[Pw_forum] RE : error with spin polarized calculation with SOC
Thaneshwor Kaloni
tkaloni at gmail.com
Thu Jul 5 13:59:55 CEST 2012
Dear Andrea,
>This option is not implemented. You cannot do a finite electric >field
>calculation with spin-orbit coupling.
I have done electric field + SOC calculation already as suggested by
Professor Gabriele Sclauzero.
Now the question is how to get spin up and spin down bnads?
Best, Kaloni
On Thu, Jul 5, 2012 at 2:54 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:
>
> On Thu, 2012-07-05 at 14:27 +0300, Thaneshwor Kaloni wrote:
> > Dear Professor Cyrille,
> >
> >
> > Thank you very much for your prompt and kind reply.
> > But still I am getting following kind of error with inclusion of
> > nspin=4
> >
> >
> > from iosys : error # 1
> > LSDA not available with electric field
>
> This option is not implemented. You cannot do a finite electric field
> calculation with spin-orbit coupling.
>
> HTH
>
> Andrea
>
>
> >
> >
> >
> > On Thu, Jul 5, 2012 at 2:18 PM, BARRETEAU Cyrille
> > <cyrille.barreteau at cea.fr> wrote:
> > If you want to use SOC or do non-collinear caculation you
> > should take nspin=4
> > (If you do not define nspin it will be automatically be set to
> > 4)
> >
> > Cyrille
> >
> >
> > ============================================================
> > Cyrille Barreteau phone : +33
> (0)1 69 08 29 51
> > CEA Saclay cellphone: +33
> (0)6 47 53 66 52
> > IRAMIS, SPCSI, Bat. 462 fax : +33
> (0)1 69 08 84 46
> > 91191 Gif sur Yvette Cedex email:
> cyrille.barreteau at cea.fr
> > FRANCE
> > ~~~~~~~~~~~~~~~~~~~~~~~~
> > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> > ==============================================================
> >
> > ______________________________________________________________
> > De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org]
> > de la part de Thaneshwor Kaloni [tkaloni at gmail.com]
> > Date d'envoi : jeudi 5 juillet 2012 12:47
> > À : pw_forum
> > Objet : [Pw_forum] error with spin polarized calculation with
> > SOC
> >
> >
> >
> > Dear QE Users,
> >
> >
> > I would like to perform spin polarized calculations with SOC.
> > I am receiving following errors. Could anyone please assist
> > me?
> >
> >
> >
> >
> > **************************************
> > INPUT
> > ***************************************
> > &control
> > calculation='scf',
> > restart_mode='from_scratch',
> > prefix='C',
> > pseudo_dir = '/home/kalonitp/code/pseudo/',
> > outdir='t/',
> > tefield = .true.
> > dipfield = .true.
> > /
> > &system
> > ibrav = 4, a=3.86, b=3.86,
> > c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
> > nat=2, ntyp=1, nbnd=10,
> > ecutwfc =60,
> > occupations='smearing',smearing='gaussian', degauss=0.05,
> > lspinorb=.true.
> > noncolin=.true.
> > nspin=2,
> > starting_magnetization=0.7
> > london=.true.
> > edir = 3
> > eamp = 0.001
> > emaxpos = 0.5
> > eopreg = 0.1
> > /
> > &ELECTRONS
> > mixing_beta=0.7,
> > conv_thr = 1.0D-6,
> > /
> > ATOMIC_SPECIES
> > Si 28.0855 Si.pbe-rrkj.UPF
> > ATOMIC_POSITIONS (crystal)
> > Si -0.001668875 -0.003337750 0.007491059
> > Si 0.331668875 0.663337750 0.037508941
> > K_POINTS {automatic}
> > 8 8 1 0 0 0
> >
> >
> > ******************************************************
> > OUTPUT
> > *************************************************************
> > Program PWSCF v.4.3.1 starts on 5Jul2012 at
> > 11:13:34
> >
> >
> > This program is part of the open-source Quantum ESPRESSO
> > suite
> > for quantum simulation of materials; please cite
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21
> > 395502 (2009);
> > URL http://www.quantum-espresso.org",
> > in publications or presentations arising from this work.
> > More details at
> >
> >
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
> >
> >
> > Parallel version (MPI), running on 10 processors
> > R & G space division: proc/pool = 10
> >
> >
> > Current dimensions of program PWSCF are:
> > Max number of different atomic species (ntypx) = 10
> > Max number of k-points (npk) = 40000
> > Max angular momentum in pseudopotentials (lmaxx) = 3
> > Waiting for input...
> > Presently no symmetry can be used with electric field
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%%%%%%%%%
> > from iosys : error # 1
> > noncolin .and. nspin==2 are conflicting flags
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%%%%%%%%%
> >
> >
> > stopping ...
> >
> >
> > Best, Kaloni
> > King Abdullah University of Science and Technology
> > KSA, Saudi Arabia
> >
> >
> >
> >
> > --
> > Best regards, Kaloni
> > Web page:
> > http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
>
--
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
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