[Pw_forum] Calculating Hubbard U

[Henning Glawe]

On Sat, Mar 04, 2006 at 04:17:59PM -0500, Matteo Cococcioni wrote:
> could you please post your input files?

they are attached to this mail.

-- 
c u
henning
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&control
   calculation   = 'scf'
   restart_mode  = 'from_scratch'
   prefix        = 'CaCuO2'
   pseudo_dir    = '/home/glaweh/CuO2/pseudo'
   wf_collect    = .true.
   outdir        = '/local_scratch/glaweh/CaCuO2-lgetU-2x2/'
/
&system 
   ibrav         = 6
   celldm(1)     = 14.74306
   celldm(3)     = 0.4101707165820785
   nat           = 16
   ntyp          = 6
   ecutwfc       = 60.0
   ecutrho       = 800.0
   occupations   = 'smearing'
   smearing      = 'methfessel-paxton'
   degauss       = 0.02
   starting_magnetization(1) = 0.5
   starting_magnetization(2) = -0.5
   starting_magnetization(3) = -0.5
   starting_magnetization(4) = 0.5
   starting_magnetization(5) = 0
   starting_magnetization(6) = 0
   nspin=2
   lda_plus_u =.true.
   Hubbard_U(1) = 1d-10
   Hubbard_alpha(1) = 0.0
   Hubbard_U(2) = 1d-10
   Hubbard_alpha(2) = 0.0
   Hubbard_U(3) = 1d-10
   Hubbard_alpha(3) = 0.0
   Hubbard_U(4) = 1d-10
   Hubbard_alpha(4) = 0.0
/
&electrons
   mixing_mode   = 'plain'
   mixing_beta   = 0.7
/
ATOMIC_SPECIES
   Cu1 63.546  Cu.pz-d-rrkjus.UPF
   Cu2 63.546  Cu.pz-d-rrkjus.UPF
   Cu3 63.546  Cu.pz-d-rrkjus.UPF
   Cu4 63.546  Cu.pz-d-rrkjus.UPF
   O  15.9994 O.pz-rrkjus.UPF
   Ca 40.078  Ca.pz-n-vbc.UPF
ATOMIC_POSITIONS crystal
   Cu1 0 0 0
   O 0.25 0 0
   O 0 0.25 0
   Ca 0.25 0.25 0.5
   Cu2 0 0.5 0
   O 0.25 0.5 0
   O 0 0.75 0
   Ca 0.25 0.75 0.5
   Cu3 0.5 0 0
   O 0.75 0 0
   O 0.5 0.25 0
   Ca 0.75 0.25 0.5
   Cu4 0.5 0.5 0
   O 0.75 0.5 0
   O 0.5 0.75 0
   Ca 0.75 0.75 0.5
K_POINTS {automatic}
  4 4 8 0 0 0
-------------- next part --------------
&control
   calculation   = 'scf'
   restart_mode  = 'from_scratch'
   prefix        = 'CaCuO2'
   pseudo_dir    = '/home/glaweh/CuO2/pseudo'
   wf_collect    = .true.
   outdir        = '/local_scratch/glaweh/CaCuO2-lalpha_0.05/'
/
&system 
   ibrav         = 6
   celldm(1)     = 14.74306
   celldm(3)     = 0.4101707165820785
   nat           = 16
   ntyp          = 6
   ecutwfc       = 60.0
   ecutrho       = 800.0
   occupations   = 'smearing'
   smearing      = 'methfessel-paxton'
   degauss       = 0.02
   starting_magnetization(1) = 0.5
   starting_magnetization(2) = -0.5
   starting_magnetization(3) = -0.5
   starting_magnetization(4) = 0.5
   starting_magnetization(5) = 0
   starting_magnetization(6) = 0
   nspin=2
   lda_plus_u =.true.
   Hubbard_U(1) = 1d-10
   Hubbard_alpha(1) = 0.05
   Hubbard_U(2) = 1d-10
   Hubbard_alpha(2) = 0.0
   Hubbard_U(3) = 1d-10
   Hubbard_alpha(3) = 0.0
   Hubbard_U(4) = 1d-10
   Hubbard_alpha(4) = 0.0
/
&electrons
   startingwfc   = 'file'
   startingpot   = 'file'
   diago_thr_init =  2.13E-09
   mixing_mode   = 'plain'
   mixing_beta   = 0.7
/
ATOMIC_SPECIES
   Cu1 63.546  Cu.pz-d-rrkjus.UPF
   Cu2 63.546  Cu.pz-d-rrkjus.UPF
   Cu3 63.546  Cu.pz-d-rrkjus.UPF
   Cu4 63.546  Cu.pz-d-rrkjus.UPF
   O  15.9994 O.pz-rrkjus.UPF
   Ca 40.078  Ca.pz-n-vbc.UPF
ATOMIC_POSITIONS crystal
   Cu1 0 0 0
   O 0.25 0 0
   O 0 0.25 0
   Ca 0.25 0.25 0.5
   Cu2 0 0.5 0
   O 0.25 0.5 0
   O 0 0.75 0
   Ca 0.25 0.75 0.5
   Cu3 0.5 0 0
   O 0.75 0 0
   O 0.5 0.25 0
   Ca 0.75 0.25 0.5
   Cu4 0.5 0.5 0
   O 0.75 0.5 0
   O 0.5 0.75 0
   Ca 0.75 0.75 0.5
K_POINTS {automatic}
  4 4 8 0 0 0