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@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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > 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 > > -- > This email was Anti Virus checked by Security Gateway. -- This email was Anti Virus checked by Security Gateway. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum