[Pw_forum] Inconsistent pp.x and projwfc.x results?

[Conor Hogan]

Dear forum,

I've discovered something strange in some of the results of the
postprocessing
codes, could be a bug (at least for this
version/machine/compiler/system!), or I'm doing something completely
strange.

Basically the character of the states produced by projwfc.x (atomic
projection) and pp.x (plotting the state directly) differ in the case I'm
studying:
system is Cobalt porphyrin, 121 electrons, spin polarized, with PBE or PZ,
and the states near the fermi level are mostly d orbitals of the Co.

projwfc.x says: (occupation in brackets; POR = molecular state)
--------------------------
band    up             down
61 (1) dxz + dyz  (0) dz2
60 (1) dxz + dyz  (1) dxz + dyz
59 (1) POR        (1) dxz + dyz
58 (1) POR        (1) dxy
57 (1) dxy        (1) POR
56 (1) POR        (1) POR
55 (1) dz2        (1) POR

pp.x says: (plotting via gopenmol)
--------------------------
band    up             down
61 (1) dxz + dyz  (0) dxz + dyz
60 (1) dxz + dyz  (1) dxz + dyz
59 (1) POR        (1) POR
58 (1) POR        (1) POR
57 (1) dxy        (1) dxy
56 (1) POR        (1) POR
55 (1) dz2        (1) dz2

Now the pp.x results appear to be unphysical (weird symmetry, degenerate
states of Co-d and molecule!). I redid the calculations using
non-collinear magnetism, and this time the results of pp.x seem fine (as
in the projwfc.x case).

These results are using smearing, but I get the same with fixed
occupations (using the trick I posted yesterday).

Any known bugs/comments/solutions?! Unfortunately the system is rather
large, so its hard to debug, but if anyone has any ideas how to localize
the problem I'd be grateful. Input files are below.

Best regards,
Conor

[PS if anyone can tell me how to get rid of my Co-localized LUMO I'd be
even happier :) ]


--- Compiling specs: ---
QE 3.2 Cray XD1 pgf90 6.0.1,
Default configure on XD1: -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI
-D__PARA (or also with -D__XD1 -lacml) , -fast -f8

--- projwfc.x input ---
&inputpp
  prefix = 'CoP_xy'
  outdir = './'
  ngauss = 0,
  degauss = 0.01,
  DeltaE = 0.05,
  filproj = 'projections.txt'
/
--- pp.x input ---
%inputpp
 prefix  = 'CoP_xy'
 outdir = './'
 filplot = 'CoP_xy.dat'
 plot_num= 7
 spin_component = 2,
 kpoint=1
 kband=55,
 /
 &plot
    nfile = 1
    filepp(1) = 'CoP_xy.dat'
    weight(1) = 1.0
    iflag = 3
    output_format = 4
    fileout = 'CoP_xy_2_55.opm'
    x0(1) =-0.25, x0(2)=-0.25, x0(3) = -0.15,
    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) = 0.3,
    nx=30, ny=30, nz =30
 /
---pw.x input ---

 &control
    calculation = 'scf'
    etot_conv_thr=1.0e-4,
    prefix='CoP_xy',
    disk_io='minimal',
    wf_collect=.true.
 /
 &system
    ibrav= 8, celldm(1)=60., celldm(2) = 1.00, celldm(3) = 0.75
    nat=37, ntyp=4, nspin =2, starting_magnetization(4) = 1
    ecutwfc = 40.0, ecutrho=320.,
    occupations='smearing', smearing='gaussian' , degauss=0.01
 /
 &electrons
    conv_thr =  1.0d-7
    mixing_beta = 0.6,
 /
ATOMIC_SPECIES
 C  12.00  C.pbe-rrkjus.UPF
 N  14.00  N.pbe-rrkjus.UPF
 H   1.00  H.pbe-rrkjus.UPF
Co  58.00  Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
[...]
Co      0.0000000000   0.0000000000   0.0000000000 0 0 0
K_POINTS {gamma}


----

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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Wright

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means you're a hard worker. It may just mean that you have a lot to learn
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