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
<[email protected] <mailto:[email protected]>>:
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 <[email protected]
<mailto:[email protected]>> 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 <[email protected]
<mailto:[email protected]>>
> To: PWSCF Forum <[email protected] <mailto:[email protected]>>
> 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
> [email protected] <mailto:[email protected]>
> 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: [email protected]
<mailto:[email protected]>
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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