[QE-users] Problem with PDOS output file

[Juan Manuel Radear]

Dear all:
I'm working on a perovskite system to practice doing PDOS and band
structure calculations. In the past, I've been able to calculate PDOS for
2D systems with success. But in this case I have not being able to
calculate correctly the PDOS. After doing a scf calculation and then the
projwfc.x calculation, I obtain the following for the PDOS output file
(only the first lines copied):
# E (eV)  dos(E)    pdos(E)
*******  0.473E+01  0.447E+01
*******  0.373E+01  0.352E+01
*******  0.290E+01  0.274E+01
*******  0.224E+01  0.212E+01
*******  0.171E+01  0.162E+01
...
As you can see, the problem is that the first column is not shown. I have
experimented with different variations of the input file. This is what I've
tried:

   1. I have tried a scf calculation and then the projwfc calculation
   2. I've tried scf, nscf and then the projwfc one.
   3. I've tried relaxing the structure (originally obtained from the COD
   database http://www.crystallography.net/cod/ and working with the
   relaxed structure.
   4. I've tried using the original structure as obtained from the COD
   database.
   5. I've tried different values of ecut and the k-point grid.
   6. I've tried changing the DeltaE parameter because I thought it was a
   matter of the number if significant figures allowed in that column.

The Fermi Energy that I obtain in the scf calculation is always around -183
eV
If anyone could give some insight on what could be done to correct this
error, I would appreciate it immensely. Here is the scf file of my most
recent try:
--------------------------------------------------
&CONTROL
  calculation='scf',
  outdir='./tmp',
  prefix='CsGeI3-v7',
  pseudo_dir='./',
  verbosity='high',
  nstep        = 2800,
/

&SYSTEM
  ibrav=4,
  celldm(1)=15.7947296813d0, celldm(3)=1.2693882698d0,
  nat=15,
  ntyp=3,
  ecutwfc=30,
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  diagonalization='david',
  mixing_mode = 'local-TF',
  mixing_beta = 0.1,
  conv_thr =  1.0d-5,
  electron_maxstep= 2000,
/

ATOMIC_SPECIES
  Cs 132.905000d0 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF
  Ge 72.640000d0 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
  I 126.904000d0 I.pbe-n-kjpaw_psl.0.2.UPF

ATOMIC_POSITIONS {crystal}
   I   0.5027350000d0   0.4972750000d0   0.0042000000d0
   I   0.5027250000d0   0.0054600000d0   0.0042000000d0
   I   0.9945400000d0   0.4972650000d0   0.0042000000d0
   I   0.1694016700d0   0.8306083300d0   0.3375333300d0
   I   0.1693916700d0   0.3387933300d0   0.3375333300d0
   I   0.6612066700d0   0.8305983300d0   0.3375333300d0
   I   0.8360683300d0   0.1639416700d0   0.6708666700d0
   I   0.8360583300d0   0.6721266700d0   0.6708666700d0
   I   0.3278733300d0   0.1639316700d0   0.6708666700d0
  Cs   0.0000000000d0   0.0000000000d0   0.0100010000d0
  Cs   0.6666666700d0   0.3333333300d0   0.3433343300d0
  Cs   0.3333333300d0   0.6666666700d0   0.6766676700d0
  Ge   0.0000000000d0   0.0000000000d0   0.5394317000d0
  Ge   0.6666666700d0   0.3333333300d0   0.8727650300d0
  Ge   0.3333333300d0   0.6666666700d0   0.2060983700d0

K_POINTS {automatic}
  4 4 4 0 0 0
---------------------------------------------------------
And here is the PDOS input file:
--------------------------------------------------------
&PROJWFC
    outdir='./tmp',
    prefix='CsGeI3-v7',
    Emin = -198,
    Emax = -168,
    degauss = 0.01,
    DeltaE=0.01,
    filpdos = 'CsGeI3-v7.pdos',
/
-----------------------------------------
As I mentioned before, the Fermi E is around -183, and I chose the Emin and
Emax around that value, as I have seen in different tutorials. I have also
tried Delta E= 0.1 to try and reduce the number of significant figures
shown in the output file but with no success.
Thanks again in advance for your attentions and sorry for the
inconveniences.

Dr. Juan Manuel Ramirez de Arellano
Profesor de Cátedra, Departamento de Ciencias,
Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan,
Mexico
Email: jramirezdearellano at tec.mx
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