element(s):
['Bi']
AFLOW prototype label:
A_mC4_12_i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.9905', '0.89314069', '0.92120735', '151.3522', '0.89259103', '0.14056771']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Bi']
representative atom coordinates = [[0.24797668 0. 0.35538565]]
spacegroup = 12
cell = [[7.5314, 0, 0], [0, 6.2435, 0], [-1.7644652244415, 0, 2.865642434383]]
=========================================
Step Time Energy fmax
BFGS: 0 17:02:17 -30.747131 12.290099
BFGS: 1 17:02:17 -32.553415 12.817081
BFGS: 2 17:02:17 -34.413963 13.299159
BFGS: 3 17:02:17 -36.319884 13.737091
BFGS: 4 17:02:17 -38.256918 14.091596
BFGS: 5 17:02:18 -40.199667 14.299286
BFGS: 6 17:02:18 -42.114288 14.329818
BFGS: 7 17:02:18 -43.972876 14.186565
BFGS: 8 17:02:18 -45.723187 13.772715
BFGS: 9 17:02:18 -47.335373 13.085696
BFGS: 10 17:02:19 -48.762229 12.154960
BFGS: 11 17:02:19 -49.973506 11.035742
BFGS: 12 17:02:19 -50.974728 9.878880
BFGS: 13 17:02:19 -51.801643 8.763488
BFGS: 14 17:02:19 -52.520630 7.874519
BFGS: 15 17:02:20 -53.190379 7.154364
BFGS: 16 17:02:20 -53.846547 6.573076
BFGS: 17 17:02:20 -54.504768 6.134443
BFGS: 18 17:02:20 -55.159936 8.370803
BFGS: 19 17:02:20 -55.804045 10.748997
BFGS: 20 17:02:21 -56.433513 13.296739
BFGS: 21 17:02:21 -57.046625 15.922171
BFGS: 22 17:02:21 -57.623649 18.859301
BFGS: 23 17:02:21 -58.157998 21.538159
BFGS: 24 17:02:22 -58.620939 25.283910
BFGS: 25 17:02:22 -58.997413 27.912542
BFGS: 26 17:02:22 -59.247275 32.255942
BFGS: 27 17:02:23 -59.424128 33.514139
BFGS: 28 17:02:23 -59.798344 34.911341
BFGS: 29 17:02:23 -60.578141 33.103939
BFGS: 30 17:02:24 -61.436395 30.700180
BFGS: 31 17:02:24 -62.358193 26.938270
BFGS: 32 17:02:24 -63.250684 23.226971
BFGS: 33 17:02:25 -64.025401 19.451179
BFGS: 34 17:02:25 -64.658485 16.204603
BFGS: 35 17:02:25 -65.190733 13.042721
BFGS: 36 17:02:26 -65.597458 10.315959
BFGS: 37 17:02:26 -65.917771 7.759648
BFGS: 38 17:02:26 -66.146068 5.504120
BFGS: 39 17:02:27 -66.301246 3.488362
BFGS: 40 17:02:27 -66.388919 1.741461
BFGS: 41 17:02:28 -66.423544 0.342832
BFGS: 42 17:02:28 -66.426384 0.226594
BFGS: 43 17:02:28 -66.427341 0.169973
BFGS: 44 17:02:29 -66.427766 0.059604
BFGS: 45 17:02:29 -66.427805 0.019983
BFGS: 46 17:02:29 -66.427807 0.002090
BFGS: 47 17:02:30 -66.427808 0.000359
BFGS: 48 17:02:30 -66.427808 0.000047
BFGS: 49 17:02:30 -66.427808 0.000012
BFGS: 50 17:02:31 -66.427808 0.000005
BFGS: 51 17:02:31 -66.427808 0.000001
BFGS: 52 17:02:31 -66.427808 0.000000
BFGS: 53 17:02:32 -66.427808 0.000000
BFGS: 54 17:02:32 -66.427808 0.000000
Minimization converged after 54 steps.
Maximum force component: 1.0355820441763444e-09 eV/Angstrom
Maximum stress component: 2.8584275026747295e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Bi', 'Bi', 'Bi', 'Bi']
basis = [[0.25 0. 0.25]
[0.75 0. 0.75]
[0.75 0.5 0.25]
[0.25 0.5 0.75]]
cellpar = Cell([[7.69173441657162, 2.7309191986554277e-16, 0.29888825067055524], [8.484056099254071e-16, 4.79018443014734, 4.849808450823874e-15], [-2.429321310675806, 2.2994406139847155e-15, 1.781841570342884]])
forces = [[ 2.13180209e-11 1.31647496e-24 1.03558204e-09]
[-2.13180209e-11 -1.31647496e-24 -1.03558204e-09]
[ 2.13180209e-11 1.31647496e-24 1.03558204e-09]
[-2.13180209e-11 -1.31647685e-24 -1.03558204e-09]]
stress = [-1.24755652e-10 2.42688811e-10 1.13601411e-11 1.40315113e-24
-2.85842750e-10 3.43255932e-25]
energy per atom = -16.60695188357595
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_tI2_139_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.