element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 18:18:01 -109.798656 2.802572
BFGS: 1 18:18:01 -109.825794 2.959557
BFGS: 2 18:18:01 -109.980222 0.631472
BFGS: 3 18:18:01 -109.997762 0.587657
BFGS: 4 18:18:01 -110.056270 0.550537
BFGS: 5 18:18:01 -110.096113 0.540092
BFGS: 6 18:18:02 -110.122186 0.339778
BFGS: 7 18:18:02 -110.132764 0.175586
BFGS: 8 18:18:02 -110.136923 0.156088
BFGS: 9 18:18:02 -110.142036 0.168658
BFGS: 10 18:18:02 -110.145587 0.148409
BFGS: 11 18:18:02 -110.147330 0.060098
BFGS: 12 18:18:02 -110.147620 0.014339
BFGS: 13 18:18:02 -110.147639 0.007346
BFGS: 14 18:18:02 -110.147641 0.007073
BFGS: 15 18:18:02 -110.147643 0.006645
BFGS: 16 18:18:02 -110.147651 0.007118
BFGS: 17 18:18:02 -110.147658 0.006908
BFGS: 18 18:18:02 -110.147661 0.002998
BFGS: 19 18:18:02 -110.147661 0.000903
BFGS: 20 18:18:03 -110.147662 0.000747
BFGS: 21 18:18:03 -110.147662 0.000665
BFGS: 22 18:18:03 -110.147662 0.000482
BFGS: 23 18:18:03 -110.147662 0.000575
BFGS: 24 18:18:03 -110.147662 0.000377
BFGS: 25 18:18:03 -110.147662 0.000107
BFGS: 26 18:18:03 -110.147662 0.000011
BFGS: 27 18:18:03 -110.147662 0.000001
BFGS: 28 18:18:03 -110.147662 0.000000
BFGS: 29 18:18:03 -110.147662 0.000000
BFGS: 30 18:18:03 -110.147662 0.000000
BFGS: 31 18:18:03 -110.147662 0.000000
BFGS: 32 18:18:03 -110.147662 0.000000
Minimization converged after 32 steps.
Maximum force component: 4.1730044142429534e-09 eV/Angstrom
Maximum stress component: 1.291841591891623e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.80399449 0.25 0.06883941]
[0.69600551 0.75 0.56883941]
[0.19600551 0.75 0.93116059]
[0.30399449 0.25 0.43116059]
[0.19048979 0.25 0.70772134]
[0.30951021 0.75 0.20772134]
[0.80951021 0.75 0.29227866]
[0.69048979 0.25 0.79227866]
[0.5216236 0.25 0.91314218]
[0.9783764 0.75 0.41314218]
[0.4783764 0.75 0.08685782]
[0.0216236 0.25 0.58685782]
[0.46368585 0.25 0.56889176]
[0.03631415 0.75 0.06889176]
[0.53631415 0.75 0.43110824]
[0.96368585 0.25 0.93110824]]
cellpar = Cell([[9.170237305766516, 8.618472131681386e-37, 0.0], [-8.428635363138512e-38, 2.5623559260952304, 0.0], [0.0, 0.0, 4.2140108461630925]])
forces = [[ 4.17300441e-09 1.01067121e-30 -2.23324415e-10]
[-4.17300441e-09 -3.79001703e-31 -2.23324415e-10]
[-4.17300441e-09 -7.58003406e-31 2.23324415e-10]
[ 4.17300441e-09 -5.05335604e-31 2.23324415e-10]
[ 1.79764731e-09 -6.31669505e-31 -2.23884883e-09]
[-1.79764731e-09 -2.52667802e-31 -2.23884883e-09]
[-1.79764731e-09 -1.68948444e-46 2.23884883e-09]
[ 1.79764731e-09 1.26333901e-31 2.23884883e-09]
[ 3.84374826e-09 -3.79001703e-31 1.43101642e-09]
[-3.84374826e-09 -3.61247329e-46 1.43101642e-09]
[-3.84374826e-09 3.79001703e-31 -1.43101642e-09]
[ 3.84374826e-09 -1.01067121e-30 -1.43101642e-09]
[ 2.10792944e-09 2.52667802e-31 1.83757221e-09]
[-2.10792944e-09 -6.31669505e-32 1.83757221e-09]
[-2.10792944e-09 -6.31669505e-32 -1.83757221e-09]
[ 2.10792944e-09 6.31669505e-32 -1.83757221e-09]]
stress = [ 1.15915657e-10 -1.29184159e-10 7.03090471e-11 0.00000000e+00
0.00000000e+00 -5.24566352e-34]
energy per atom = -6.884228859772301
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0