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 / [email protected] / 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 :- [email protected]
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