[Wien] Extracting wave functions

[Peter Blaha]

Hi,
So basically option c) of my previous email is what you want.

Just to make clear:
> 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.?

No, you don't want the eigenvectors.
You want the wave function inside the spheres (remember, these "local 
orbitals" - better name would be the projection onto spherical harmonics 
-  are only defined inside the atomic spheres). They are obtained by 
multiplication of the eigenvectors c_i with the basis functions.

Specifically, inside spheres:

psi(r)^(atomic sphere) = sum(lm){  [A_lm u_l(r) + B_lm u-dot(r) + C_lm 
u2(r) ] Y_lm }

The "ALM" option writes these A_lm, B_lm, C_lm and the corresponding 
radial functions (u, ..) to a file.

Remember, depending on the character of a certain state, the psi^(atomic 
sphere) could sometimes be only a small fraction of the total psi.

> 
> Best Regards,
> Amit Chauhan
> 
> On Sat, Apr 9, 2022 at 2:01 PM Peter Blaha <pblaha at theochem.tuwien.ac.at 
> <mailto: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
>      >
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>     -- 
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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at