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<P><BR>Thank you! I did run the x lapw2 -c- qtl first.</P></DIV>
<DIV></DIV>>Hello,
<DIV></DIV>>
<DIV></DIV>>Probably I can't help much, just 2 notes:
<DIV></DIV>>
<DIV></DIV>>1. Simplest stupid guess: did you calculate
<DIV></DIV>>
<DIV></DIV>>x lapw2 -band -qtl -c (Calculate partial charges ("qtl"-file))
<DIV></DIV>>
<DIV></DIV>>before editing *.insp file and running spaghetti?
<DIV></DIV>>
<DIV></DIV>>2. I know one paper somehow related to your subject: Wichert et al. Phys.
<DIV></DIV>>Stat. Sol. 215, 751 (1999).
<DIV></DIV>>
<DIV></DIV>>Regards,
<DIV></DIV>>
<DIV></DIV>>Lukasz
<DIV></DIV>>
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