Something like this? PROGRAM plotproj ! ! 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. ! #include "f_defs.h"
It is the plotproj.x utility in the PP directory. I never used it actually, since at the time I needed this kind of thing this utility was not included in the QE distro and I made something similar by my own, so I cannot tell you how this works. GS Duy Le wrote: > Dear all, > > Is there a way (already implemented) to do site-lm decomposed band > structure? I want to know characters of bands and also which atoms > contribute to those bands. > > Best regards, > > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
