[Wien] Extracting wave functions

[Amit Chauhan ph17d008]

 Dear Sir:
Thank you for your detailed reply. By wavefunctions, I mean exactly the
eigenvectors. Though the coefficients are written in vector files or
case.out by putting WFPR1 in case.in1, the basis set is formed by the
APW-basis function. Specific to our problem, we want to calculate the
eigenvectors in the basis of local orbitals (e.g xy,x2-y2,z2,px,py...) as
given in the inst file. We understand that it is there in some way as the
orbital projected band structure and DOS cannot be calculated otherwise. Is
there any way to find out these eigenvectors.?

Best Regards,
Amit Chauhan

On Sat, Apr 9, 2022 at 2:01 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Well, I'm not sure what you mean by wave functions and what you want to
> do with them.
>
> a) The vectorfiles, contain the "eigenvectors", i.e. the coefficients in
> front of the APW-basis functions. Of course, one needs those
> coefficients to calculate psi(r), but this is not straightforward in
> your own program.
> If you want the coefficients in "readable" form, put WFPRI into case.in1
> and you will find them in case.output1 (can be huge !)
>
> b) the program lapw7  can calculate wavefunctions psi(r) on a grid in a
> plane through the crystal. However, also here you have to decide on
> real/imaginary/modulus of psi, which is in general a complex function.
>
> c) In lapw2 with the switch ALM you can write radial functions and A_lm,
> B_lm,.. to a file. This could be used in an external program to get
> psi(r) (inside spheres) and using the coefficients * e^(ikr) you can get
> in in the interstital.
>
>
> Am 08.04.2022 um 20:25 schrieb Amit Chauhan ph17d008:
> > Dear Sir:
> > I am running the wien2k code parallelly on a local machine with 28 cores
> > to analyze the interfacial properties of dichalcogenides. To calculate a
> > few quantities we need the wavefunctions. Though the wavefunctions are
> > written in the vector files, they are not readable (binary files). Is
> > there any other way to generate readable files containing wavefunctions?
> >
> > Regards,
> > Amit
> > Research Scholar
> > IIT Madras
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220421/8097825c/attachment.htm>