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.seitso...@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.seitso...@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.gu...@iitrpr.ac.in >> >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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