Thank Gabriele, I will have a look on this utility. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Thu, Mar 4, 2010 at 12:06 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 >
