<html dir="ltr">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style id="owaParaStyle" type="text/css">P {margin-top:0;margin-bottom:0;}</style>
</head>
<body ocsi="0" fpstyle="1">
<div style="direction: ltr;font-family: Times New Roman;color: #000000;font-size: 10pt;">
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>
<br>
<div><br>
<div style="font-family:Tahoma; font-size:13px"><span style="background-color:white; font-family:Times New Roman"><font size="2" color="black"><span dir="ltr" style="font-size:10pt"><font size="2"><span style="font-size:16px">
<pre style="margin-top:14pt; margin-bottom:14pt; font-family:Times New Roman">============================================================
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: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>
FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
==============================================================</pre>
</span></font></span></font></span></div>
</div>
<div style="font-family: Times New Roman; color: #000000; font-size: 16px">
<hr tabindex="-1">
<div style="direction: ltr;" id="divRpF682979"><font size="2" color="#000000" face="Tahoma"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Thaneshwor Kaloni [tkaloni@gmail.com]<br>
<b>Date d'envoi :</b> jeudi 5 juillet 2012 12:47<br>
<b>À :</b> pw_forum<br>
<b>Objet :</b> [Pw_forum] error with spin polarized calculation with SOC<br>
</font><br>
</div>
<div></div>
<div>
<div dir="ltr">
<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>
</div>
<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 class="r" style="font-size:medium; font-weight:normal; padding:0px; margin:0px; overflow:hidden; text-overflow:ellipsis; white-space:nowrap; color:rgb(34,34,34); font-family:arial,sans-serif; background-color:rgb(255,255,255)">
<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" class="l vst" style="color:rgb(221,75,57)" target="_blank">King
Abdullah University of Science and Technology</a></em></h3>
<h3 class="r" style="font-size:medium; font-weight:normal; padding:0px; margin:0px; overflow:hidden; text-overflow:ellipsis; white-space:nowrap; color:rgb(34,34,34); font-family:arial,sans-serif; background-color:rgb(255,255,255)">
KSA, Saudi Arabia</h3>
</div>
</div>
</div>
</div>
</div>
</body>
</html>