<div dir="ltr">Dear Professor Cyrille,<div><br></div><div>Thank you very much for your prompt and kind reply.</div><div>But still I am getting following kind of error with inclusion of nspin=4 <div><br></div><div><div> from iosys : error # 1</div>
<div> LSDA not available with electric field</div><div><br></div><br><div class="gmail_quote">On Thu, Jul 5, 2012 at 2:18 PM, BARRETEAU Cyrille <span dir="ltr"><<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>></span> wrote:<br>
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If you want to use SOC or do non-collinear caculation you should take nspin=4 <br>
(If you do not define nspin it will be automatically be set to 4)<br>
<br>
Cyrille<br>
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<pre style="margin-top:14pt;margin-bottom:14pt;font-family:Times New Roman">============================================================
Cyrille Barreteau phone : <a href="tel:%2B33%20%280%291%2069%2008%2029%2051" value="+33169082951" target="_blank">+33 (0)1 69 08 29 51</a>
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<div style="direction:ltr"><font color="#000000" face="Tahoma"><b>De :</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] de la part de Thaneshwor Kaloni [<a href="mailto:tkaloni@gmail.com" target="_blank">tkaloni@gmail.com</a>]<br>
<b>Date d'envoi :</b> jeudi 5 juillet 2012 12:47<br>
<b>Ā :</b> pw_forum<br>
<b>Objet :</b> [Pw_forum] error with spin polarized calculation with SOC<br>
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<div>Dear QE Users,</div>
<div><br>
</div>
<div>I would like to perform spin polarized calculations with SOC.</div>
<div>I am receiving following errors. Could anyone please assist me?</div>
<div><br>
</div>
<div><br>
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<div>**************************************</div>
<div>INPUT</div>
<div>***************************************</div>
<div>
<div>&control</div>
<div> calculation='scf',</div>
<div> restart_mode='from_scratch',</div>
<div> prefix='C',</div>
<div> pseudo_dir = '/home/kalonitp/code/pseudo/',</div>
<div> outdir='t/',</div>
<div> tefield = .true.</div>
<div> dipfield = .true.</div>
<div>/</div>
<div> &system</div>
<div> ibrav = 4, a=3.86, b=3.86,</div>
<div> c=15,cosac=0.0, cosbc=0.0, cosab=-0.5</div>
<div> nat=2, ntyp=1, nbnd=10,</div>
<div> ecutwfc =60, </div>
<div> occupations='smearing',smearing='gaussian', degauss=0.05,</div>
<div> lspinorb=.true.</div>
<div> noncolin=.true.</div>
<div> nspin=2,</div>
<div> starting_magnetization=0.7</div>
<div> london=.true.</div>
<div> edir = 3 </div>
<div> eamp = 0.001 </div>
<div> emaxpos = 0.5</div>
<div> eopreg = 0.1</div>
<div>/</div>
<div> &ELECTRONS</div>
<div> mixing_beta=0.7,</div>
<div> conv_thr = 1.0D-6,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div>Si 28.0855 Si.pbe-rrkj.UPF </div>
<div>ATOMIC_POSITIONS (crystal)</div>
<div>Si -0.001668875 -0.003337750 0.007491059</div>
<div>Si 0.331668875 0.663337750 0.037508941</div>
<div>K_POINTS {automatic}</div>
<div>8 8 1 0 0 0</div>
</div>
<div><br>
</div>
<div>******************************************************</div>
<div>OUTPUT</div>
<div>*************************************************************</div>
<div> Program PWSCF v.4.3.1 starts on 5Jul2012 at 11:13:34 </div>
<div><br>
</div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> <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></div>
<div><br>
</div>
<div> Parallel version (MPI), running on 10 processors</div>
<div> R & G space division: proc/pool = 10</div>
<div><br>
</div>
<div> Current dimensions of program PWSCF are:</div>
<div> Max number of different atomic species (ntypx) = 10</div>
<div> Max number of k-points (npk) = 40000</div>
<div> Max angular momentum in pseudopotentials (lmaxx) = 3</div>
<div> Waiting for input...</div>
<div> Presently no symmetry can be used with electric field</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> from iosys : error # 1</div>
<div> noncolin .and. nspin==2 are conflicting flags</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div><br>
</div>
Best, Kaloni
<div>
<h3 style="color:rgb(34,34,34);text-overflow:ellipsis;overflow:hidden;font-size:medium;white-space:nowrap;font-family:arial,sans-serif;margin:0px;font-weight:normal;padding:0px">
<em style="color:rgb(221,75,57);font-weight:bold;font-style:normal"><a href="http://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&ved=0CE4QFjAA&url=http%3A%2F%2Fwww.kaust.edu.sa%2F&ei=onD1T-nUMY-EhQfu3MznBg&usg=AFQjCNHJzMdOUU1yTNpoXW5ZvxZP5_Xh4g&sig2=lyRtZOfF3o4sI2zekG6QnQ" style="color:rgb(221,75,57)" target="_blank">King
Abdullah University of Science and Technology</a></em></h3>
<h3 style="color:rgb(34,34,34);text-overflow:ellipsis;overflow:hidden;font-size:medium;white-space:nowrap;font-family:arial,sans-serif;margin:0px;font-weight:normal;padding:0px">
KSA, Saudi Arabia</h3>
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</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></div>