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
