Dear Bonfa', Thank you for providing the code, it is really helpful. I think the codes " if nspin > 1 : ..." need to be changed for the noncollinear case. In this case, nspin=4, but there is no spin component part in the xml file.
On Tue, Apr 1, 2014 at 3:22 PM, Pietro Bonfa' <pietro.bonfa at fis.unipr.it>wrote: > Dear Dr. Peng Chen, > > I made a very simple python script that parses projwfc.x xml output (a > file that is called atomic_proj.xml in the outdir directory) and writes > atomic orbital contributions to the eigenfunction at each kpoint (and > eigenvalues too). > I uploaded it here: https://gitorious.org/qe-stuff/aopbs/ > > You can use it to produce the kind of figures attached (Fe orbitals in > simple cubic Fe). > I used this script just for debugging purposes and never for data > analysis. Please check if it gives reliable outputs before using it. > > To get the figure attached you need to run a band structure calculation > and then use the projwfc.x postprocessing tool. > My script is very badly documented but it should easy to understand. > > If you find errors please let me know. > > Best regards, > Pietro Bonfa' > > > > On 03/31/2014 09:43 PM, Peng Chen wrote: > > Dear QE users, > > > > Is it possible to project band structure onto atoms like projected DOS? > > Eg. for the slab calculation, I am interested in how much the first > > layer atoms contributes to the surface band. For the heretostructure 1 > > monolayer A+substrate B, I am wondering how much A atoms contribute to > > the interface band structure. I tried k-resolved DOS, but the result > > image is too fuzzy to identify the bands. Any suggestions are greatly > > appreciated! > > > > Another problem is related to Fermi surface calculation. Can I calculate > > Fermi surface for a slab? I followed example08, but always get error: > > Error in routine irrek_nc (1): > > Internal problem with k points > > I think the only difference is that bulk is used in example08. > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Pietro Bonfa' - PhD student > Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" > Viale delle Scienze 7A > 43124 Parma - Italy > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/2660ff94/attachment.html
