[Pw_forum] pw.x error reading namelist ions

[Ari P Seitsonen]

Dear Vishal Gupta,

   Isn't it obvious: The namelist '&ions' is indeed not present in your 
input; this is required, even if being empty, when doing "calculation = 
'relax'".

     Greetings from Paris,

        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 Tue, 9 Jun 2015, Vishal Gupta wrote:

> Hi,I am trying to run an input file from QE on High Performance Cluster but it gives the following error :-
> Error in routine  read_namelists (1):
> reading namelist ions
> 
> Input :-
> &CONTROL
>                  calculation = 'relax' ,
>                   pseudo_dir = '/home/vishalgupta/GB' ,
>                       prefix = 'Ni_exc1' ,
>  /
>  &SYSTEM
>                        ibrav = 2,
>                    celldm(1) = 3.52,
>                          nat = 47,
>                         ntyp = 1,
>                      ecutwfc = 20 ,
>  /
>  &ELECTRONS
>                  mixing_beta = 0.7 ,
>              diagonalization = 'cg' ,
>  /
> ATOMIC_SPECIES
>    Ni   58.69340  Ni.pz-hgh.UPF 
> ATOMIC_POSITIONS alat 
>    Ni     14.934095219    4.978031740   10.000000000   
> ... 
> K_POINTS automatic 
>   6 6 6   0 0 0 
> 
> Output :-
> MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD 
> with errorcode 1.
> 
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> Parallel version (MPI), running on    20 processors
>  R & G space division:  proc/nbgrp/npool/nimage =      20
>  Reading input from a.in
> Error in routine  read_namelists (1):
>       reading namelist ions
> 
> THANK YOU
> Vishal Gupta
> B.Tech. 2nd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
> Email :- vishal.gupta at iitrpr.ac.in
> 
> 
>