[Pw_forum] Fwd: generating PDOS is missing for some atoms

[Tonatiuh Rangel Gordillo]

Hi Hadi Arefi,

This is my input file for projwfc, this is quite simple:
&PROJWFC
    prefix='mnvo'
    outdir='./'
    ngauss=0, degauss=0.0036748
    DeltaE=0.01
    emin=-2.6
    emax=17.4
/


By the way, one friend of mine saw this mail and told me that this may be
an issue with the pseudopotentials.
Espresso needs to read the atomic-wavefunctions from the pseudopotential to
do the PDOS. If the pseudo does not contain the wavefunctions, then it will
not do the PDOS.
Probably this is the issue. I am using HGH pseudos
Does it make sense?

Best
Tonatiuh




On Mon, Jul 28, 2014 at 10:46 AM, Hadi Arefi <hadi.arefi at tyndall.ie> wrote:

>  Not possible to help you before you attach your input files.
>
>
>
> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *On
> Behalf Of *Tonatiuh Rangel Gordillo
> *Sent:* 28 July 2014 18:06
> *To:* pw_forum at pwscf.org
> *Subject:* [Pw_forum] Fwd: generating PDOS is missing for some atoms
>
>
>
>
>
> Hello,
>
>
>
> I am using projwfc.x to generate the PDOS on all atoms of my system.
>
> At the end, the program ends up without any error or warning, but I find
> only files with the PDOS on only one kind of atom.
>
>
>
> I have three kinds of atoms, Mn, V and O.
>
> In the standard output, I can see  that only the pseudopotential of Oxygen
> is read. That is, the following kind of lines appear but only for oxygen:
>
>
>
>     Atomic states used for projection
>
>      (read from pseudopotential files):
>
>      state #   1: atom   1 (O  ), wfc  1 (l=0)... etc..
>
>
>
> So, I am not sure why other pseudos are not read (or they are not
> reported).
>
> At the very end, Lodwin charges equal to zero are reported for non-Oxygen
> atoms.
>
>
>
> It does not seems normal to me that I only get the PDOS on one kind of
> atoms..
>
> Is this a known issue?
>
> How can I get the PDOS on all atoms of my system?
>
>
>
>
> Best
>
> Tonatiuh Rangel
>
>
>
>
>
>
>
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