element(s):
['Ta']
AFLOW prototype label:
A_tP22_136_af2i
Parameter names:
['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909']
model name:
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta']
representative atom coordinates = [[0. 0. 0. ]
[0.60433614 0.60433614 0. ]
[0.93152738 0.2588458 0. ]
[0.87856864 0.53835909 0. ]]
spacegroup = 136
cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]]
=========================================
Step Time Energy fmax
BFGS: 0 17:34:45 26.544843 0.7881
BFGS: 1 17:34:45 26.517778 0.7827
BFGS: 2 17:34:45 26.423991 0.7524
BFGS: 3 17:34:45 26.355661 0.7167
BFGS: 4 17:34:45 26.300649 0.6780
BFGS: 5 17:34:45 26.251561 0.6382
BFGS: 6 17:34:45 26.204522 0.5982
BFGS: 7 17:34:45 26.157796 0.5583
BFGS: 8 17:34:45 26.110761 0.5707
BFGS: 9 17:34:45 26.063342 0.5847
BFGS: 10 17:34:45 26.015726 0.5856
BFGS: 11 17:34:45 25.968227 0.5756
BFGS: 12 17:34:45 25.921225 0.5564
BFGS: 13 17:34:45 25.875124 0.5293
BFGS: 14 17:34:45 25.830334 0.4957
BFGS: 15 17:34:45 25.787262 0.4564
BFGS: 16 17:34:45 25.746302 0.4533
BFGS: 17 17:34:45 25.707835 0.4890
BFGS: 18 17:34:45 25.672220 0.5232
BFGS: 19 17:34:45 25.639785 0.5554
BFGS: 20 17:34:45 25.610803 0.5848
BFGS: 21 17:34:45 25.585418 0.6101
BFGS: 22 17:34:45 25.563456 0.6288
BFGS: 23 17:34:45 25.543629 0.6331
BFGS: 24 17:34:45 25.523772 0.6114
BFGS: 25 17:34:45 25.501624 0.5621
BFGS: 26 17:34:45 25.476763 0.4967
BFGS: 27 17:34:45 25.452709 0.4244
BFGS: 28 17:34:45 25.432669 0.3525
BFGS: 29 17:34:45 25.417179 0.2851
BFGS: 30 17:34:45 25.404550 0.2269
BFGS: 31 17:34:45 25.392858 0.1783
BFGS: 32 17:34:45 25.381275 0.2020
BFGS: 33 17:34:45 25.369881 0.2059
BFGS: 34 17:34:45 25.359275 0.1829
BFGS: 35 17:34:45 25.350227 0.1479
BFGS: 36 17:34:45 25.344427 0.1677
BFGS: 37 17:34:45 25.340431 0.1343
BFGS: 38 17:34:45 25.337687 0.0706
BFGS: 39 17:34:45 25.336452 0.0541
BFGS: 40 17:34:45 25.335799 0.0286
BFGS: 41 17:34:45 25.335505 0.0214
BFGS: 42 17:34:45 25.335331 0.0187
BFGS: 43 17:34:45 25.335174 0.0210
BFGS: 44 17:34:45 25.334983 0.0223
BFGS: 45 17:34:45 25.334768 0.0175
BFGS: 46 17:34:45 25.334585 0.0178
BFGS: 47 17:34:45 25.334489 0.0116
BFGS: 48 17:34:45 25.334461 0.0047
BFGS: 49 17:34:45 25.334456 0.0014
BFGS: 50 17:34:45 25.334456 0.0004
BFGS: 51 17:34:45 25.334455 0.0002
BFGS: 52 17:34:45 25.334455 0.0001
BFGS: 53 17:34:45 25.334455 0.0000
BFGS: 54 17:34:46 25.334455 0.0000
BFGS: 55 17:34:46 25.334455 0.0000
BFGS: 56 17:34:46 25.334455 0.0000
BFGS: 57 17:34:46 25.334455 0.0000
Minimization converged after 57 steps.
Maximum force component: 2.1775674492741093e-09 eV/Angstrom
Maximum stress component: 9.732878763980613e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[6.02723955e-01 6.02723955e-01 0.00000000e+00]
[3.97276045e-01 3.97276045e-01 2.47690706e-33]
[8.97276045e-01 1.02723955e-01 5.00000000e-01]
[1.02723955e-01 8.97276045e-01 5.00000000e-01]
[9.32510126e-01 2.59759542e-01 8.82398139e-33]
[6.74898738e-02 7.40240458e-01 0.00000000e+00]
[2.40240458e-01 4.32510126e-01 5.00000000e-01]
[7.59759542e-01 5.67489874e-01 5.00000000e-01]
[5.67489874e-01 7.59759542e-01 5.00000000e-01]
[4.32510126e-01 2.40240458e-01 5.00000000e-01]
[2.59759542e-01 9.32510126e-01 0.00000000e+00]
[7.40240458e-01 6.74898738e-02 1.02172416e-32]
[8.72294601e-01 5.32991910e-01 0.00000000e+00]
[1.27705399e-01 4.67008090e-01 5.57304088e-33]
[9.67008090e-01 3.72294601e-01 5.00000000e-01]
[3.29919102e-02 6.27705399e-01 5.00000000e-01]
[6.27705399e-01 3.29919102e-02 5.00000000e-01]
[3.72294601e-01 9.67008090e-01 5.00000000e-01]
[5.32991910e-01 8.72294601e-01 1.23845353e-33]
[4.67008090e-01 1.27705399e-01 5.18602415e-33]]
cellpar = Cell([[10.068650929780782, 1.6922234783540944e-35, -2.75449960883701e-31], [1.35133623120591e-35, 10.068650929780784, 2.0287928773651328e-17], [3.2407524259128854e-32, 8.809890213850924e-18, 4.9763480642348314]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.17756745e-09 2.17756745e-09 4.38771129e-27]
[-2.17756745e-09 -2.17756745e-09 -4.38771129e-27]
[-2.17756745e-09 2.17756745e-09 4.38771129e-27]
[ 2.17756745e-09 -2.17756745e-09 -4.38771129e-27]
[-1.14837618e-09 3.28365673e-10 6.61643694e-28]
[ 1.14837618e-09 -3.28365673e-10 -6.61705032e-28]
[-3.28365673e-10 -1.14837618e-09 -2.31393206e-27]
[ 3.28365673e-10 1.14837618e-09 2.31399340e-27]
[ 1.14837618e-09 3.28365673e-10 6.61674363e-28]
[-1.14837618e-09 -3.28365673e-10 -6.61643694e-28]
[ 3.28365673e-10 -1.14837618e-09 -2.31399340e-27]
[-3.28365673e-10 1.14837618e-09 2.31393206e-27]
[ 2.33820362e-10 -1.23326491e-09 -2.48504079e-27]
[-2.33820362e-10 1.23326491e-09 2.48497945e-27]
[ 1.23326491e-09 2.33820362e-10 4.71015997e-28]
[-1.23326491e-09 -2.33820362e-10 -4.71077335e-28]
[-2.33820362e-10 -1.23326491e-09 -2.48497945e-27]
[ 2.33820362e-10 1.23326491e-09 2.48504079e-27]
[-1.23326491e-09 2.33820362e-10 4.71077335e-28]
[ 1.23326491e-09 -2.33820362e-10 -4.71077335e-28]]
stress = [ 9.73287876e-11 9.73287876e-11 6.70792042e-12 -2.17639791e-26
-1.23000941e-34 -6.43475766e-51]
energy per atom = -6.8917582911734625
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0