<DIV><FONT size=2>
<P>Dear Prof. Blaha and Wien users;</P>
<P>The case I'm trying has 4 inequivalent</P>
<P>atoms. When I'm doing calculations of</P>
<P>X-ray spectra for the first 2 atoms</P>
<P>txspec works with no problems. The</P>
<P>program txspec fails when I'm trying</P>
<P>the 3rd and the 4th atom:</P>
<P>Start INITXSPEC</P>
<P>INIT_XSPEC - done</P>
<P>0.00u 0.02s 0:00 22% 0+4k 7+19io 0pf+0w</P>
<P>Start TETRA</P>
<P>LEGAL END TETRA</P>
<P>0.26u 0.13s 0:00 90% 0+10k 110+61io 0pf+0w</P>
<P>Start TXSPEC</P>
<P>forrtl: severe (64): input conversion error, unit 20, file /home/users3/cmt/gotsis/wien2k/KH2PO4/KH2PO4.struct</P>
<P>cannot read in txspec</P>
<P>0.04u 0.03s 0:00 58% 0+6k 16+27io 3pf+0w</P>
<P>> stop error txspec xspec.def</P>
<P>0.35u 0.22s 0:00 78% 0+8k 133+115io 3pf+0w</P>
<P>On the other hand, the manual example</P>
<P>TiC (which I tested extensively) has</P>
<P>2 atoms. It looks like, I should</P>
<P>change dimensioning parameters and</P>
<P>recompile in order txspec to work for</P>
<P>cases with more than 2 atoms. Is this</P>
<P>the cause of the failure? If yes, then </P>
<P>which parameter in txspec specifies </P>
<P>number of atoms?</P>
<P>Regards,</P>
<P>Harry Gotsis</P></FONT></DIV><p>
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