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<DIV>It looks still to be more logical if we let to be generated case.inst only by struc generator due to the general structure of Wien2k code which consists of 3 parts: i) Struct Generator (SG), ii) Initialization, iii) Self Consistent Field (SCF).</DIV>
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<DIV>If we generate case.struct using w2web then we will have the default case.inst too, and if we copy the case.sturct from somewhere why we must not copy case.inst as well or at least generate it (paying a little price to keep the general stucture of the code).</DIV>
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<DIV>Saeid.</DIV>
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<DIV><BR><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.ac.be></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> Sometimes one needs to change case.inst, so it would not be a very good<BR>task for init_lapw.<BR><BR>I agree with Kevin's suggestion (his line runs instgen only when there is NO<BR>case.inst present yet).<BR><BR>Stefaan<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV></DIV><p>
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