[Pw_forum] problem with the pdos calculation

[Mehrnoosh Hazrati]

set the ngauss = -1 , and try again.

On Tue, May 31, 2011 at 6:54 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote:

>  Dear Q.E users
> I want to do pdos calculation of graphene with one hydrogen absorbed on it
> . And the calculation run for a short time before it stopped,with the error
> massage as follows:
> Program PROJWFC v.4.2.1 starts on 30May2011 at 20:21:10
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please acknowledge
>
> Gaussian broadening (read from input): ngauss,degauss= 0 0.010000
>
>
> Calling projwave ....
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> from davcio : error # 10
> error while reading from file
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> stopping ...
> "pdos.out" 25L, 1009C 1,0-1 全部
> And I have done the scf and nscf calculation before the pdos calculation
> .My input information for pdos as follow:
> &inputpp
> prefix = 'graphene' ,
> outdir = './tmp' ,
> ngauss = 0 ,
> degauss =0.005
> Emax = 2.0 ,
> Emin = -3.0 ,
> lsym = .true. ,
> filpdos = 'graphene.pdos' ,
> filproj = 'graphene.proj' ,
> /
> What can be the reasons? Any advice will be greatly appreciated .
>
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>


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**** Mehrnoosh Kh. Hazrati ****
**** Master Student of Computational Physical Chemistry,KNTU,Tehran ****
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