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<mailto: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<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> KSA, Saudi Arabia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120705/d84912f9/attachment.htm
