[Pw_forum] Regarding PDOS

[Mr. Sushant Kumar Behera]

Dear All,

I am a new user in QE package v 5.3.0. Now I am posting a query regarding
the calculation of pdos for a system consisting of 16 atoms. I have
followed the steps which i mention below

$ pw.x <rootname.scf.in> rootname.scf.out
$ pw.x <rootname.nscf.in> rootname.nscf.out
$ projwfc.x <rootname.pdos.in> rootname.pdos.out

I got lots of files of projections. I have confused how to plot all. Let I
have put 16 atoms of four types like C, O, N and H. So, I have got more
files of oxygen atom with projections of individual orbitals. If I got
more O atoms files, which one I will consider. I have given the position
file which will clear the query.
====================================================================
ATOMIC_POSITIONS
C      -14.8592548177     -1.2525149224     -1.7790039510
C      -14.9308895419     -1.2723855281     -1.7292559978
N      -14.9320907743     -1.2347821928     -1.6993892339
H      -15.3268887527     -0.8628658387     -1.6715862612
H      -14.9088546013     -1.1397895848     -1.6037616132
H      -14.9088546013     -1.1397895848     -1.0037616132
H      -14.9088493095     -1.1398001684     -1.6037563215
H      -14.9088546013     -1.0097948766     -1.6037563215
H      -14.0088493095     -1.1398001684     -1.6037563215
C      -14.9008493095     -1.1398001684     -1.6037510297
N      -14.9489821121     -1.1478807050     -1.5862987640
H      -14.5902528550     -0.8018093677     -1.5065252937
O      -15.0079800836     -1.3521219560     -1.1588452576
H      -13.7009175703     -1.0203542797     -1.1201994431
O      -15.8276597670     -1.1591415968     -1.0844006022
H      -15.1490481546     -0.4570133476     -1.0791088297
=======================================================================

This gave me files like 'rootname.pdos_atm#1(C)_wfc#1(s)',
'rootname.pdos_atm#1(C)_wfc#2(p)', 'rootname.pdos_atm#10(C)_wfc#1(s)' and
'rootname.pdos_atm#1(C)_wfc#2(p)'

Thus, I got more files for carbon, like others also. When, I plot, both
positions show different plots. I do not get how to get the pdos of
individual atoms of my system. KIndly suggest me some tricks to solve my
query.

Thanking in advance.

-- 
With Warm Regards

Sushant Kumar Behera
INSPIRE Fellow
Advanced Functional Material Laboratory
Deaprtment of Physics
Tezpur University



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