<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">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">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
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<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)">King Abdullah University of Science and Technology</a></em></h3>
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KSA, Saudi Arabia</h3></div></div>