element(s):
['Al', 'Mg', 'Si']
AFLOW prototype label:
A2BC2_hP5_164_d_a_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0801', '1.6376314', '0.63338121', '0.24334825']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Mg', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.36661879]
[0. 0. 0. ]
[0.33333333 0.66666667 0.75665175]]
spacegroup = 164
cell = [[4.0801, 0, 0], [-2.04005, 3.5334702499809, 0], [0, 0, 6.6817]]
=========================================
Step Time Energy fmax
BFGS: 0 16:01:17 -33.684772 9.7352
BFGS: 1 16:01:17 -35.557260 9.8242
BFGS: 2 16:01:17 -37.455404 9.7094
BFGS: 3 16:01:17 -39.224620 9.7356
BFGS: 4 16:01:17 -40.724334 9.7274
BFGS: 5 16:01:17 -42.006589 9.5358
BFGS: 6 16:01:17 -43.170869 9.2305
BFGS: 7 16:01:17 -44.277342 8.8397
BFGS: 8 16:01:17 -45.354743 8.3796
BFGS: 9 16:01:17 -46.413295 7.8518
BFGS: 10 16:01:17 -47.451636 7.2474
BFGS: 11 16:01:17 -48.462898 6.5197
BFGS: 12 16:01:17 -49.435816 6.5527
BFGS: 13 16:01:17 -50.353870 7.0758
BFGS: 14 16:01:17 -51.204683 7.4180
BFGS: 15 16:01:17 -51.934993 7.5285
BFGS: 16 16:01:18 -52.462437 7.3707
BFGS: 17 16:01:18 -52.853803 6.9695
BFGS: 18 16:01:18 -53.173997 6.4181
BFGS: 19 16:01:18 -53.464127 5.7961
BFGS: 20 16:01:18 -53.745840 5.2451
BFGS: 21 16:01:19 -54.027539 5.1285
BFGS: 22 16:01:19 -54.314963 5.7343
BFGS: 23 16:01:19 -54.576297 6.8081
BFGS: 24 16:01:19 -55.060354 6.0308
BFGS: 25 16:01:20 -55.540148 5.3174
BFGS: 26 16:01:20 -55.986577 5.9781
BFGS: 27 16:01:20 -56.549380 6.1865
BFGS: 28 16:01:20 -57.132157 6.4306
BFGS: 29 16:01:20 -57.771158 6.5713
BFGS: 30 16:01:20 -58.450391 6.6827
BFGS: 31 16:01:20 -59.164163 6.7558
BFGS: 32 16:01:20 -59.898623 6.7488
BFGS: 33 16:01:20 -60.621855 6.6331
BFGS: 34 16:01:20 -61.304149 6.2693
BFGS: 35 16:01:20 -61.898369 5.4255
BFGS: 36 16:01:20 -62.322486 3.7528
BFGS: 37 16:01:20 -62.481833 4.4501
BFGS: 38 16:01:20 -62.567604 2.4862
BFGS: 39 16:01:20 -62.624180 0.2840
BFGS: 40 16:01:20 -62.624975 0.1872
BFGS: 41 16:01:20 -62.625367 0.1738
BFGS: 42 16:01:20 -62.626031 0.0577
BFGS: 43 16:01:20 -62.626086 0.0117
BFGS: 44 16:01:20 -62.626090 0.0008
BFGS: 45 16:01:20 -62.626090 0.0001
BFGS: 46 16:01:20 -62.626090 0.0000
BFGS: 47 16:01:20 -62.626090 0.0000
BFGS: 48 16:01:20 -62.626090 0.0000
Minimization converged after 48 steps.
Maximum force component: 4.003892197811435e-09 eV/Angstrom
Maximum stress component: 2.386284390504256e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Mg', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 3.59876758e-01]
[6.66666663e-01 3.33333337e-01 6.40123242e-01]
[9.99999997e-01 3.33333340e-09 1.32927013e-16]
[3.33333330e-01 6.66666670e-01 8.57879397e-01]
[6.66666663e-01 3.33333337e-01 1.42120603e-01]]
cellpar = Cell([[3.629183509299285, 3.443840876938123e-17, 2.0781156830739902e-35], [-1.8145917546496424, 3.142965114048739, 5.391057939411697e-35], [3.8888399726556424e-35, 7.403468236412974e-35, 4.50354794205989]])
forces = [[ 3.45738432e-44 6.58207464e-44 4.00389220e-09]
[-3.45738432e-44 -6.58207464e-44 -4.00389220e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-9.54306996e-31 1.65290820e-30 -3.07154998e-09]
[ 2.38576749e-31 4.13227051e-31 3.07154998e-09]]
stress = [ 1.05696809e-11 1.05696809e-11 -2.38628439e-10 -2.06327802e-45
-1.07059158e-45 -2.49568643e-27]
energy per atom = -12.52521796900942
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0