[Pw_forum] Query during VC-relax calculation
p.giannozzi at gmail.com
Fri Nov 6 17:33:16 CET 2015
You did not get any error "that was visible to you". In parallel execution,
the worst errors are those you do not see. There can be many reasons why a
parallel code hangs. First of all, try a newer version of QE
On Fri, Nov 6, 2015 at 3:37 PM, nirav msc <nirav_physics85 at yahoo.com> wrote:
> Dear QE users and Developers,
> I am finding the problem during the vc-relax calculation of my material.
> vc-relax calculation is going to hang after generating total energy for few
> number of iterations and then after no further progress is observed in
> output file of the calculation; while the output of "top" command shows the
> running of all the 4 processors (means no termination of the given job).
> I did not get any error during the given job. I am using 5.0.2 version
> of espresso and I am running my calculation by using below command
> mpirun -np 4 pw.x -in FeNi.vcr.in> FeNi.vcr.out
> Anyone kindly suggest the solution or suggestions for the same? Your help
> will be highly appreciated.
> For your reference input file is given below.
> calculation = 'vc-relax'
> restart_mode = 'from_scratch' ,
> outdir='/tmp/' ,
> pseudo_dir = '/usr/share/espresso/pseudo/',
> disk_io = 'default' ,
> verbosity = 'default' ,
> iprint = 10
> tstress = .true. ,
> tprnfor = .true. ,
> ibrav=0, nat=2, ntyp= 2,
> ecutwfc= 50, ecutrho=500
> occupations='smearing', smearing='m-v', degauss=0.01,
> nspin =2
> starting_magnetization(1)=0.1, starting_magnetization(2)=0.1
> mixing_mode = 'plain'
> mixing_beta = 0.1
> conv_thr = 1.0d-5
> CELL_PARAMETERS Hexagonal
> 13.000 0.0000 0.0000
> 0.0000 13.000 0.0000
> 0.0000 0.0000 18.382
> Fe 1 Fe.pbe-nd-rrkjus.UPF
> Ni 1 Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS alat
> Fe 0.0 0.0 0.0
> Ni 0.5 0.5 0.5
> K_POINTS automatic
> 4 4 4 1 1 1
> Nirav Pandya,
> Ph.D. student
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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