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
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