[Pw_forum] Fractional translations in magnetic system
mkondrin at hppi.troitsk.ru
Mon Feb 23 10:28:58 CET 2015
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
>> 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.
It also solves the problem.
M. V. Kondrin
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