[Pw_forum] DOS calculations

[Ari P Seitsonen]

Dear Sara Kilany,

   'DelataE' versus 'DeltaE' ?

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sun, 24 May 2015, Sara Osama Kilany wrote:

> Dear all,
> 
> I am trying to run DOS calculations for ceria and I am getting this error
> though I am using &dos as required. I am new to using QE and to DFT
> calcualtions in general so can anyone let me know what's wrong, please.
> 
> The error :
>  
>      Program DOS v.5.1.2 starts on 24May2015 at 12:39:43
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
> 
>      Parallel version (MPI), running on     8 processors
>      R & G space division:  proc/nbgrp/npool/nimage =       8
> *** namelist &inputpp no longer valid: please use &dos instead
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%
>      Error in routine dos (5010):
>      reading dos namelist
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%
> 
>      stopping ...
> 
> ===========================================================================
> ========
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 619 RUNNING AT CELSIUS-M470-2
> =   EXIT CODE: 1
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
> ===========================================================================
> ========
> 
> My input is
> 
> 
>  &dos
>     outdir='/home/dft/Desktop/Test/atom', 
>     prefix='ceria_examp'
>     DelataE=.1,
>     filedos='dout.dos'   
>      /
>    EOF
> 
> I am using the verison: QE 5.1.2
> 
> Thank you in advance,
> Sara Kilany
> 
>