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output_BN_monolayer.log
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/\/\ ___ ___| |__ /__\ | __ _ ___| |_(_) ___
/ \ / _ \/ __| '_ \ /_\ | |/ _` / __| __| |/ __|
/ /\/\ \ __/ (__| | | //__ | | (_| \__ \ |_| | (__
\/ \/\___|\___|_| |_\__/ |_|\__,_|___/\__|_|\___|
Version: 12.2019
-----------------------------
List of arguments entered:
Input file name: OUTCAR-BN_mono
Crystal type: None
Dimensions: 2D
-----------------------------
Lattice parameters (in Angs.): a = 2.51243 b = 2.51243 c = 15.00000
Atomic numbers
[5 7]
Mass of atoms (in g/mol units):
[ 10.811 14.001]
Number of atoms: 2
Total mass (in g/mol): 24.8120
Volume of the cell (in Ang^3 units): 82.0000
Density (in kg/m^3 units ): 502.45481
Printing Cij matrix as read from OUTCAR
1936.206 433.5344 1.1581 0.0181 -0.0069 0.0018
433.5344 1936.5926 1.3905 0.0157 -0.0093 0.0021
1.1581 1.3905 2.7942 0.0268 0.0498 -0.0513
0.0181 0.0157 0.0268 750.76 -0.0289 0.0009
-0.0069 -0.0093 0.0498 -0.0289 0.88 0.0006
0.0018 0.0021 -0.0513 0.0009 0.0006 1.065
printing CNEW: Modified matrix in correct order (in GPa units)...
For example- to generate input for the ELATE code [https://github.com/fxcoudert/elate]
193.6206 43.35344 0.11581 -0.00069 0.00018 0.00181
43.35344 193.65926 0.13905 -0.00093 0.00021 0.00157
0.11581 0.13905 0.27942 0.00498 -0.00513 0.00268
-0.00069 -0.00093 0.00498 0.088 6e-05 -0.00289
0.00018 0.00021 -0.00513 6e-05 0.1065 9e-05
0.00181 0.00157 0.00268 -0.00289 9e-05 75.076
Checking if the modified matrix CNEW is symmetric: i.e. Cij = Cji: True
Elastic tensor for two-dimensional system in N/m units
290.4309 65.03016 0.173715 -0.001035 0.00027 0.002715
65.03016 290.48889 0.208575 -0.001395 0.000315 0.002355
0.173715 0.208575 0.41913 0.00747 -0.007695 0.00402
-0.001035 -0.001395 0.00747 0.132 9e-05 -0.004335
0.00027 0.000315 -0.007695 9e-05 0.15975 0.000135
0.002715 0.002355 0.00402 -0.004335 0.000135 112.614
Elastic properties in two-dimensions
[Useful refs. Andrew et al.; Phys. Rev. B 85, 125428 (2012), Peng et al., Acta Mechanica 223 (2012), 2591-2596; Comput. Mater. Sci. 68, 320 (2013); Mech. Mater. 64, 135 (2013) ]
-------------------------------------------------------
2D layer modulus (N/m) : 177.745
2D Young's modulus Y[10] (N/m) : 275.873
2D Young's modulus Y[01] (N/m) : 275.928
2D Shear modulus G (N/m) : 112.614
2D Poisson ratio v[10] : 0.224
2D Poisson ratio v[01] : 0.224
-------------------------------------------------------
Note: The elastic stabilty test for 2D systems is not yet implemented.
WARNING: The conversion of elastic constants from GPa to N/m units was done
by multiplying the Cij matrix elements by the thickness of the simulation cell,
i.e. by the out-of-plane 'c' lattice parameters. Of course, this assumes that
vacuum is along the c-axis and this is a good approximation only for atomically
thin monolayers. One needs to account for the thickness of the 2D system, if
the system is considerably thick.
I HOPE YOU UNDERSTAND WHAT YOU ARE DOING HERE.
Thanks! See you later.