Dear Gabriele, can i find somewhere in the web more informations on how to use plotproj.x ? foe example what is "filename1" in PW language?
thank you. G. On Thu, Mar 4, 2010 at 6:06 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100305/99844428/attachment-0001.htm
