[Pw_forum] about U value determination in DFT+U calculation

[jia chen]

Dear Gabriele Sclauzero,

Thank you so much for your help. I did an atomic calculation according to
your suggestion using that pseudo-potential. Sadly, the occupation number is
not correct.
first step
atom    1   Tr[ns(na)]=   7.0000000
and after optimization
atom    1   Tr[ns(na)]=   0.0748899

The pseudo-potential I got from website of QE named
Co.pbe-sp-mt_gipaw.UPF<http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF>
<http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF>and header of
this pseudo-potential is copied below

<PP_HEADER>
   0                   Version Number
  Co                   Element
   NC                  Norm - Conserving pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBX  PBC    PBE  Exchange-Correlation functional
   17.00000000000      Z valence
 -287.58146877626      Total energy
      0.000      0.000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
 1193                  Number of points in mesh
    6    2             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       3S  0  2.00
                       4S  0  0.00
                       3P  1  6.00
                       4P  1  0.00
                       3D  2  7.00
                       4D  2  0.00
</PP_HEADER>

According to your post, I don't think it can be any problem, but atomic
calculation I did is not correct. Can you give me further help about what
can go wrong? I looked inside offset_atom_wfc.f90, but I have no idea how to
check if pw picks right atomic wavefunction.... Can you give me some hints
about that? Thank you so much!

Bests
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
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