[Pw_forum] Fw: Query during Fermi surface calculation
stefano de gironcoli
degironc at sissa.it
Tue Dec 1 13:55:40 CET 2015
I think Layla is right,
the atomic label used in the code is defined character*3...
all your atoms and species are called "ato", and don't ask me what the
code does with the rest...
stefano
On 01/12/2015 13:46, Layla Martin-Samos wrote:
> Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES
> and ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively.
>
> cheers
>
> Layla
>
> 2015-12-01 10:46 GMT+01:00 Giovanni Cantele
> <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>>:
>
> 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
> <mailto:nirav_physics85 at yahoo.com>> 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
> <mailto:nirav_physics85 at yahoo.com>>
> > To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> > 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
> <http://Sysname.fs_sp.in> as below:
> >
> > mpirun -np 4 pw.x -in sysname.fs_sp.in
> <http://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 <mailto:Pw_forum at pwscf.org>
> > 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
> <mailto:giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910 <tel:%2B39%20081%20676910>
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
> <http://people.na.infn.it/%7Ecantele>
>
>
>
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