[Pw_forum] Fwd: bands calculation in QE

[Paolo Giannozzi]

On Thu, Feb 4, 2016 at 1:32 PM, Manjusha Chugh <chughmanjusha at gmail.com>
wrote:

I want to calculate the band structure of a semiconductor, only in the
> vicinity of the Fermi Level. Basically, I want to reduce the value of the
> parameter 'nbnd'. I am interested to see the bands near the Fermi Energy,
> not the complete band structure. Is there a way to do the same in QE?
>

no

Secondly, 'bands' calculation in QE generates a huge amount of data. (Yes,
> I also have a fairly large system, but still the data stored in 'outdir' is
> large.) Is there a way to reduce the storage need of data for 'bands' and
> then bands.x calculations?
>

You may use disk_io = 'none' if you do not not need to store wavefunctions
for later usage

Paolo


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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