[Pw_forum] help for calculating Hubbard parameter

[Farzad Molani]

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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