element(s):
['Bi']
AFLOW prototype label:
A_mP4_11_2e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.4429', '0.72754505', '0.71377796', '85.3702', '0.22731652', '0.81610078', '0.72506512', '0.6600422']
model name:
MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Bi', 'Bi']
representative atom coordinates = [[0.18389922 0.25 0.22731652]
[0.3399578 0.25 0.72506512]]
spacegroup = 11
cell = [[4.5988, 0, 0], [0, 4.6875, 0], [-0.52005379011363, 0, 6.4218770204192]]
=========================================
Step Time Energy fmax
BFGS: 0 01:29:56 -9.384659 0.316718
BFGS: 1 01:29:56 -9.388091 0.287749
BFGS: 2 01:29:56 -9.410708 0.196007
BFGS: 3 01:29:56 -9.414044 0.254052
BFGS: 4 01:29:56 -9.418536 0.298551
BFGS: 5 01:29:56 -9.435843 0.328643
BFGS: 6 01:29:56 -9.441252 0.394517
BFGS: 7 01:29:56 -9.455812 0.338603
BFGS: 8 01:29:56 -9.481167 0.216131
BFGS: 9 01:29:56 -9.493389 0.136842
BFGS: 10 01:29:56 -9.496590 0.236870
BFGS: 11 01:29:56 -9.500695 0.598417
BFGS: 12 01:29:56 -9.509266 0.324605
BFGS: 13 01:29:56 -9.528722 0.246890
BFGS: 14 01:29:56 -9.566255 0.124829
BFGS: 15 01:29:56 -9.587885 0.137516
BFGS: 16 01:29:57 -9.591986 0.133939
BFGS: 17 01:29:57 -9.592769 0.133707
BFGS: 18 01:29:57 -9.594021 0.127651
BFGS: 19 01:29:57 -9.596830 0.105696
BFGS: 20 01:29:57 -9.599889 0.074440
BFGS: 21 01:29:57 -9.602540 0.064472
BFGS: 22 01:29:57 -9.604165 0.038839
BFGS: 23 01:29:57 -9.605428 0.038834
BFGS: 24 01:29:57 -9.606233 0.031052
BFGS: 25 01:29:57 -9.606528 0.021635
BFGS: 26 01:29:57 -9.606600 0.021057
BFGS: 27 01:29:57 -9.606651 0.022523
BFGS: 28 01:29:57 -9.606749 0.023618
BFGS: 29 01:29:57 -9.606928 0.023147
BFGS: 30 01:29:57 -9.607223 0.034090
BFGS: 31 01:29:58 -9.607579 0.037051
BFGS: 32 01:29:58 -9.607858 0.027039
BFGS: 33 01:29:58 -9.607971 0.017332
BFGS: 34 01:29:58 -9.608000 0.015209
BFGS: 35 01:29:58 -9.608015 0.017064
BFGS: 36 01:29:58 -9.608035 0.017611
BFGS: 37 01:29:58 -9.608071 0.016515
BFGS: 38 01:29:58 -9.608138 0.012411
BFGS: 39 01:29:58 -9.608234 0.010742
BFGS: 40 01:29:58 -9.608305 0.008837
BFGS: 41 01:29:58 -9.608331 0.007586
BFGS: 42 01:29:58 -9.608340 0.006775
BFGS: 43 01:29:58 -9.608346 0.006461
BFGS: 44 01:29:58 -9.608351 0.005385
BFGS: 45 01:29:58 -9.608356 0.004058
BFGS: 46 01:29:59 -9.608363 0.004005
BFGS: 47 01:29:59 -9.608372 0.003961
BFGS: 48 01:29:59 -9.608381 0.002945
BFGS: 49 01:29:59 -9.608387 0.002533
BFGS: 50 01:29:59 -9.608389 0.002259
BFGS: 51 01:29:59 -9.608390 0.002127
BFGS: 52 01:29:59 -9.608390 0.001987
BFGS: 53 01:29:59 -9.608391 0.001738
BFGS: 54 01:29:59 -9.608393 0.001555
BFGS: 55 01:29:59 -9.608396 0.001216
BFGS: 56 01:29:59 -9.608398 0.000732
BFGS: 57 01:29:59 -9.608398 0.000548
BFGS: 58 01:29:59 -9.608399 0.000123
BFGS: 59 01:29:59 -9.608399 0.000066
BFGS: 60 01:29:59 -9.608399 0.000017
BFGS: 61 01:30:00 -9.608399 0.000003
BFGS: 62 01:30:00 -9.608399 0.000001
BFGS: 63 01:30:00 -9.608399 0.000000
BFGS: 64 01:30:00 -9.608399 0.000000
BFGS: 65 01:30:00 -9.608399 0.000000
BFGS: 66 01:30:00 -9.608399 0.000000
Minimization converged after 66 steps.
Maximum force component: 1.0406028985547602e-09 eV/Angstrom
Maximum stress component: 9.99302922327876e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Bi', 'Bi', 'Bi', 'Bi']
basis = [[0.25 0.25 0.25]
[0.75 0.75 0.75]
[0.25 0.25 0.75]
[0.75 0.75 0.25]]
cellpar = Cell([[4.617048636242001, 1.807757092198137e-18, 0.1835817313801754], [2.01219505812537e-18, 4.620696958299529, 2.034073383645122e-17], [-0.2596237738362398, 2.6977769277978432e-17, 6.529492801616441]])
forces = [[ 3.38448851e-10 -4.23204628e-27 -1.04060290e-09]
[-3.38448851e-10 4.23203204e-27 1.04060290e-09]
[-3.02653099e-10 2.66100671e-28 8.08491399e-11]
[ 3.02653099e-10 -2.66107791e-28 -8.08491399e-11]]
stress = [ 4.79698755e-11 9.99302922e-11 9.94344875e-11 -4.60651245e-31
3.03983078e-12 2.25930691e-29]
energy per atom = -2.4020996385056117
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mP4_11_2e, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.