[Pw_forum] for q2r.x errors

ma Yanming yanming_ma at hotmail.com
Fri Aug 29 01:23:33 CEST 2003


Dear Paolo

>PWscf just checks that the input makes sense. In the forthcoming
>new version, 

I am just wondering when the new version will come out.

>there is an auxiliary code to calculate distances
>and angles between atom. This is what I use to verify my input
>data.

That will be great if we can test what we input.
One thing I am interested in is the very useful software "Xcrysden". 
Xcrysden can monitor the input structure for WIEN2K and CRYSTAL. It seems 
that Xcrysden also tried to connect with PWSCF. I tried to use this 
function, but the connection is not good. The needed input sturcture file 
is the structure file for old version . It will be great if Xcryden can 
visualize the pwscf structure and provide K path for bandstructure as it 
does for WIEN2k.

Yanming ma

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