<div dir="ltr">Dear Andrea,<div><br></div><div>>This option is not implemented. You cannot do a finite electric >field<br>>calculation with spin-orbit coupling.<br><br><br>I have done electric field + SOC calculation already as suggested by Professor Gabriele Sclauzero.</div>
<div>Now the question is how to get spin up and spin down bnads?</div><div><br></div><div>Best, Kaloni</div><div><br></div><div><br></div><div><div class="gmail_quote">On Thu, Jul 5, 2012 at 2:54 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im"><br>
On Thu, 2012-07-05 at 14:27 +0300, Thaneshwor Kaloni wrote:<br>
> Dear Professor Cyrille,<br>
><br>
><br>
> Thank you very much for your prompt and kind reply.<br>
> But still I am getting following kind of error with inclusion of<br>
> nspin=4<br>
><br>
><br>
> from iosys : error # 1<br>
> LSDA not available with electric field<br>
<br>
</div>This option is not implemented. You cannot do a finite electric field<br>
calculation with spin-orbit coupling.<br>
<br>
HTH<br>
<br>
Andrea<br>
<div class="im"><br>
<br>
><br>
><br>
><br>
> On Thu, Jul 5, 2012 at 2:18 PM, BARRETEAU Cyrille<br>
> <<a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a>> wrote:<br>
> If you want to use SOC or do non-collinear caculation you<br>
> should take nspin=4<br>
> (If you do not define nspin it will be automatically be set to<br>
> 4)<br>
><br>
> Cyrille<br>
><br>
><br>
> ============================================================<br>
> Cyrille Barreteau phone : <a href="tel:%2B33%20%280%291%2069%2008%2029%2051" value="+33169082951">+33 (0)1 69 08 29 51</a><br>
> CEA Saclay cellphone: <a href="tel:%2B33%20%280%296%2047%2053%2066%2052" value="+33647536652">+33 (0)6 47 53 66 52</a><br>
> IRAMIS, SPCSI, Bat. 462 fax : <a href="tel:%2B33%20%280%291%2069%2008%2084%2046" value="+33169088446">+33 (0)1 69 08 84 46</a><br>
> 91191 Gif sur Yvette Cedex email: <a href="mailto:cyrille.barreteau@cea.fr">cyrille.barreteau@cea.fr</a><br>
> FRANCE<br>
> ~~~~~~~~~~~~~~~~~~~~~~~~<br>
> Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a><br>
> ==============================================================<br>
><br>
</div>> ______________________________________________________________<br>
<div><div class="h5">> De : <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>]<br>
> de la part de Thaneshwor Kaloni [<a href="mailto:tkaloni@gmail.com">tkaloni@gmail.com</a>]<br>
> Date d'envoi : jeudi 5 juillet 2012 12:47<br>
> À : pw_forum<br>
> Objet : [Pw_forum] error with spin polarized calculation with<br>
> SOC<br>
><br>
><br>
><br>
> Dear QE Users,<br>
><br>
><br>
> I would like to perform spin polarized calculations with SOC.<br>
> I am receiving following errors. Could anyone please assist<br>
> me?<br>
><br>
><br>
><br>
><br>
> **************************************<br>
> INPUT<br>
> ***************************************<br>
> &control<br>
> calculation='scf',<br>
> restart_mode='from_scratch',<br>
> prefix='C',<br>
> pseudo_dir = '/home/kalonitp/code/pseudo/',<br>
> outdir='t/',<br>
> tefield = .true.<br>
> dipfield = .true.<br>
> /<br>
> &system<br>
> ibrav = 4, a=3.86, b=3.86,<br>
> c=15,cosac=0.0, cosbc=0.0, cosab=-0.5<br>
> nat=2, ntyp=1, nbnd=10,<br>
> ecutwfc =60,<br>
> occupations='smearing',smearing='gaussian', degauss=0.05,<br>
> lspinorb=.true.<br>
> noncolin=.true.<br>
> nspin=2,<br>
> starting_magnetization=0.7<br>
> london=.true.<br>
> edir = 3<br>
> eamp = 0.001<br>
> emaxpos = 0.5<br>
> eopreg = 0.1<br>
> /<br>
> &ELECTRONS<br>
> mixing_beta=0.7,<br>
> conv_thr = 1.0D-6,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.0855 Si.pbe-rrkj.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>
> Si -0.001668875 -0.003337750 0.007491059<br>
> Si 0.331668875 0.663337750 0.037508941<br>
> K_POINTS {automatic}<br>
> 8 8 1 0 0 0<br>
><br>
><br>
> ******************************************************<br>
> OUTPUT<br>
> *************************************************************<br>
> Program PWSCF v.4.3.1 starts on 5Jul2012 at<br>
> 11:13:34<br>
><br>
><br>
> This program is part of the open-source Quantum ESPRESSO<br>
> suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21<br>
> 395502 (2009);<br>
> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work.<br>
> More details at<br>
><br>
> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
><br>
><br>
> Parallel version (MPI), running on 10 processors<br>
> R & G space division: proc/pool = 10<br>
><br>
><br>
> Current dimensions of program PWSCF are:<br>
> Max number of different atomic species (ntypx) = 10<br>
> Max number of k-points (npk) = 40000<br>
> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
> Waiting for input...<br>
> Presently no symmetry can be used with electric field<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%<br>
> from iosys : error # 1<br>
> noncolin .and. nspin==2 are conflicting flags<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%<br>
><br>
><br>
> stopping ...<br>
><br>
><br>
> Best, Kaloni<br>
> King Abdullah University of Science and Technology<br>
> KSA, Saudi Arabia<br>
><br>
><br>
><br>
><br>
> --<br>
> Best regards, Kaloni<br>
> Web page:<br>
> <a href="http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238" target="_blank">http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238</a><br>
><br>
><br>
><br>
><br>
><br>
><br>
</div></div>> _______________________________________________<br>
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<span class="HOEnZb"><font color="#888888">--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>Best regards, Kaloni<br>Web page:<br><a href="http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238">http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238</a><br>
<br><br><br><br><br>
</div></div>