<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:10pt"><DIV>Thank you Prof.Blaha.<BR></DIV>
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<B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Peter Blaha <pblaha@theochem.tuwien.ac.at><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Tue, 21 June, 2011 6:24:27 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien] optical properties<BR></FONT><BR>Hard to say anything.<BR>Your description looks perfectly ok and if in these steps no error occurred, it should be ok.<BR><BR>Check the details of the error in lapw2, maybe this helps further.<BR><BR>Am 21.06.2011 13:52, schrieb SHAMEEM BANU:<BR>> Dear WIEN2k users,<BR>><BR>> I am using WIEN2k version 8. I am going to update to version 11.1.<BR>><BR>> Using version 8, I have come across several research publications. So I tried to calculate the optical propertiesof GaAs for which I used the structure file given by this
version.<BR>> After fixing RMT, I did init_lapw and run_lapw . After running these two I saved the files and then I did initso_lapw. ( *no inversion symmetry was noted*)The two files case.inso<BR>> and case.in1were created. *Case.in1 was empty* and case.inso was not empty.<BR>> I edited case.inso and I performed run_lapw -so. This stopped with error.<BR>><BR>> The error given is:<BR>><BR>> *L2main -QTL-B error<BR>> *<BR>><BR>> My inputs for *case.inso* are given below.<BR>><BR>> WFFIL<BR>> 4 0 0<BR>> -10.0000 1.50000<BR>> 0 0 1<BR>> 0<BR>> 0<BR>><BR>> I am a beginner in using WIEN2k and so It will be very useful to me if anyone helps me in overcoming this problem in running OPTIC.<BR>><BR>> Thanking you in advance.<BR>><BR>> Banu<BR>><BR>> <<A href="http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle"
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target=_blank>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><BR>-- <BR><BR> P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: <A href="mailto:blaha@theochem.tuwien.ac.at" ymailto="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</A> WWW: <A href="http://info.tuwien.ac.at/theochem/" target=_blank>http://info.tuwien.ac.at/theochem/</A><BR>--------------------------------------------------------------------------<BR>_______________________________________________<BR>Wien mailing list<BR><A href="mailto:Wien@zeus.theochem.tuwien.ac.at"
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