how to analyze point group symmetry of a specific KS orbital from WAVECAR?

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bsmile · #1 Post by **bsmile** » Tue Jan 15, 2013 7:21 pm

The problem composes of two questions,

(1) what's the exact structure of WAVECAR, and how to read a specific KS orbital from WAVECAR?
(2) what each component in a given KS orbital correspond to? (should be k, orbital etc, but what's the ordering?)

Thanks a lot for your kind help!

bsmile · #2 Post by **bsmile** » Wed Jan 16, 2013 8:12 pm

I looked a bit into the code and here is some inforomation, the relevant information are in INWAV_FAST and OUTWAV subroutines. The reading sequence is

READ(12,REC=1,ERR=200) RDUM,RISPIN,RTAG
for each spin and kpoints,
READ(12,REC=IREC,ERR=230) RNPL,VKPT, & (W%CELTOT(J,K,ISP),W%FERTOT(J,K,ISP),J=1,MIN(WDES%NB_TOT,NBANDF))
for each band,
READ(12,REC=IREC,ERR=240) (CW2(I),I=1,NPLREAD)

maartendft · #3 Post by **maartendft** » Thu Jan 17, 2013 8:18 pm

I can recommend the following code to plot wavefunctions from WAVECAR:

http://www.andrew.cmu.edu/user/feenstra/wavetrans/

I don't know if this is what you need, but the source code might give more insight into the structure of the WAVECAR-file.