[Pw_forum] Query during VC-relax calculation

[Paolo Giannozzi]

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

Paolo


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.
>
> &control
>     calculation = 'vc-relax'
>     restart_mode = 'from_scratch' ,
>     prefix='FeNi',
>     outdir='/tmp/' ,
>     pseudo_dir = '/usr/share/espresso/pseudo/',
>     disk_io = 'default' ,
>     verbosity = 'default' ,
>     nstep=300
>     etot_conv_thr=1.0E-5
>     forc_conv_thr=1.0D-4
>     iprint = 10
>     tstress = .true. ,
>     tprnfor = .true. ,
>     max_seconds=120000
>     dt=20
>  /
>  &system
>    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
>     lda_plus_u=.false.
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.1
>     conv_thr =  1.0d-5
>     electron_maxstep=200
>  /
> &ions
> /
> &cell
> cell_dynamics='damp-w'
> press=0
> wmass=0.0070
> /
> CELL_PARAMETERS Hexagonal
> 13.000 0.0000 0.0000
> 0.0000 13.000 0.0000
> 0.0000 0.0000 18.382
>
> ATOMIC_SPECIES
> 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
>
>
> Thanks
>
>
>
> Nirav Pandya,
>
> Ph.D. student
>
> India
>
>
>
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>



-- 
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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