[Pw_forum] about celldm

[Axel Kohlmeyer]

On Mon, 27 Dec 2004, xywu wrote:

XW> Dear All,

dear xywu,

celldm(1) is obviously the lattice constant in bohr
(10.20 * 0.529 ~= 5.40).

if you have any doubts, please check out the files
INPUT_* in the espresso documentation directory first
(if you still have doubts, read the source code ;-)).

btw: you don't _have_ to specify celldm(..). if you
prefer using the traditional crystallographic constants 
(a,b,c) in angstrom, you can use them alternatively
(this is for example explained in INPUT_PW).

best regards,
	axel kohlmeyer.

XW> 
XW> I have a question about the celldm(i).
XW> For example, in example01 for Si, ibrav=2, celldm(1)=10.20. The lattice
XW> constant for Si is about 5.40A.
XW> I want to know how to get the celldm(1) for Si.
XW> Thank you in advance!
XW> 
XW> xywu
XW> xywu at imr.ac.cn
XW> 
XW> 
XW> _______________________________________________
XW> Pw_forum mailing list
XW> Pw_forum at pwscf.org
XW> http://www.democritos.it/mailman/listinfo/pw_forum
XW> 
XW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.