Please, have a look to the documentation: QE/Doc/INPUT_PW.txt, you will certainly find it. (lspinorb = .true) Good luck
2012/3/17 ramzi alaya <ramzialaya at hotmail.fr> > Dear all,****** > > How can the spin?orbit coupling take into account in calculations? do > exist any parameter in input file.**** > > This is the input file for the "scf" calculation**** > > &control**** > > ** ** > > ** ** > > calculation = 'scf'**** > > restart_mode = 'from_scratch'**** > > tstress = .true., **** > > tprnfor = .true.,**** > > prefix='810-28',**** > > pseudo_dir='./',**** > > outdir='./',**** > > /**** > > &system**** > > ** ** > > ** ** > > ibrav= 2, celldm(1) =11.850000**** > > nat= 2, ntyp= 2,**** > > ecutwfc =100.0, ecutrho=400.0,**** > > ** ** > > /**** > > &electrons**** > > ** ** > > ** ** > > diagonalization='david'**** > > mixing_beta = 0.7**** > > conv_thr = 1.0d-7**** > > /**** > > ATOMIC_SPECIES**** > > ** ** > > al 26.9815 al_pz.upf**** > > bi 208.980 bi_pz.upf**** > > ** ** > > ** ** > > ATOMIC_POSITIONS **** > > ** ** > > al 0.00000 0.00000 0.00000**** > > bi 0.25000 0.25000 0.25000**** > > ** ** > > K_POINTS automatic**** > > 8 8 8 0 0 0**** > > ** ** > > This is the input file for the "nscf" calculation**** > > &control**** > > ** ** > > ** ** > > calculation = 'nscf'**** > > restart_mode = 'from_scratch'**** > > tstress = .true., **** > > tprnfor = .true.,**** > > prefix='810-28',**** > > pseudo_dir='./',**** > > outdir='./',**** > > /**** > > &system**** > > ** ** > > ** ** > > ibrav= 2, celldm(1) =11.850000**** > > nat= 2, ntyp= 2, nbnd = 8, **** > > ecutwfc =100.0, ecutrho=400.0,**** > > ** ** > > /**** > > &electrons**** > > ** ** > > ** ** > > diagonalization='david'**** > > mixing_beta = 0.7**** > > conv_thr = 1.0d-7**** > > /**** > > ATOMIC_SPECIES**** > > ** ** > > al 26.9815 al_pz.upf**** > > bi 208.980 bi_pz.upf > > ** ** > > ** ** > > ATOMIC_POSITIONS > > ** ** > > al 0.00000 0.00000 0.00000 > > bi 0.25000 0.25000 0.25000 > > ** ** > > K_POINTS > > 21 > > 0.0000 0.5000 1.0000 > > 0.1000 0.5000 0.9000 > > 0.2000 0.5000 0.8000 > > 0.3000 0.5000 0.7000 > > 0.4000 0.5000 0.6000 > > 0.5000 0.5000 0.5000 > > 0.4000 0.4000 0.4000 > > 0.3000 0.3000 0.3000 > > 0.2000 0.2000 0.2000 > > 0.1000 0.1000 0.1000 > > 0.0000 0.0000 0.0000 > > 0.0000 0.0000 0.1000 > > 0.0000 0.0000 0.2000 > > 0.0000 0.0000 0.3000 > > 0.0000 0.0000 0.4000 > > 0.0000 0.0000 0.5000 > > 0.0000 0.0000 0.6000 > > 0.0000 0.0000 0.7000 > > 0.0000 0.0000 0.8000 > > 0.0000 0.0000 0.9000 > > 0.0000 0.0000 1.0000 > > ** ** > > *********************************************************** > Ramzi Alaya**** > > E-mail : ramzialaya at hotmail.fr > Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie > Unit? de Recherche sur les H?t?ro-Epitaxies et Applications**** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ============================================== Abdesalem HOUARI ------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: abdeslam.houari at univ-bejaia.dz<http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari at univ-bejaia.dz>& habdeslam at gmail.com<http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam at yahoo.fr> https://sites.google.com/site/houariabdeslam/homepage =============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120318/989a70f6/attachment.htm
