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 <[email protected]
<mailto:[email protected]>> 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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected]
<mailto:[email protected]> WIEN2k: http://www.wien2k.at
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Phone: +43-1-58801-165300 Email: [email protected]
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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