[Pw_forum] RE : error with spin polarized calculation with SOC
Andrea Dal Corso
dalcorso at sissa.it
Thu Jul 5 14:15:52 CEST 2012
You did an unsupported calculation by removing the error message.
The tefield case might work, while the lefield case is not implemented.
Please check the postprocessing tool bands.x to get the expectation
value of the spin for each band. This will tell you approximately which
bands have mainly spin up and which have mainly spin-down, but note that
with spin orbit, bands are not eigenstates of the spin.
HTH
Andrea
On Thu, 2012-07-05 at 14:59 +0300, Thaneshwor Kaloni wrote:
> 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
>
>
>
>
>
>
--
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
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