element(s):
['Cl', 'H']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5278']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Cl', 'H']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5]]
spacegroup = 225
cell = [[4.5278, 0, 0], [0, 4.5278, 0], [0, 0, 4.5278]]
=========================================
Step Time Energy fmax
BFGS: 0 19:18:59 -24.504148 6.190693
BFGS: 1 19:18:59 -25.452425 6.455034
BFGS: 2 19:18:59 -26.441282 6.731867
BFGS: 3 19:18:59 -27.472640 7.021815
BFGS: 4 19:18:59 -28.548515 7.325531
BFGS: 5 19:18:59 -29.671022 7.643699
BFGS: 6 19:18:59 -30.842383 7.977035
BFGS: 7 19:18:59 -32.064928 8.326288
BFGS: 8 19:18:59 -33.341104 8.692241
BFGS: 9 19:18:59 -34.673476 9.075710
BFGS: 10 19:19:00 -36.064736 9.477549
BFGS: 11 19:19:00 -37.531446 10.015041
BFGS: 12 19:19:00 -39.067861 10.481096
BFGS: 13 19:19:00 -40.674946 10.950362
BFGS: 14 19:19:00 -42.354095 11.442137
BFGS: 15 19:19:00 -44.108765 11.957471
BFGS: 16 19:19:00 -45.942569 12.497447
BFGS: 17 19:19:00 -47.859286 13.063176
BFGS: 18 19:19:00 -49.862866 13.655801
BFGS: 19 19:19:00 -51.957430 14.276486
BFGS: 20 19:19:00 -54.147274 14.926416
BFGS: 21 19:19:00 -56.436877 15.606788
BFGS: 22 19:19:00 -58.830893 16.318804
BFGS: 23 19:19:00 -61.339983 17.188015
BFGS: 24 19:19:00 -63.976654 17.973428
BFGS: 25 19:19:00 -66.733789 18.794401
BFGS: 26 19:19:00 -69.616808 19.652057
BFGS: 27 19:19:00 -72.631293 20.547449
BFGS: 28 19:19:00 -75.782978 21.481533
BFGS: 29 19:19:00 -79.077730 22.455142
BFGS: 30 19:19:00 -82.521530 23.468940
BFGS: 31 19:19:00 -86.120445 24.523387
BFGS: 32 19:19:00 -89.881697 25.635437
BFGS: 33 19:19:00 -93.811777 26.772397
BFGS: 34 19:19:00 -97.915430 27.949616
BFGS: 35 19:19:00 -102.198626 29.166092
BFGS: 36 19:19:01 -106.667142 30.420231
BFGS: 37 19:19:01 -111.326464 31.709727
BFGS: 38 19:19:01 -116.181671 33.031415
BFGS: 39 19:19:01 -121.238859 34.485772
BFGS: 40 19:19:01 -126.514865 35.864275
BFGS: 41 19:19:01 -131.998948 37.258858
BFGS: 42 19:19:01 -137.692897 38.660880
BFGS: 43 19:19:01 -143.597051 40.059599
BFGS: 44 19:19:01 -149.709955 41.441773
BFGS: 45 19:19:01 -156.027951 42.791186
BFGS: 46 19:19:01 -162.554676 44.165293
BFGS: 47 19:19:01 -169.272491 45.390647
BFGS: 48 19:19:01 -176.166628 46.510970
BFGS: 49 19:19:01 -183.237682 47.687357
BFGS: 50 19:19:01 -190.456603 48.537942
BFGS: 51 19:19:01 -197.790582 49.200550
BFGS: 52 19:19:01 -205.197044 49.498296
BFGS: 53 19:19:01 -212.621989 49.433933
BFGS: 54 19:19:01 -220.004861 48.921755
BFGS: 55 19:19:01 -227.271041 47.859439
BFGS: 56 19:19:02 -234.339959 46.209841
BFGS: 57 19:19:02 -241.091682 43.663352
BFGS: 58 19:19:02 -247.389466 40.125768
BFGS: 59 19:19:02 -253.069569 35.389977
BFGS: 60 19:19:02 -257.989354 29.650953
BFGS: 61 19:19:02 -261.869107 21.762099
BFGS: 62 19:19:02 -264.413640 11.784104
BFGS: 63 19:19:02 -265.279020 0.702961
BFGS: 64 19:19:02 -265.281665 0.074872
BFGS: 65 19:19:02 -265.281696 0.000411
BFGS: 66 19:19:02 -265.281696 0.000000
BFGS: 67 19:19:02 -265.281696 0.000000
Minimization converged after 67 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.018781688710212e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.05882221e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.12200266e-33 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.40250333e-33]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.47403915e-49 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 8.41501998e-34]
[4.98269277e-49 5.61001332e-34 5.00000000e-01]]
cellpar = Cell([[2.7464176406579455, -1.0947425820759055e-32, 4.250501674963883e-33], [-3.0363071696812753e-33, 2.7464176406579455, -9.584676275577754e-18], [-4.474746981522859e-33, -9.584676275577742e-18, 2.7464176406579455]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [ 2.01878169e-13 2.01878169e-13 2.01878169e-13 1.73898907e-30
-3.05038089e-32 6.37902631e-50]
energy per atom = -33.16021200383843
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0