[Pw_forum] pw.x error reading namelist ions

[ashkan shekaari]

Dear visual
Import the part &ions in your input file as below:
&ions
/

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
On Jun 9, 2015 9:26 PM, "Ari P Seitsonen" <Ari.P.Seitsonen at iki.fi> wrote:

>
> 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
>>
>>
>>
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