[Pw_forum] question on matdyn.x

[Eyvaz Isaev]

Hi,

The problem is connected to your mistake in the input
file.
For electronic DOS calculations you use DeltaE, but
for phonon DOS calcuations one shoud use ndos=NNNN
instead of DeltaE.
So, it is not affected by nk1,nk2,nk3 set, of course.

Bests,
Eyvaz.

--- Guoying Gao <gaoguoying at gmail.com> wrote:

> Dear everyone,
>      When I do the calculation of phonon density of
> states using the
> quantum-espresso-3.2 code, it gives the following
> errors:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     PGFIO-F-239/namelist read/unit=5/entity name is
> not member of group.
>    File name = stdin     formatted, sequential
> access   record = 8
>    In source file matdyn.F90, at line number 195
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> The input parameters for DOS are listed as follows:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> &input
>     asr='simple',
>     dos=.true.,
>     amass(1)=1.00794,
>     amass(2)=72.61,
>     flfrc='ab.fc',
>     nk1=2,nk2=2,nk3=2,
>     deltaE=1.0,
>     fldos='ab.dos'
>  /
> EOF
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Before we calculate DOS we have got the ab.fc file.
> We have tried
> different nk1,nk2,nk3, but the errors
> still happen. Does anyone know the reason for this?
> Any suggestions
> will be apprecialted.
> Thanks in advance.
> Guoying
> National Lab of Superhard Materials, JiLin
> University, P.R.China
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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