[Wien] Some questions about wavefunctions (2)

Thank you very much for your nice comment, Blaha and Gavin :) Can I have some more questions...? (about ALM) == [case.almblm] IF(MODUS.EQ.'ALM ') then WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname write(24,*) jatom,nem

[Wien] Some questions about wavefunctions

The wf is written als psi(r)_k = Sum(K) c_K exp(iKr) So obviously the 3 numbers are the K-vectors (full reciprocal space lattice vectors) and the number is the corresponding c_K coefficient. This c_K is here just a real number, sumetimes it could be a complex number. and of course the c_K is diff

[Wien] Some questions about wavefunctions

Dear WIEN2k users, Can I ask you some questions about wavefunctions? I hope to calculate some properties using the informations of wavefunctions. If I could understand the format of wavefunctions, I will be able to make a simple program to calculate some properties I want. There were good message

[Wien] Some questions about wavefunctions

Regarding Q4, I have an answer for you, but it may not be entirely correct. Based on previous discussions on the mailing list: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html http://zeus.theochem.t