[Pw_forum] FW: About using plotproj.x 2

[Abdullah N. Albarakati]

Dear QE experts,

plotproj.x needs input data which I do not know how to provide them.  Below is what it ask for

" This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks     ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename     ! name of the file with the band eigenvalues
!  filename1    ! name of the file with the projections
!  fileout      ! name of the output file where the bands are written
!  threshold    ! see below
!  ncri         ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!                                        sum of the projections on
!                                        the atomic wavefunctions between
!                                        first_atomic_wfc and
!                                        last_atomic_wfc is larger than
!                                        threshold. The sum is done on
!                                        all criterions.

filename and filename1 have been done, thank very much to stefano de gironcoli ,


The second question is below

 What are the following numbers: threshold and ncri? How can I found them?



My system has 39 atoms (8 pb atoms, 4Nb atoms, 2 Mg atoms, 2 Ti atoms, and 23 O atoms).

the pw.x use 328 electrons, 164 bands, 14 k-points).

First I run scf and then I run nscf calculations. After that I used projwfc.x code and I got 98 files : "perfex.pdos_atm#1(Pb)_wfc#1(s)" --- "perfex.pdos_atm#39(O)_wfc#2(p)".

Thank you in advance,

Abdullah
________________________________
From: Abdullah N. Albarakati
Sent: Sunday, September 04, 2016 8:34 AM
To: PWSCF Forum ‎[pw_forum at pwscf.org]‎
Cc: a_albrak at yahoo.com
Subject: About using plotproj.x

Dear QE experts,

plotproj.x needs input files and parameters which I do not know how to provide them.  Below is what it ask for

" This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks     ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename     ! name of the file with the band eigenvalues
!  filename1    ! name of the file with the projections
!  fileout      ! name of the output file where the bands are written
!  threshold    ! see below
!  ncri         ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!                                        sum of the projections on
!                                        the atomic wavefunctions between
!                                        first_atomic_wfc and
!                                        last_atomic_wfc is larger than
!                                        threshold. The sum is done on
!                                        all criterions.

What are the following numbers: threshold and ncri? How can I found them?



my system has 39 atoms (8 pb atoms, 4Nb atoms, 2 Mg atoms, 2 Ti atoms, and 23 O atoms).

the pw.x use 328 electrons, 164 bands, 14 k-points).

First I run scf and then I run nscf calculations. After that I used projwfc.x code and I got "perfex.pdos_atm#1(Pb)_wfc#1(s)" --- "perfex.pdos_atm#39(O)_wfc#2(p)".

Thank you in advance,

Abdullah

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