[Pw_forum] problem calculating pdos (projwfc.x)

[B S Bhushan]

I have enough memory on the disk... and used same pool of processors as
used for pw.x.
Yet, I am not getting why the error is appearing ??


On Tue, Jan 9, 2018 at 4:01 PM, B S Bhushan <ecebhushan at gmail.com> wrote:

> Dear experts,
>
> I am trying to calculate the DOS and PDOS of transition metal adsorbed
> graphene supercell.
>
> DOS has been computed successfully, however I am getting problem with PDOS
> (projwfc.x). The error is shown below,
>
> ------------------------------------------------------------
> ---------------------------------------------------
>      Calling pprojwave ....
>
>   Problem Sizes
>   natomwfc =          188
>   nbnd     =          120
>   nkstot   =          365
>   npwx     =          774
>   nkb      =          400
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (10):
>      error while reading from file "/home/external/iiitm/santhib/
> g_fe_pd_11/./g_fe_pd_11.wfc46"
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
> ------------------------------------------------------------
> ----------------------------------------------------
>
> Attached are the input script of vc-relax and nscf,  and the output error
> file.
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180110/29cf438c/attachment.html>