Hello Claudia:
It works. Thanks a lot!
Best regards,
Lun Yue
Original-Nachricht
> Datum: Sun, 20 Feb 2011 18:33:00 -0600
> Von: Claudia Loyola
> An: PWSCF Forum
> Betreff: Re: [Pw_forum] Strange band structure diagram
> Hi,
>
> if your question is fo
Dear pwscf users,
I did some calculations about bulk TiO2 rutile and got a really strange band
structure diagram:
http://img840.imageshack.us/i/rutilebands.png/
I checked the input files but could not find the problem, please help me in
figuring out it.
Best regards,
Lun Yue
My input files:
Hi,
if your question is for the overlap between the bands, in the input file for
band.x executable, add this line:
no_overlap=.true.,
regards,
Claudia Loyola
On Sun, Feb 20, 2011 at 5:45 PM, Lun Yue wrote:
> Dear pwscf users,
>
> I did some calculations about bulk TiO2 rutile and got a real
