[Pw_forum] (still) inconsistent pp.x and projwfc.x ...

[Conor Hogan]

Dear forum,
I experienced some problems a while ago
http://www.democritos.it/pipermail/pw_forum/2007-March/006105.html
on ordering of states in a metalloporphyrin molecule being different
according to pp.x and projwfc.x, and the problem has not gone away :(

I did try Paolo's suggestion to avoid {Gamma}
http://www.democritos.it/pipermail/pw_forum/2007-March/006128.html
and I also tried fixed occ vs smearing; 3.2-cvs/3.2/3.1; pgi and intel;
gopenmol vs xcrysden; tuesday vs wednesday. To no avail.

Then very cleverly after all these tests I decided to do the same on a
bare Co atom, and the problem is there again (doh!). To summarise:
Co: 3d7 4s2
(3.2-cvs of yesterday 4Jul2007, ifort 9.1, serial run)

pp.x and visual analysis:
band  up       down
6     s        s
5     dx2-y2   dx2-y2
4     dxy      dxy
3     dxz      dxz
2     dyz      dyz
1     dz2      dz2

projwfc.x, state #1 = s (l=0,m=1), states #2-#6 are d (l=1,m=1-5)
6     #1       #1
5     #6       #3+#4
4     #5       #3+#4
3     #3+#4    #6
2     #3+#4    #5
1     #2       #2
presumably, the #3 (50%) +#4 (50%) are the dxz+dyz combinations.

Since my cell is not massive, the degeneracy is broken enough I think that
you should have clearly distinguishable bands. The problem is of course
more clear in the Co-porphryin case, although there it was the pp.x
results that appeared unphysical, which is very weird (and unsatisfying)

I attach the basic inputs, the Co pseudo is the PBE from the website.

I really hope that someone can look into this, either to point out that
I'm completely off the mark, am running one of the pp codes wrong, or to
put my mind at ease and identify a bug - because if it is, its the worst
kind of bug: code runs fine but gives *sometimes* wrong results!

Many thanks,
Conor

######## scf input
 &control
    calculation = 'scf'
    verbosity= 'high',
    etot_conv_thr=1.0e-4,
    prefix='Co_atom',
    pseudo_dir = './',
    disk_io='minimal',
    wf_collect=.true.
    outdir='./tmp'
 /
 &system
    ibrav= 8, celldm(1)=14., celldm(2) = 1.00, celldm(3) = 0.75
    nat=1, ntyp=1, nspin =2, multiplicity = 4,
    noncolin = .false.,
    nbnd = 10,
    ecutwfc = 30.0, ecutrho=240.,
    occupations='from_input'
 /
 &electrons
    conv_thr =  1.0d-7
    mixing_beta = 0.7,
    startingpot='atomic'
 /
ATOMIC_SPECIES
Co  58.00  Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Co      0.5000000000   0.5000000000   0.5000000000 0 0 0
K_POINTS {crystal}
1
0.0 0.0 0.0 1.0
OCCUPATIONS
1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0
0.4 0.4 0.4 0.4 0.4 1.0 0.0 0.0 0.0 0.0

############# pp.x input (or something like it)
 &inputpp
 prefix  = 'Co_atom'
 outdir = './'
 filplot = 'Co_atom.dat'
 plot_num= 7
 spin_component = 2,
 kpoint=1
 kband=7,
 /
 &plot
    nfile = 1
    filepp(1) = 'Co_atom.dat'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'Co_atom_2_7.xcrys'
    x0(1) =-0.00, x0(2)=-0.00, x0(3) = -0.00,
    e1(1) =0.5, e1(2)=0.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.5, e2(3) = 0.0,
    e3(1) =0.0, e3(2)=0.0, e3(3) = 0.5,
    nx=30, ny=30, nz =30
 /

############### projwfc input
&inputpp
  prefix='Co_atom',
  outdir='./',
  ngauss = 0,
  degauss = 0.01,
  lsym = .false.,
  filproj='banana'
&end




----

Dr. Conor Hogan                                --- -----  ---   ---
Dipartimento di Fisica e CNR-INFM             |      :   |     :
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 72594908                          |      :       | :
Fax: +39 06 2023507                            ---   :    ---  :
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical
                                              Spectroscopy Facility
                                              http://www.etsf.eu

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