[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[FARAH MARSUSI]

For my system, doped graphene, this is working and I got the output. However, I used gaussian smearing.

Farah,
Amirkabir University


> Is PW/example/example12 working?
> 
> On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf <wolf.christoph at qns.science
> > wrote:
> 
> > Dear all,
> >
> > I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
> > however the calculation fails after the first iteration of the SCF cycle
> > with an i/o error and complains about the missing prefix.hub1 file, which
> > is, indeed, empty; The calculation works without hubbard_U or without
> > noncolin (only LSDA) but not both.
> >
> > Is this not implemented or does the error lie on my side?
> >
> > &SYSTEM
> > ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> > starting_magnetization(1)=1,occupations="fixed",
> > nat=2,ntyp=2,tot_charge=0.000000,
> > lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
> > lspinorb=.true.
> > /
> >
> > pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
> >
> > Any help is greatly appreciated!
> >
> > Best,
> > Chris
> > --
> > Postdoctoral Researcher
> > Center for Quantum Nanoscience, Institute for Basic Science
> > Ewha Womans University, Seoul, South Korea
> >
> >
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> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
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