[Pw_forum] help for calculating Hubbard parameter

[Matteo Cococcioni]

Dear Forzad,

if you search the QE webpage (in the "resources" section, I believe) you
will find the notes and lectures from several past QE schools, workshops,
tutorials and there should be some about the calculation of U. One is in
the Santa Barbara school from 2009. A second one should be among the notes
from a school in Pune last year.

hope this will help you.

best regards,

Matteo



On Thu, Oct 8, 2015 at 12:11 PM, Farzad Molani <farzad_c81 at yahoo.com> wrote:

> Dear QE users,
> I want to calculate Hubbard parameter. Has any body  a tutorial "step by
> step" for calculating the hubbard parameter? Is this input file correct?
> How can I use the output file?
>
>
> &CONTROL
>   calculation  ="scf",
>   pseudo_dir   = "./",
>   restart_mode = 'restart',
>   outdir       = "./",
>   prefix       = "geraphene-Fe-ldaU",
>   verbosity    = 'high',
>   tprnfor       = .true.,
>   tstress       = .true.,
> /
> &SYSTEM
>   ibrav       = 4,
>   celldm(1)   = 9.282,
>   celldm(3)   = 2.035,
>   nat         = 9,
>   ntyp        = 2,
>   ecutwfc     = 44.2,
>   ecutrho     =300,
>   nspin       = 2,
>   starting_magnetization(1)=0.5,
>   starting_magnetization(2)=0.5,
>   occupations='smearing',
>   smearing   ='m-v',
>   degauss    =0.003,
>   lda_plus_u = .true.
>   Hubbard_alpha(2)=-0.04,
> /
> &ELECTRONS
>   conv_thr  = 1.0d-10,
>   mixing_beta = 0.5d0,
>   diagonalization  = 'cg',
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> C   12.010   C.pz-rrkjus.UPF
> Fe  55.8452  Fe.pz-nd-rrkjus.UPF
> ATOMIC_POSITIONS {angstrom}
> C       -0.034035640   1.396956433   4.962804121
> C        1.208811211   0.679456444   4.961853267
> C        2.451565749   1.396929605   4.962300355
> C        3.664662075   0.696596615   5.017209108
> C       -1.247079599   3.532441567   5.017139042
> C       -0.034018302   2.832082543   4.961775758
> C        1.208707850   3.549535163   4.962481191
> C        2.451470952   2.831954512   4.963586323
> Fe       1.207584375   2.113742807   6.427714456
> K_POINTS automatic
>  5 5 1 0 0 0
>
>
> Best regards
> Farzad Molani,
> Ph.D in Computational Chemistry
> Department of Chemistry,
> Islamic Azad University of Sanadaj
> Tel.: 009891 4442 3308
>
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