Andrea Dal Corso wrote: > On Sun, 2015-02-22 at 13:57 +0300, MKondrin wrote: > >> Dear QE users and developers! >> >> I want to calculate properties of FeS2 (pyrite), space group Pa-3. >> First, I use non-relativistic pseudopotentials >> >> >> ATOMIC_SPECIES >> Fe 55.845 Fe.pw-mt_fhi.UPF >> S 32.066 S.pw-mt_fhi.UPF >> >> and to make QE properly find all (24) symmetry operations I had to set >> parameters nr1=100,nr2=100,nr3=100. In this case this trick works. >> >> However when I try to use relativistic pseudopotentials >> >> Fe 55.845 Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF >> S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF >> >> with the spin-orbital interaction ( lspinorb=.true., >> starting_magnetization=0.5, noncolin=.true., however the system should >> be diamagnetic) I always get in the output file the message >> > > The code discards the symmetries that do not send the starting > magnetization in itself. If you are interested in the nonmagnetic case > do not set a starting_magnetization. > > HTH, > > Andrea > > > Thank you!
It also solves the problem. Best regards, M. V. Kondrin _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
