element(s):
['Br', 'Cs', 'Li']
AFLOW prototype label:
A3BC2_oI12_71_af_b_e
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.5217', '0.42418483', '0.34423926', '0.1908942', '0.78173248']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Br', 'Br', 'Cs', 'Li']
representative atom coordinates = [[0. 0. 0. ]
[0.28173248 0.5 0. ]
[0. 0.5 0.5 ]
[0.1908942 0. 0. ]]
spacegroup = 71
cell = [[13.5217, 0, 0], [0, 4.6547, 0], [0, 0, 5.7357]]
=========================================
Step Time Energy fmax
BFGS: 0 13:49:59 -61.202902 6.8799
BFGS: 1 13:50:00 -62.056179 6.9256
BFGS: 2 13:50:00 -62.892318 6.9685
BFGS: 3 13:50:00 -63.710664 7.0006
BFGS: 4 13:50:00 -64.510522 7.0260
BFGS: 5 13:50:00 -65.291704 7.0449
BFGS: 6 13:50:00 -66.054296 7.0590
BFGS: 7 13:50:00 -66.798422 7.0660
BFGS: 8 13:50:00 -67.523861 7.0614
BFGS: 9 13:50:00 -68.231095 7.0482
BFGS: 10 13:50:00 -68.920739 7.0320
BFGS: 11 13:50:00 -69.593178 7.0079
BFGS: 12 13:50:00 -70.248044 6.9666
BFGS: 13 13:50:00 -70.885986 6.9153
BFGS: 14 13:50:00 -71.507550 6.8535
BFGS: 15 13:50:00 -72.113055 6.7797
BFGS: 16 13:50:00 -72.703165 6.7035
BFGS: 17 13:50:00 -73.278195 6.6108
BFGS: 18 13:50:00 -73.838176 6.5028
BFGS: 19 13:50:00 -74.384163 6.3827
BFGS: 20 13:50:01 -74.916575 6.2453
BFGS: 21 13:50:01 -75.435567 6.0918
BFGS: 22 13:50:01 -75.941017 5.9280
BFGS: 23 13:50:01 -76.433707 5.7426
BFGS: 24 13:50:01 -76.913159 5.5428
BFGS: 25 13:50:01 -77.380300 5.3233
BFGS: 26 13:50:01 -77.834457 5.1000
BFGS: 27 13:50:01 -78.274818 4.8458
BFGS: 28 13:50:01 -78.700712 4.5691
BFGS: 29 13:50:01 -79.112104 4.2791
BFGS: 30 13:50:01 -79.507323 3.9611
BFGS: 31 13:50:01 -79.885865 3.6167
BFGS: 32 13:50:01 -80.246187 3.2486
BFGS: 33 13:50:01 -80.586598 2.8570
BFGS: 34 13:50:02 -80.905046 2.4403
BFGS: 35 13:50:02 -81.199142 2.2862
BFGS: 36 13:50:02 -81.464176 2.4170
BFGS: 37 13:50:02 -81.697105 2.5124
BFGS: 38 13:50:02 -81.897604 2.5596
BFGS: 39 13:50:02 -82.066014 2.5466
BFGS: 40 13:50:02 -82.203133 2.4504
BFGS: 41 13:50:02 -82.300631 2.2578
BFGS: 42 13:50:02 -82.377105 1.9770
BFGS: 43 13:50:02 -82.451603 1.6194
BFGS: 44 13:50:02 -82.527750 1.3534
BFGS: 45 13:50:02 -82.597551 0.9918
BFGS: 46 13:50:02 -82.641408 0.3355
BFGS: 47 13:50:02 -82.645904 0.1773
BFGS: 48 13:50:02 -82.648018 0.1549
BFGS: 49 13:50:02 -82.649359 0.1361
BFGS: 50 13:50:03 -82.650703 0.0969
BFGS: 51 13:50:03 -82.651342 0.0547
BFGS: 52 13:50:03 -82.651495 0.0336
BFGS: 53 13:50:03 -82.651527 0.0263
BFGS: 54 13:50:03 -82.651545 0.0153
BFGS: 55 13:50:03 -82.651558 0.0029
BFGS: 56 13:50:03 -82.651560 0.0008
BFGS: 57 13:50:03 -82.651560 0.0002
BFGS: 58 13:50:03 -82.651560 0.0000
BFGS: 59 13:50:03 -82.651560 0.0000
BFGS: 60 13:50:03 -82.651560 0.0000
BFGS: 61 13:50:03 -82.651560 0.0000
BFGS: 62 13:50:03 -82.651560 0.0000
Minimization converged after 62 steps.
Maximum force component: 6.98803457385434e-09 eV/Angstrom
Maximum stress component: 1.29703911876131e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50000000e-01 5.00000000e-01 4.23828538e-16]
[7.50000000e-01 5.00000000e-01 1.09810015e-15]
[7.50000000e-01 3.91259396e-34 5.00000000e-01]
[2.50000000e-01 3.50609069e-34 5.00000000e-01]
[1.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.76251976e-49 7.74254598e-16]
[2.03562396e-01 0.00000000e+00 2.87174591e-16]
[7.96437604e-01 1.13012762e-36 1.24585756e-15]
[7.03562396e-01 5.00000000e-01 5.00000000e-01]
[2.96437604e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[11.566742734078167, -1.5259109455429559e-34, -3.668261071551725e-15], [2.0230308733768929e-50, 4.737796947467958, 1.1300478242226901e-18], [-1.9075758157693757e-31, 1.970812894396972e-19, 4.737796947420304]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-5.72681669e-11 7.55494651e-46 1.81619486e-26]
[ 5.72681669e-11 -7.55501939e-46 -1.81621238e-26]
[-5.72681669e-11 7.55494651e-46 1.81619486e-26]
[ 5.72681669e-11 -7.55494651e-46 -1.81619486e-26]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 6.98803457e-09 -9.21877376e-44 -2.21617579e-24]
[-6.98803457e-09 9.21877376e-44 2.21617579e-24]
[ 6.98803457e-09 -9.21877376e-44 -2.21617579e-24]
[-6.98803457e-09 9.21877376e-44 2.21617579e-24]]
stress = [ 2.71013627e-11 1.29703912e-10 9.26274745e-11 2.19648157e-33
4.65466166e-43 -2.27873546e-62]
energy per atom = -6.88763001365925
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3BC2_oI12_71_af_b_e, while relaxed is A3BC2_tI12_139_ad_b_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.