[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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