element(s):
['Ca']
AFLOW prototype label:
A_tI8_140_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4277', '0.87422755', '0.169563']
model name:
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca']
representative atom coordinates = [[0.169563 0.669563 0. ]]
spacegroup = 140
cell = [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]]
=========================================
Step Time Energy fmax
BFGS: 0 17:33:24 -8.263781 1.173154
BFGS: 1 17:33:24 -8.314672 1.174462
BFGS: 2 17:33:24 -8.466543 1.177562
BFGS: 3 17:33:24 -8.618353 1.179393
BFGS: 4 17:33:24 -8.769881 1.179858
BFGS: 5 17:33:24 -8.920893 1.178861
BFGS: 6 17:33:24 -9.071137 1.176294
BFGS: 7 17:33:25 -9.220349 1.172045
BFGS: 8 17:33:25 -9.368251 1.165995
BFGS: 9 17:33:25 -9.514549 1.158017
BFGS: 10 17:33:25 -9.658936 1.147977
BFGS: 11 17:33:25 -9.801088 1.135731
BFGS: 12 17:33:25 -9.940668 1.121128
BFGS: 13 17:33:25 -10.077326 1.104006
BFGS: 14 17:33:25 -10.210697 1.084195
BFGS: 15 17:33:25 -10.340402 1.061514
BFGS: 16 17:33:25 -10.466051 1.035774
BFGS: 17 17:33:25 -10.587242 1.006775
BFGS: 18 17:33:25 -10.703560 0.974304
BFGS: 19 17:33:25 -10.814583 0.938141
BFGS: 20 17:33:25 -10.919879 0.898056
BFGS: 21 17:33:25 -11.019010 0.853807
BFGS: 22 17:33:25 -11.111534 0.805145
BFGS: 23 17:33:25 -11.197008 0.751808
BFGS: 24 17:33:25 -11.274991 0.693522
BFGS: 25 17:33:25 -11.345049 0.630004
BFGS: 26 17:33:25 -11.406766 0.560967
BFGS: 27 17:33:25 -11.459753 0.486121
BFGS: 28 17:33:25 -11.503666 0.405174
BFGS: 29 17:33:25 -11.538249 0.317832
BFGS: 30 17:33:25 -11.563409 0.223799
BFGS: 31 17:33:25 -11.579429 0.161904
BFGS: 32 17:33:25 -11.587830 0.163168
BFGS: 33 17:33:25 -11.592395 0.153435
BFGS: 34 17:33:25 -11.612638 0.116712
BFGS: 35 17:33:25 -11.621942 0.112904
BFGS: 36 17:33:25 -11.625050 0.067699
BFGS: 37 17:33:25 -11.625250 0.051703
BFGS: 38 17:33:25 -11.625355 0.044170
BFGS: 39 17:33:25 -11.625694 0.040947
BFGS: 40 17:33:25 -11.626313 0.043127
BFGS: 41 17:33:25 -11.627303 0.035798
BFGS: 42 17:33:25 -11.628075 0.023033
BFGS: 43 17:33:25 -11.628339 0.010275
BFGS: 44 17:33:25 -11.628373 0.001284
BFGS: 45 17:33:25 -11.628374 0.000067
BFGS: 46 17:33:25 -11.628374 0.000003
BFGS: 47 17:33:25 -11.628374 0.000000
BFGS: 48 17:33:25 -11.628374 0.000000
Minimization converged after 48 steps.
Maximum force component: 8.23316640683926e-09 eV/Angstrom
Maximum stress component: 9.175122813320832e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']
basis = [[1.65303331e-01 6.65303331e-01 1.17263783e-33]
[8.34696669e-01 3.34696669e-01 0.00000000e+00]
[3.34696669e-01 1.65303331e-01 0.00000000e+00]
[6.65303331e-01 8.34696669e-01 0.00000000e+00]
[8.34696669e-01 6.65303331e-01 5.00000000e-01]
[1.65303331e-01 3.34696669e-01 5.00000000e-01]
[6.65303331e-01 1.65303331e-01 5.00000000e-01]
[3.34696669e-01 8.34696669e-01 5.00000000e-01]]
cellpar = Cell([[6.1694596984332986, -5.724264270292426e-37, 2.4745677090699343e-32], [1.0792773553033338e-36, 6.169459698433298, 7.80537290796489e-17], [2.7595267988162527e-32, 6.662596786826372e-17, 5.255651563378283]])
forces = [[ 8.23316641e-09 8.23316641e-09 1.04162981e-25]
[-8.23316641e-09 -8.23316641e-09 -1.04162977e-25]
[-8.23316641e-09 8.23316641e-09 1.04162981e-25]
[ 8.23316641e-09 -8.23316641e-09 -1.04162985e-25]
[-8.23316641e-09 8.23316641e-09 1.04162977e-25]
[ 8.23316641e-09 -8.23316641e-09 -1.04162981e-25]
[ 8.23316641e-09 8.23316641e-09 1.04162985e-25]
[-8.23316641e-09 -8.23316641e-09 -1.04162981e-25]]
stress = [4.69896725e-11 4.69896725e-11 9.17512281e-11 1.66168266e-26
1.02882468e-43 1.10008864e-59]
energy per atom = -1.4535467754401832
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0