Hi Prof. Blaha and wien user I am using Wien2k 10 and calculating optical properties. I calculate the TiC optic with 72 kpoint (just for checking) and than change switch to 6 in TiC.injoint and find plasma frequency in TiC.outputjoint =2.97 But when I do same for Si with 72kpoint , its gives 0.000 plasma frequency. how I find the plasma frequency for Si. any response in important for me. thanks in advance Y. Saeed Lecturer / Research Associate Department of Physics GC University, Faisalabad, Pakistan Cell:+92 345 4041865 Off: +92 41 9201372 Fax: +92 41 9200671 Email: yasir_saeed54321 at yahoo.com Web : www.gcuf.edu.pk/
________________________________ From: Peter Blaha <[email protected]> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Tue, June 21, 2011 9:26:05 AM Subject: Re: [Wien] A problem in running SCF The attached struct file looks completely wrong. atom 29 ???? Z=0 ?? The sphere sizes (and probably the distances between atoms) are all impossible. Am 20.06.2011 07:18, schrieb leila moazzami: > Dear Peter Blaha ,WIEN users > > I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15 *for >attached structure(57 atoms) . Also I ran *SCF , *But it took long time and >passed 28 cycle with > unimaginable fiuctuation as fallowing. > > Cycle ETEST , CTEST > > 2 20.85 ,0 .156 > > 3 9.74 ,0.185 > > 4 23.04,0.179 > > 5 8.356,0.164 > > 6 5.96,0.170 > > 7 6.722,0.201 > > 8 5.844,0.164 > > 9 4.786,0..163 > > 10 0.7082,0.165 > > 11 2.219,0.172 > > 12 */_54.76_/* ,0.22 > > 13 _*/134.14/*_*/,/*0.312 > > 14 79.95,0.145 > > 15 71.48,0.164 > > 16 31.42,0.163 > > 17 15.840,0.17 > > 18 5.612,0.163 > > 19 5.814,0.162 > > 20 4.285,0.1663 > > 21 2.814,0.1662 > > 22 2.166,0.162 > > 23 1.694,0.165 > > 24 */_229.758_/*,0327 > > 25 114.431, 0.169 > > 26 127.58 ,0.153 > > 27 */_183.26_/* , 0.43 > > 28 102.81,0.134 > > And stopped with this error *?L 2 main-QTL-B Error* > > *Cp: can not stat ?.in.tmp?: No such file or directory* > > *Rm: can not remove?.in.tmp?: No such file or directory* > > *Rm: can not remove?.in.tmp1?: No such file or directory* > > *Stop error?* > > Even I changed _mixing factor_ 0.2 to 0.5 but it doesn?t work any more. > > Thank you for answering all question patiently. > > With the best regards > > L . Moazzami > > ** > > ** > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/2f6bc2ac/attachment.htm>
