element(s):
['Mn']
AFLOW prototype label:
A_cP20_213_cd
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2837', '0.060019627', '0.20228336']
model name:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Mn', 'Mn']
representative atom coordinates = [[0.06001963 0.06001963 0.06001963]
[0.125 0.20228336 0.45228336]]
spacegroup = 213
cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]]
=========================================
Step Time Energy fmax
BFGS: 0 17:32:55 -15.416373 0.881780
BFGS: 1 17:32:55 -15.450565 0.880111
BFGS: 2 17:32:56 -15.585599 0.872879
BFGS: 3 17:32:57 -15.719415 0.864633
BFGS: 4 17:32:58 -15.851837 0.855323
BFGS: 5 17:32:59 -15.982683 0.844908
BFGS: 6 17:32:59 -16.111768 0.833341
BFGS: 7 17:33:00 -16.238898 0.820560
BFGS: 8 17:33:01 -16.363874 0.806507
BFGS: 9 17:33:02 -16.486490 0.791119
BFGS: 10 17:33:03 -16.606536 0.774335
BFGS: 11 17:33:04 -16.723796 0.756092
BFGS: 12 17:33:05 -16.838046 0.736315
BFGS: 13 17:33:05 -16.949061 0.714940
BFGS: 14 17:33:06 -17.056606 0.691886
BFGS: 15 17:33:07 -17.160443 0.667097
BFGS: 16 17:33:08 -17.260332 0.640514
BFGS: 17 17:33:08 -17.356025 0.612064
BFGS: 18 17:33:09 -17.447272 0.581669
BFGS: 19 17:33:10 -17.533809 0.549248
BFGS: 20 17:33:10 -17.615370 0.514752
BFGS: 21 17:33:11 -17.691677 0.478099
BFGS: 22 17:33:12 -17.762440 0.439200
BFGS: 23 17:33:12 -17.827354 0.397963
BFGS: 24 17:33:13 -17.886094 0.354292
BFGS: 25 17:33:13 -17.938314 0.308083
BFGS: 26 17:33:14 -17.983640 0.259229
BFGS: 27 17:33:14 -18.021666 0.207616
BFGS: 28 17:33:15 -18.051951 0.153129
BFGS: 29 17:33:15 -18.074007 0.095656
BFGS: 30 17:33:16 -18.087299 0.072230
BFGS: 31 17:33:16 -18.091441 0.053556
BFGS: 32 17:33:17 -18.092277 0.046193
BFGS: 33 17:33:18 -18.094534 0.014433
BFGS: 34 17:33:18 -18.094591 0.014891
BFGS: 35 17:33:19 -18.094686 0.014368
BFGS: 36 17:33:19 -18.094861 0.012361
BFGS: 37 17:33:20 -18.095137 0.013171
BFGS: 38 17:33:20 -18.095359 0.008464
BFGS: 39 17:33:21 -18.095434 0.002373
BFGS: 40 17:33:21 -18.095442 0.000213
BFGS: 41 17:33:22 -18.095443 0.000024
BFGS: 42 17:33:23 -18.095443 0.000001
BFGS: 43 17:33:23 -18.095443 0.000000
BFGS: 44 17:33:24 -18.095443 0.000000
Minimization converged after 44 steps.
Maximum force component: 1.0692183309525192e-10 eV/Angstrom
Maximum stress component: 8.980525162229838e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn']
basis = [[0.05429631 0.05429631 0.05429631]
[0.44570369 0.94570369 0.55429631]
[0.94570369 0.55429631 0.44570369]
[0.55429631 0.44570369 0.94570369]
[0.80429631 0.30429631 0.19570369]
[0.69570369 0.69570369 0.69570369]
[0.30429631 0.19570369 0.80429631]
[0.19570369 0.80429631 0.30429631]
[0.125 0.195212 0.445212 ]
[0.375 0.804788 0.945212 ]
[0.875 0.695212 0.054788 ]
[0.625 0.304788 0.554788 ]
[0.445212 0.125 0.195212 ]
[0.945212 0.375 0.804788 ]
[0.054788 0.875 0.695212 ]
[0.554788 0.625 0.304788 ]
[0.195212 0.445212 0.125 ]
[0.804788 0.945212 0.375 ]
[0.695212 0.054788 0.875 ]
[0.304788 0.554788 0.625 ]]
cellpar = Cell([[6.739148908879892, 2.9550531869988715e-32, -2.7566088504684187e-33], [3.8900538003913764e-33, 6.739148908879892, -7.015785263266349e-18], [3.095670904060301e-33, -7.015785263266349e-18, 6.739148908879892]])
forces = [[ 8.92235556e-11 8.92235556e-11 8.92235556e-11]
[-8.92235556e-11 -8.92235556e-11 8.92235556e-11]
[-8.92235556e-11 8.92235556e-11 -8.92235556e-11]
[ 8.92235556e-11 -8.92235556e-11 -8.92235556e-11]
[ 8.92235556e-11 8.92235556e-11 -8.92235556e-11]
[-8.92235556e-11 -8.92235556e-11 -8.92235556e-11]
[ 8.92235556e-11 -8.92235556e-11 8.92235556e-11]
[-8.92235556e-11 8.92235556e-11 8.92235556e-11]
[-1.10755231e-31 1.06921833e-10 1.06921833e-10]
[-1.26035018e-44 -1.06921833e-10 1.06921833e-10]
[-1.66132847e-31 1.06921833e-10 -1.06921833e-10]
[-1.66132847e-31 -1.06921833e-10 -1.06921833e-10]
[ 1.06921833e-10 -1.11255506e-28 1.06921833e-10]
[ 1.06921833e-10 1.11310884e-28 -1.06921833e-10]
[-1.06921833e-10 -1.11255506e-28 1.06921833e-10]
[-1.06921833e-10 1.11310884e-28 -1.06921833e-10]
[ 1.06921833e-10 1.06921833e-10 -1.11366261e-28]
[-1.06921833e-10 1.06921833e-10 -1.11366261e-28]
[ 1.06921833e-10 -1.06921833e-10 1.11255506e-28]
[-1.06921833e-10 -1.06921833e-10 1.11255506e-28]]
stress = [-8.98052516e-12 -8.98052516e-12 -8.98052516e-12 2.83630881e-29
3.61867092e-34 3.08404577e-52]
energy per atom = -0.9047721371790383
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0