[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?
wolf.christoph at qns.science
Sun Feb 4 13:00:01 CET 2018
sorry for the late response; the problem seems to be that I have specified
only one k-point. The system complains about gamma tricks but not about a
single k point (1 1 1 0 0 0), when I double the k points the files are
Thanks for your help!
On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <wolf.christoph at qns.science>
> 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?
> ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
> lda_plus_U=.true.,Hubbard_U(1)=5, lda_plus_U_kind=1, noncolin=.true.,
> pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box
> Any help is greatly appreciated!
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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