at be in Angstroms or a.u.?
> Thanks
> Elie Moujhes
> University of NottinghamNG7 2RDUK
>
>
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Dear Pari,
from Doc/INPUT_PROJWFC:
"All DOS(E) are in states/eV plotted vs E in eV"
i.e., states/eV/cell; if you want them in states/eV/volume you should
divide by volume/cell.
To be sure, you can try once integrating numerically (histograms would
be enough) the DOS up to the Fermi level to see
Dear Zafar,
see Lab2 from here - on elastic constants from quantum espresso:
http://ocw.mit.edu/courses/materials-science-and-engineering/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/labs/
The homework has a pointer to Mike Mehl's page (and in turn to Mike's
paper,
Elie,
the coordinates should be in 2pi/alat units. You dont have to worry
about ang or a.u, since the scf input will take care of this.
Thanks
Ajit
A shameless plug. The URL is to a preprint, but I'd appreciate the full
reference being used in your papers :-)
@InCollection{mehl94:fpcij,
author = {M. J. Mehl and B. M. Klein and D. A.
Papaconstantopoulos},
title ={First-Principles Calculation of Elastic Properties},
The elastic constants of sapphire are all in the 100-500 GPa range (same
reference as before). A 1 kbar error in your calculation, or even a 10
kbar (the pessimist in me says 100 kbar) is going to be small compared
to DFT errors. In general, trying to get elastic constants accurate to
1 kbar
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