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

[Christoph Wolf]

Dear all,

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
properly written!

Thanks for your help!

Chris

On Thu, Jan 25, 2018 at 8:01 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
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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