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 > > ? : 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 -------------- next part -------------- An HTML attachment was scrubbed... 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