element(s):
['Ca', 'Mg']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2298', '1.6166169', '0.061878855', '0.83144812']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Mg', 'Mg']
representative atom coordinates = [[0.33333333 0.66666667 0.56187886]
[0. 0. 0. ]
[0.16855188 0.33710376 0.25 ]]
spacegroup = 194
cell = [[6.2298, 0, 0], [-3.1149, 5.3951650604963, 0], [0, 0, 10.0712]]
=========================================
Step Time Energy fmax
BFGS: 0 12:59:18 -6.892941 0.841644
BFGS: 1 12:59:19 -6.923277 0.843651
BFGS: 2 12:59:19 -7.050168 0.851605
BFGS: 3 12:59:19 -7.178237 0.860219
BFGS: 4 12:59:19 -7.307418 0.867351
BFGS: 5 12:59:19 -7.437461 0.873031
BFGS: 6 12:59:20 -7.568224 0.877745
BFGS: 7 12:59:20 -7.699564 0.881566
BFGS: 8 12:59:20 -7.831443 0.885107
BFGS: 9 12:59:20 -7.963558 0.886483
BFGS: 10 12:59:20 -8.095724 0.886964
BFGS: 11 12:59:21 -8.227685 0.885079
BFGS: 12 12:59:21 -8.359141 0.881438
BFGS: 13 12:59:21 -8.489864 0.875960
BFGS: 14 12:59:21 -8.619512 0.868198
BFGS: 15 12:59:22 -8.747709 0.858077
BFGS: 16 12:59:22 -8.874080 0.845370
BFGS: 17 12:59:22 -8.998247 0.830280
BFGS: 18 12:59:23 -9.119824 0.812359
BFGS: 19 12:59:23 -9.238313 0.791427
BFGS: 20 12:59:23 -9.353168 0.766037
BFGS: 21 12:59:23 -9.463756 0.736356
BFGS: 22 12:59:24 -9.569439 0.702317
BFGS: 23 12:59:24 -9.669604 0.663821
BFGS: 24 12:59:24 -9.763443 0.619735
BFGS: 25 12:59:24 -9.850172 0.571077
BFGS: 26 12:59:25 -9.928955 0.516333
BFGS: 27 12:59:25 -9.998858 0.454023
BFGS: 28 12:59:25 -10.058740 0.384180
BFGS: 29 12:59:25 -10.107494 0.306452
BFGS: 30 12:59:26 -10.143940 0.220318
BFGS: 31 12:59:26 -10.166888 0.125008
BFGS: 32 12:59:26 -10.175107 0.046470
BFGS: 33 12:59:27 -10.175310 0.049040
BFGS: 34 12:59:27 -10.176273 0.049273
BFGS: 35 12:59:27 -10.176396 0.042017
BFGS: 36 12:59:27 -10.176493 0.034458
BFGS: 37 12:59:28 -10.176644 0.025859
BFGS: 38 12:59:28 -10.176957 0.027423
BFGS: 39 12:59:28 -10.177325 0.022992
BFGS: 40 12:59:28 -10.177566 0.020758
BFGS: 41 12:59:29 -10.177645 0.017817
BFGS: 42 12:59:29 -10.177678 0.013522
BFGS: 43 12:59:29 -10.177710 0.008610
BFGS: 44 12:59:29 -10.177736 0.005331
BFGS: 45 12:59:30 -10.177745 0.001450
BFGS: 46 12:59:30 -10.177746 0.000307
BFGS: 47 12:59:30 -10.177746 0.000034
BFGS: 48 12:59:30 -10.177746 0.000001
BFGS: 49 12:59:31 -10.177746 0.000000
BFGS: 50 12:59:31 -10.177746 0.000000
Minimization converged after 50 steps.
Maximum force component: 1.6903361026318176e-09 eV/Angstrom
Maximum stress component: 1.378937995717035e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis = [[3.33333330e-01 6.66666670e-01 5.62633977e-01]
[6.66666663e-01 3.33333337e-01 6.26339771e-02]
[6.66666663e-01 3.33333337e-01 4.37366023e-01]
[3.33333330e-01 6.66666670e-01 9.37366023e-01]
[9.99999997e-01 3.33333337e-09 0.00000000e+00]
[9.99999997e-01 3.33333337e-09 5.00000000e-01]
[1.67988812e-01 3.35977633e-01 2.50000000e-01]
[6.64022367e-01 8.32011188e-01 2.50000000e-01]
[1.67988812e-01 8.32011188e-01 2.50000000e-01]
[8.32011182e-01 6.64022373e-01 7.50000000e-01]
[3.35977627e-01 1.67988818e-01 7.50000000e-01]
[8.32011182e-01 1.67988818e-01 7.50000000e-01]]
cellpar = Cell([[5.405370405925069, 3.0782885893323064e-17, 6.78343779629962e-39], [-2.7026852029625346, 4.681188088395713, -1.3158744190910377e-37], [-3.5569309262109044e-37, -2.140683093459899e-37, 8.8219757993826]])
forces = [[-2.66505337e-31 -1.53866928e-31 -1.69033610e-09]
[-6.66263342e-32 -1.92333660e-31 -1.69033610e-09]
[ 2.66505337e-31 1.53866928e-31 1.69033610e-09]
[ 6.66263342e-32 1.92333660e-31 1.69033610e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.62360231e-25 -1.63987937e-09 4.49085824e-47]
[ 1.42017719e-09 8.19939683e-10 -7.24928314e-32]
[-1.42017719e-09 8.19939683e-10 1.08739247e-31]
[ 3.62360231e-25 1.63987937e-09 -1.81232079e-32]
[-1.42017719e-09 -8.19939683e-10 2.06720482e-47]
[ 1.42017719e-09 -8.19939683e-10 -3.62464157e-32]]
stress = [ 1.37893800e-10 1.37893800e-10 -7.52367988e-11 -9.94895008e-35
-1.72320870e-34 -3.14900250e-26]
energy per atom = -0.8481454998071355
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0