[Wien] Extracting wave functions

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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