element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
Step Time Energy fmax
BFGS: 0 13:11:47 -14.663181 1.5487
BFGS: 1 13:11:47 -14.715697 0.8349
BFGS: 2 13:11:47 -14.738910 0.0746
BFGS: 3 13:11:47 -14.739115 0.0157
BFGS: 4 13:11:47 -14.739119 0.0157
BFGS: 5 13:11:47 -14.739134 0.0155
BFGS: 6 13:11:47 -14.739167 0.0247
BFGS: 7 13:11:47 -14.739247 0.0441
BFGS: 8 13:11:47 -14.739407 0.0627
BFGS: 9 13:11:47 -14.739657 0.0655
BFGS: 10 13:11:47 -14.739884 0.0397
BFGS: 11 13:11:47 -14.739950 0.0108
BFGS: 12 13:11:47 -14.739954 0.0021
BFGS: 13 13:11:47 -14.739954 0.0002
BFGS: 14 13:11:47 -14.739954 0.0001
BFGS: 15 13:11:47 -14.739954 0.0000
BFGS: 16 13:11:47 -14.739954 0.0000
BFGS: 17 13:11:47 -14.739954 0.0000
Minimization converged after 17 steps.
Maximum force component: 2.3048292924985718e-30 eV/Angstrom
Maximum stress component: 1.6496777206095551e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
[6.66666663e-01 3.33333337e-01 7.86305084e-36]]
cellpar = Cell([[2.5302822151277193, 4.4740979955195676e-18, 1.921222971393539e-36], [-1.2651411075638597, 2.191288677044565, 4.899644369763938e-36], [-1.0180078476836541e-35, -1.498775044430539e-35, 4.240261514681927]])
forces = [[ 1.99604072e-30 -2.30482929e-30 -4.64832463e-66]
[-1.99604072e-30 2.30482929e-30 -1.10033983e-54]]
stress = [-1.64967772e-10 -1.64967772e-10 -5.60152196e-11 4.05628495e-46
-6.83840239e-45 8.24095517e-26]
energy per atom = -7.3699770121164585
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
Step Time Energy fmax
BFGS: 0 13:11:48 -14.623242 1.6500
BFGS: 1 13:11:48 -14.683264 0.8845
BFGS: 2 13:11:48 -14.710347 0.1766
BFGS: 3 13:11:48 -14.711100 0.1730
BFGS: 4 13:11:48 -14.712045 0.1664
BFGS: 5 13:11:48 -14.714559 0.1974
BFGS: 6 13:11:48 -14.719211 0.2994
BFGS: 7 13:11:48 -14.723864 0.3161
BFGS: 8 13:11:48 -14.728433 0.2833
BFGS: 9 13:11:48 -14.732425 0.2234
BFGS: 10 13:11:48 -14.735478 0.1539
BFGS: 11 13:11:48 -14.737536 0.0878
BFGS: 12 13:11:48 -14.738772 0.0331
BFGS: 13 13:11:48 -14.739441 0.0096
BFGS: 14 13:11:48 -14.739772 0.0253
BFGS: 15 13:11:48 -14.739908 0.0244
BFGS: 16 13:11:48 -14.739947 0.0127
BFGS: 17 13:11:48 -14.739953 0.0036
BFGS: 18 13:11:48 -14.739954 0.0008
BFGS: 19 13:11:48 -14.739954 0.0000
BFGS: 20 13:11:48 -14.739954 0.0000
BFGS: 21 13:11:49 -14.739954 0.0000
BFGS: 22 13:11:49 -14.739954 0.0000
BFGS: 23 13:11:49 -14.739954 0.0000
Minimization converged after 23 steps.
Maximum force component: 6.653469062651286e-30 eV/Angstrom
Maximum stress component: 8.999497661305533e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
[6.66666663e-01 3.33333337e-01 2.30229430e-36]]
cellpar = Cell([[2.530282215260957, -6.639777611331046e-18, -1.3633485249678693e-36], [-1.2651411076304786, 2.191288677159956, -2.6100003223361574e-37], [7.010833539068198e-37, -5.9120146094759485e-36, 4.240261528882166]])
forces = [[ 6.65346906e-30 -4.60965859e-30 -1.60193745e-66]
[ 6.65346906e-30 -4.60965859e-30 -1.60193745e-66]]
stress = [ 8.99949766e-11 8.99949766e-11 -7.29619383e-12 1.86160140e-46
2.60870516e-47 1.58887582e-26]
energy per atom = -7.369977012116455
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0