[Pw_forum] Fwd: bands calculation in QE

[Manjusha Chugh]

Thank you Prof. Paolo


Manjusha


On Thu, Feb 4, 2016 at 12:04 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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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