[Pw_forum] Query during Fermi surface calculation

[Goranka Bilalbegovic]

On Tuesday, 1 December 2015, Giovanni Cantele <giovanni.cantele at spin.cnr.it>
wrote:

> If your output file(s) do not show any error message, it looks like an
> error (to much memory used? wall clock limit exceeded in the case you use a
> queuing program? …) coming from the operating system, not from QE.
>
> Usually, when you just find the output cut at some point with no apparent
> reason, it is not du to QE failure. Difficult to say more without further
> information.
>
> On which computer are you doing the calculation?
>
> Giovanni
>
> > On 01 Dec 2015, at 10:10, nirav msc <nirav_physics85 at yahoo.com
> <javascript:;>> wrote:
> >
> > Hello everyone,
> >
> > Kindly reply your suggestions or any help for the said problem.
> >
> > Your help will be highly appreciated.
> >
> >
> > Thanking you,
> > Nirav Pandya,
> >
> > Ph.D. Student
> >
> > India
> > ----- Forwarded Message -----
> > From: nirav msc <nirav_physics85 at yahoo.com <javascript:;>>
> > To: PWSCF Forum <pw_forum at pwscf.org <javascript:;>>
> > Sent: Wednesday, 25 November 2015 5:59 PM
> > Subject: Query during Fermi surface calculation
> >
> > Dear QE users and Developers,
> >
> > I am trying to calculate the fermi surface for my system by following
> the steps mentioned in example 8. I am using esspresso 5.0.2.
> >
> > First I have done scf calculation, then generates the k-points by
> kvecs_FS.x for preparing input file for nscf calculation and then run the
> nscf calculation by preparing Sysname.fs_sp.in as below:
> >
> > mpirun -np 4 pw.x -in sysname.fs_sp.in> sysname.fs_sp.out
> >
> > run is going to complete after approximately 20-24 hours.
> >
> > I am not getting any error but output file sysname.fs_sp.out does not
> provide band calculation for all the k-points and it stops. it does not
> provide any band energies and occupation number. last part of the output
> file is given below.
> >
> > Starting wfc are   24 randomized atomic wfcs
> >
> >      total cpu time spent up to now is        7.1 secs
> >
> >      per-process dynamical memory:    40.0 Mb
> >
> >      Band Structure Calculation
> >      Davidson diagonalization with overlap
> >
> >      Computing kpt #:     1
> >      total cpu time spent up to now is        8.3 secs
> >
> >      Computing kpt #:     2
> >      total cpu time spent up to now is        9.9 secs
> >
> >      Computing kpt #:     3
> >
> > For your reference input file is given below:
> >
> > &control
> >     calculation='nscf'
> >     restart_mode='from_scratch',
> >     tstress = .true.
> >     tprnfor = .true.
> >     verbosity= 'high'
> >     prefix='Sys_name',
> >     wf_collect=.true.,
> >     pseudo_dir = '/usr/share/espresso/pseudo/',
> >     outdir='/tmp/'
> >  /
> >  &system
> >     ibrav= 2, celldm(1)= 10.5615, nat=4,ntyp=2,
> >     ecutwfc =80, ecutrho= 800, nbnd=29
> >     occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01
> >     nspin=2,
> >     starting_magnetization(1)=0.3, starting_magnetization(2)=0.1
> >  /
> >  &electrons
> >     conv_thr =  1.0d-5
> >     mixing_beta = 0.1
> >  /
> > ATOMIC_SPECIES
> >  atom 1  55.845  Fe.pbe-nd-rrkjus.UPF
> >  atom 2  58.6934 Ni.pbe-nd-rrkjus.UPF
> > ATOMIC_POSITIONS
> > atom 1 0.00 0.00 0.00
> > atom 1 0.25 0.25 0.25
> > atom 1 0.50 0.50 0.50
> > atom 2 0.75 0.75 0.75
> >
> > K_POINTS
> > 4913
> >
> > kindly provide your suggestions or corrections for the same. Your help
> will be highly appreciated.
> >
> > Thanking you,
> > Nirav Pandya,
> >
> > Ph.D. Student
> >
> > India
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <javascript:;>
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <javascript:;>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
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-- 
Goranka Bilalbegovic
Department of Physics, Faculty of Science,
University of Zagreb, Croatia
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