
BFGS: 11 16:16:43 -15.869506 0.5383
BFGS: 12 16:16:43 -15.928270 0.6834
BFGS: 13 16:16:43 -15.967899 0.8051
BFGS: 14 16:16:43 -15.997079 0.7936
BFGS: 15 16:16:43 -16.050353 0.6733
BFGS: 16 16:16:43 -16.094900 0.5025
BFGS: 17 16:16:43 -16.138145 0.4125
BFGS: 18 16:16:44 -16.175173 0.3703
BFGS: 19 16:16:44 -16.192010 0.2567
BFGS: 20 16:16:44 -16.195960 0.1552
BFGS: 21 16:16:44 -16.197356 0.1113
BFGS: 22 16:16:44 -16.198328 0.1125
BFGS: 23 16:16:44 -16.200758 0.0784
BFGS: 24 16:16:44 -16.202982 0.0910
BFGS: 25 16:16:44 -16.204501 0.1235
BFGS: 26 16:16:44 -16.205575 0.1250
BFGS: 27 16:16:44 -16.207711 0.1952
BFGS: 28 16:16:44 -16.213737 0.3496
BFGS: 29 16:16:44 -16.220239 0.4679
BFGS: 30 16:16:44 -16.228151 0.5636
BFGS: 31 16:16:44 -16.236951 0.6476
BFGS: 32 16:16:44 -16.246910 0.7181
BFGS: 33 16:16:44 -16.258057 0.7776
BFGS: 34 16:16:44 -16.270806 0.8238
BFGS: 35 16:16:44 -16.284132 0.8663
BFGS: 36 16:16:44 -16.298549 0.9010
BFGS: 37 16:16:44 -16.313972 0.9287
BFGS: 38 16:16:44 -16.330336 0.9505
BFGS: 39 16:16:44 -16.347601 0.9664
BFGS: 40 16:16:44 -16.365739 0.9767
BFGS: 41 16:16:44 -16.384743 0.9810
BFGS: 42 16:16:44 -16.404562 0.9797
BFGS: 43 16:16:44 -16.425100 0.9734
BFGS: 44 16:16:44 -16.446231 0.9629
BFGS: 45 16:16:44 -16.467791 0.9492
BFGS: 46 16:16:44 -16.489669 0.9328
BFGS: 47 16:16:44 -16.511648 0.9145
BFGS: 48 16:16:44 -16.533740 0.8941
BFGS: 49 16:16:44 -16.555865 0.8715
BFGS: 50 16:16:44 -16.577856 0.8474
BFGS: 51 16:16:44 -16.599674 0.8218
BFGS: 52 16:16:44 -16.621175 0.7949
BFGS: 53 16:16:44 -16.642364 0.7668
BFGS: 54 16:16:44 -16.663102 0.7377
BFGS: 55 16:16:44 -16.683373 0.7076
BFGS: 56 16:16:44 -16.703071 0.6765
BFGS: 57 16:16:44 -16.722178 0.6447
BFGS: 58 16:16:44 -16.740586 0.6120
BFGS: 59 16:16:44 -16.758316 0.5786
BFGS: 60 16:16:44 -16.774820 0.5479
BFGS: 61 16:16:44 -16.791044 0.5122
BFGS: 62 16:16:44 -16.806279 0.4748
BFGS: 63 16:16:44 -16.820889 0.4381
BFGS: 64 16:16:44 -16.833915 0.4016
BFGS: 65 16:16:44 -16.846601 0.3624
BFGS: 66 16:16:44 -16.857522 0.3253
BFGS: 67 16:16:44 -16.867844 0.2842
BFGS: 68 16:16:44 -16.876323 0.2471
BFGS: 69 16:16:44 -16.884107 0.2030
BFGS: 70 16:16:44 -16.890209 0.1631
BFGS: 71 16:16:44 -16.895106 0.1160
BFGS: 72 16:16:44 -16.898230 0.0726
BFGS: 73 16:16:44 -16.899721 0.0271
BFGS: 74 16:16:44 -16.899809 0.0118
BFGS: 75 16:16:44 -16.899873 0.0075
BFGS: 76 16:16:44 -16.899923 0.0018
BFGS: 77 16:16:44 -16.899926 0.0010
BFGS: 78 16:16:44 -16.899926 0.0001
BFGS: 79 16:16:44 -16.899926 0.0000
BFGS: 80 16:16:44 -16.899926 0.0000
BFGS: 81 16:16:44 -16.899926 0.0000
BFGS: 82 16:16:44 -16.899926 0.0000
Minimization converged after 82 steps.
Maximum force component: 3.6405111056812822e-09 eV/Angstrom
Maximum stress component: 1.5804509501476906e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te']
basis = [[1.22251412e-35 3.33333334e-01 2.50000000e-01]
[0.00000000e+00 6.66666666e-01 7.50000000e-01]
[5.00000000e-01 8.33333334e-01 2.50000000e-01]
[5.00000000e-01 1.66666666e-01 7.50000000e-01]
[7.25844534e-37 6.66666667e-01 2.50000000e-01]
[1.94544288e-36 3.33333333e-01 7.50000000e-01]
[5.00000000e-01 1.66666667e-01 2.50000000e-01]
[5.00000000e-01 8.33333333e-01 7.50000000e-01]]
cellpar = Cell([[5.211268665024288, 9.217141135613635e-36, 0.0], [1.3740571924705196e-35, 9.026182114390595, 0.0], [0.0, 0.0, 6.18281243322226]])
forces = [[-3.21169228e-32 -3.64051111e-09 3.04836188e-31]
[ 5.54195606e-45 3.64051111e-09 -3.04836188e-31]
[-3.21169228e-32 -3.64051111e-09 -3.04836188e-31]
[ 4.01461535e-33 3.64051111e-09 3.04836188e-31]
[-3.65792732e-45 -2.40289257e-09 -3.04836188e-31]
[ 1.20438460e-32 2.40289257e-09 3.04836188e-31]
[-3.21169228e-32 -2.40289257e-09 -3.04836188e-31]
[ 3.21169228e-32 2.40289257e-09 3.04836188e-31]]
stress = [-1.58045095e-10 -3.28539497e-11 5.96895550e-12 0.00000000e+00
0.00000000e+00 5.24086412e-34]
energy per atom = -2.112490711712037
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, 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.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oC8_63_c_c, while relaxed is AB_hP4_194_c_d. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.