element(s):
['Mn', 'Si']
AFLOW prototype label:
A5B3_hP16_193_dg_g
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4469', '0.71841975', '0.76362554', '0.39916986']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mn', 'Mn', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0. ]
[0.23637446 0. 0.25 ]
[0.60083014 0. 0.25 ]]
spacegroup = 193
cell = [[7.4469, 0, 0], [-3.72345, 6.4492045794423, 0], [0, 0, 5.35]]
=========================================
Step Time Energy fmax
BFGS: 0 11:04:32 -107.433997 8.286802
BFGS: 1 11:04:32 -108.907604 8.276664
BFGS: 2 11:04:32 -110.349309 8.291700
BFGS: 3 11:04:32 -111.744157 8.296431
BFGS: 4 11:04:32 -113.086292 8.290237
BFGS: 5 11:04:32 -114.373532 8.272684
BFGS: 6 11:04:32 -115.607601 8.253750
BFGS: 7 11:04:32 -116.790763 8.219608
BFGS: 8 11:04:32 -117.926904 8.168737
BFGS: 9 11:04:32 -119.021309 8.104068
BFGS: 10 11:04:32 -120.075853 8.033838
BFGS: 11 11:04:32 -121.091452 7.944003
BFGS: 12 11:04:32 -122.071444 7.841587
BFGS: 13 11:04:32 -123.018010 7.726929
BFGS: 14 11:04:32 -123.930219 7.600954
BFGS: 15 11:04:32 -124.808917 7.456553
BFGS: 16 11:04:32 -125.654357 7.297118
BFGS: 17 11:04:32 -126.466684 7.134543
BFGS: 18 11:04:32 -127.244942 6.947892
BFGS: 19 11:04:32 -127.988383 6.743234
BFGS: 20 11:04:32 -128.696573 6.517615
BFGS: 21 11:04:32 -129.369229 6.273441
BFGS: 22 11:04:32 -130.005890 6.010859
BFGS: 23 11:04:32 -130.606576 5.726810
BFGS: 24 11:04:33 -131.169387 5.423765
BFGS: 25 11:04:33 -131.693653 5.108594
BFGS: 26 11:04:33 -132.177629 4.771260
BFGS: 27 11:04:33 -132.619883 4.396476
BFGS: 28 11:04:33 -133.019624 3.995856
BFGS: 29 11:04:33 -133.375314 3.568111
BFGS: 30 11:04:33 -133.685303 3.111895
BFGS: 31 11:04:33 -133.947850 2.625809
BFGS: 32 11:04:33 -134.161619 2.114689
BFGS: 33 11:04:33 -134.324413 1.568701
BFGS: 34 11:04:33 -134.434722 0.984599
BFGS: 35 11:04:33 -134.490535 0.368674
BFGS: 36 11:04:33 -134.497926 0.033865
BFGS: 37 11:04:33 -134.498047 0.029405
BFGS: 38 11:04:33 -134.498250 0.015106
BFGS: 39 11:04:33 -134.498261 0.012547
BFGS: 40 11:04:33 -134.498286 0.002308
BFGS: 41 11:04:33 -134.498287 0.001217
BFGS: 42 11:04:33 -134.498287 0.000294
BFGS: 43 11:04:34 -134.498287 0.000066
BFGS: 44 11:04:34 -134.498287 0.000003
BFGS: 45 11:04:34 -134.498287 0.000000
BFGS: 46 11:04:34 -134.498287 0.000000
Minimization converged after 46 steps.
Maximum force component: 7.778695693047594e-09 eV/Angstrom
Maximum stress component: 1.8641074692453955e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 1.05918282e-33]
[6.66666663e-01 3.33333337e-01 5.00000000e-01]
[6.66666663e-01 3.33333337e-01 4.65429140e-34]
[3.33333330e-01 6.66666670e-01 5.00000000e-01]
[2.38073550e-01 3.33333323e-09 2.50000000e-01]
[9.99999997e-01 2.38073556e-01 2.50000000e-01]
[7.61926444e-01 7.61926450e-01 2.50000000e-01]
[7.61926444e-01 3.33333323e-09 7.50000000e-01]
[9.99999997e-01 7.61926450e-01 7.50000000e-01]
[2.38073550e-01 2.38073556e-01 7.50000000e-01]
[5.92998200e-01 3.33333323e-09 2.50000000e-01]
[9.99999997e-01 5.92998207e-01 2.50000000e-01]
[4.07001793e-01 4.07001800e-01 2.50000000e-01]
[4.07001793e-01 3.33333323e-09 7.50000000e-01]
[9.99999997e-01 4.07001800e-01 7.50000000e-01]
[5.92998200e-01 5.92998207e-01 7.50000000e-01]]
cellpar = Cell([[6.827605412523138, 2.802954016816974e-17, -1.8961238415837483e-37], [-3.413802706261569, 5.912879734261167, 1.2854902153303511e-37], [4.3207752332122054e-37, 8.056372659381217e-37, 4.754672470234297]])
forces = [[ 5.38603099e-30 -6.21925288e-30 2.50051682e-30]
[-7.29358363e-30 3.30397809e-30 -3.12564602e-30]
[-6.73253873e-30 2.33221983e-30 1.79724646e-30]
[ 8.97671831e-31 -4.66443966e-30 1.25025841e-30]
[-5.41038655e-09 -2.22117361e-26 3.90705753e-32]
[ 2.70519328e-09 -4.68553220e-09 1.17211726e-31]
[ 2.70519328e-09 4.68553220e-09 3.90705753e-32]
[ 5.41038655e-09 2.22116875e-26 -1.17211726e-31]
[-2.70519328e-09 4.68553220e-09 3.90705753e-32]
[-2.70519328e-09 -4.68553220e-09 -3.90705753e-32]
[ 7.77869569e-09 3.19356298e-26 -2.34423452e-31]
[-3.88934785e-09 6.73654808e-09 -1.56282301e-31]
[-3.88934785e-09 -6.73654808e-09 9.37693807e-31]
[-7.77869569e-09 -3.19325202e-26 -3.12564602e-31]
[ 3.88934785e-09 -6.73654808e-09 2.34423452e-31]
[ 3.88934785e-09 6.73654808e-09 -8.98623232e-31]]
stress = [-1.86410747e-10 -1.86410747e-10 1.26562215e-10 -9.13396979e-34
4.42973993e-34 -2.02127834e-26]
energy per atom = -8.40614294253786
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0