element(s):
['C']
AFLOW prototype label:
A_hP4_194_bc
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4677', '3.3769097']
model name:
MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]]
=========================================
Step Time Energy fmax
BFGS: 0 15:22:07 -15.794506 7.0044
BFGS: 1 15:22:07 -16.453222 6.0016
BFGS: 2 15:22:07 -17.018380 5.0838
BFGS: 3 15:22:07 -17.498238 4.2450
BFGS: 4 15:22:07 -17.900488 3.4792
BFGS: 5 15:22:07 -18.232312 2.7811
BFGS: 6 15:22:07 -18.500436 2.1456
BFGS: 7 15:22:07 -18.711210 1.5685
BFGS: 8 15:22:07 -18.871325 1.0579
BFGS: 9 15:22:07 -18.988129 0.9393
BFGS: 10 15:22:07 -19.068769 0.9165
BFGS: 11 15:22:07 -19.118959 0.8955
BFGS: 12 15:22:07 -19.147701 0.8810
BFGS: 13 15:22:07 -19.171207 0.8731
BFGS: 14 15:22:07 -19.195667 0.8704
BFGS: 15 15:22:07 -19.222315 0.8718
BFGS: 16 15:22:07 -19.251059 0.8766
BFGS: 17 15:22:07 -19.281566 0.8848
BFGS: 18 15:22:07 -19.313494 0.8963
BFGS: 19 15:22:07 -19.346448 0.9112
BFGS: 20 15:22:07 -19.382975 0.9310
BFGS: 21 15:22:07 -19.424643 0.9564
BFGS: 22 15:22:07 -19.472045 0.9881
BFGS: 23 15:22:07 -19.525120 1.0264
BFGS: 24 15:22:07 -19.583555 1.0716
BFGS: 25 15:22:07 -19.647015 1.1241
BFGS: 26 15:22:07 -19.715219 1.1838
BFGS: 27 15:22:07 -19.787956 1.2508
BFGS: 28 15:22:07 -19.865082 1.3249
BFGS: 29 15:22:07 -19.946515 1.4060
BFGS: 30 15:22:07 -20.032228 1.4938
BFGS: 31 15:22:07 -20.122238 1.5882
BFGS: 32 15:22:07 -20.216597 1.6887
BFGS: 33 15:22:07 -20.315384 1.7948
BFGS: 34 15:22:07 -20.418696 1.9059
BFGS: 35 15:22:07 -20.526630 2.0212
BFGS: 36 15:22:07 -20.639257 2.1387
BFGS: 37 15:22:07 -20.756548 2.2545
BFGS: 38 15:22:07 -20.878218 2.3603
BFGS: 39 15:22:07 -21.003580 2.4471
BFGS: 40 15:22:07 -21.131497 2.5047
BFGS: 41 15:22:07 -21.260255 2.5207
BFGS: 42 15:22:07 -21.387355 2.4798
BFGS: 43 15:22:07 -21.510138 2.3633
BFGS: 44 15:22:07 -21.625202 2.1493
BFGS: 45 15:22:07 -21.728025 1.8119
BFGS: 46 15:22:07 -21.812899 1.3213
BFGS: 47 15:22:07 -21.872830 0.6427
BFGS: 48 15:22:07 -21.899314 0.2628
BFGS: 49 15:22:07 -21.905184 0.1549
BFGS: 50 15:22:07 -21.908743 0.0109
BFGS: 51 15:22:07 -21.908754 0.0009
BFGS: 52 15:22:07 -21.908754 0.0000
BFGS: 53 15:22:07 -21.908754 0.0000
BFGS: 54 15:22:07 -21.908754 0.0000
Minimization converged after 54 steps.
Maximum force component: 5.840282318205689e-30 eV/Angstrom
Maximum stress component: 3.61439660540436e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C']
basis = [[4.15106697e-35 0.00000000e+00 2.50000000e-01]
[0.00000000e+00 1.94548907e-36 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[2.7762890198159087, 8.236066890922626e-18, -2.10384560292624e-31], [-1.3881445099079543, 2.404336819408376, -4.20766732023348e-31], [-4.833013793552702e-31, -1.3951864552842189e-30, 3.9379157856382037]])
forces = [[-5.11024703e-30 3.79337464e-30 -4.42567311e-61]
[ 5.84028232e-30 -2.52891643e-30 -1.29436159e-31]
[ 2.19010587e-30 -1.26445821e-30 1.10641514e-61]
[-2.13877526e-30 1.17555100e-30 -9.50824624e-62]]
stress = [-2.54046061e-13 -2.54046061e-13 -3.61439661e-13 2.08294936e-32
-1.20259137e-32 5.44851460e-29]
energy per atom = -5.477188449722664
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0