[Pw_forum] Problem calculating localized density of states in a slab

[Eduardo J. Lamas]

Hi, I want to calculate the localized density of states in a transition 
metal surface.

My problem is that projwfc.x seems to fail no matter what I try. It 
gives nonsense charges and an spilling parameter of 0.91 or nan. 
It also fails for bigger unit cells (than the one I am posting bellow as an
example), 
changing the kpoint sampling or the fft grid, the cut offs, number of bands,

the pseudopotential and the smearing scheme or parameter doesn't helps.

In the bulk solid case using the same PP as in the slab (with only one 
atom in the unit cell) it will work well and more or less independently 
of the above mentioned parameters.

Even if the electronic structure in the bulk and slab cases are 
different. Can that account for the observed differences in the 
spilling parameter ? (from spilling 0.0022 in the solid case to 0.9 in 
the best case for the slab)

Can somebody give me any advice about how to solve this?

Thanks,


Eduardo


P.S.: I tried this on espresso 3.0 and 2.1.3 both compiled with
	portland fortran 5.1 on opteron quads
      I also tried it on an expresso compilled with intel compiler.


The input file for pw.x is:

 &CONTROL
                       title='Pt3 (111) surface',
                 calculation='scf',
                 restart_mode='from_scratch',
                           dt=10.,
                        nstep=200000,
                      tprnfor=.true.,
                  pseudo_dir='/home/lamas/espresso/pseudo/',
                       outdir='./tmp/',
                   max_seconds=90000,
 /
 &SYSTEM
                       ibrav = 14,
                    celldm(1)= 5.2950,
                    celldm(2)= 1,
                    celldm(3)= 5,
                    celldm(4)= 0,
                    celldm(5)= 0,
                    celldm(6)= -0.5,
                         nat = 3,
                        ntyp = 1,
                     ecutwfc =50.0,
                     ecutrho =500,
                  occupations='smearing',
                      degauss=0.0025,
                     smearing='mv',
                        nspin=2,
       starting_magnetization=0.0
 /
 &ELECTRONS
    mixing_beta = 0.1,
    conv_thr =  1.0d-8
 /
 &IONS
ion_dynamics='bfgs',
/

ATOMIC_SPECIES
  Pt  195.1  Pt_PBE_v1.vdb
ATOMIC_POSITIONS {angstrom}
 Pt      0.000000000000      0.000000000000      0.000000000000
 Pt      0.000000000000      1.617735454269      2.287833000000
 Pt      1.401000000000      0.808867727135      4.575666000000
K_POINTS {automatic}
  7  7   1   0  0  0

And the input for projwfc.x is :


 &inputpp
    outdir='./tmp/'
    prefix='pwscf'
    Emin=-5.0, Emax=10.0, DeltaE=0.01
    ngauss=-1, degauss=0.0025
/