[Wien] X-ray spectra

[Harry Gotsis]

Dear Prof. Blaha and Wien users;

The case I'm trying has 4 inequivalent

atoms. When I'm doing calculations of

X-ray spectra for the first 2 atoms

txspec works with no problems. The

program txspec fails when I'm trying

the 3rd and the 4th atom:

Start INITXSPEC

INIT_XSPEC - done

0.00u 0.02s 0:00 22% 0+4k 7+19io 0pf+0w

Start TETRA

LEGAL END TETRA

0.26u 0.13s 0:00 90% 0+10k 110+61io 0pf+0w

Start TXSPEC

forrtl: severe (64): input conversion error, unit 20, file /home/users3/cmt/gotsis/wien2k/KH2PO4/KH2PO4.struct

cannot read in txspec

0.04u 0.03s 0:00 58% 0+6k 16+27io 3pf+0w

> stop error txspec xspec.def

0.35u 0.22s 0:00 78% 0+8k 133+115io 3pf+0w

On the other hand, the manual example

TiC (which I tested extensively) has

2 atoms. It looks like, I should

change dimensioning parameters and

recompile in order txspec to work for

cases with more than 2 atoms. Is this

the cause of the failure? If yes, then 

which parameter in txspec specifies 

number of atoms?

Regards,

Harry Gotsis


		
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