<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><font><font style="font-family: times new roman,new york,times,serif; font-size: 12px; color: rgb(0, 0, 255);" color="#0000ff" face="times new roman, new york, times, serif" size="2">Hi Prof. Blaha and wien user<br>I am using Wien2k 10 and calculating optical properties.<br>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<br>But when I do same for Si with 72kpoint , its gives 0.000 plasma frequency.<br>how I find the plasma frequency for Si.<br>any response in important for me.<br>thanks in advance</font></font><div> </div>Y. Saeed<br>Lecturer / Research Associate<br>Department of Physics<br>GC University, Faisalabad, Pakistan<br>Cell:+92 345 4041865<br>Off: +92 41 9201372<br>Fax: +92 41 9200671<br>Email: yasir_saeed54321@yahoo.com<br><span>Web : <a target="_blank" href="http://www.gcuf.edu.pk/">www.gcuf.edu.pk/</a></span><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><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, June 21, 2011 9:26:05 AM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] A problem in running SCF<br></font><br>
The attached struct file looks completely wrong.<br><br>atom 29 ???? Z=0 ??<br><br>The sphere sizes (and probably the distances between atoms) are all impossible.<br><br><br>Am 20.06.2011 07:18, schrieb leila moazzami:<br>> Dear Peter Blaha ,WIEN users<br>><br>> 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<br>> unimaginable fiuctuation as fallowing.<br>><br>> Cycle ETEST , CTEST<br>><br>> 2 20.85 ,0 .156<br>><br>> 3 9.74 ,0.185<br>><br>> 4 23.04,0.179<br>><br>> 5 8.356,0.164<br>><br>> 6 5.96,0.170<br>><br>> 7 6.722,0.201<br>><br>> 8 5.844,0.164<br>><br>> 9 4.786,0..163<br>><br>> 10 0.7082,0.165<br>><br>> 11 2.219,0.172<br>><br>> 12 */_54.76_/* ,0.22<br>><br>> 13 _*/134.14/*_*/,/*0.312<br>><br>> 14 79.95,0.145<br>><br>> 15
71.48,0.164<br>><br>> 16 31.42,0.163<br>><br>> 17 15.840,0.17<br>><br>> 18 5.612,0.163<br>><br>> 19 5.814,0.162<br>><br>> 20 4.285,0.1663<br>><br>> 21 2.814,0.1662<br>><br>> 22 2.166,0.162<br>><br>> 23 1.694,0.165<br>><br>> 24 */_229.758_/*,0327<br>><br>> 25 114.431, 0.169<br>><br>> 26 127.58 ,0.153<br>><br>> 27 */_183.26_/* , 0.43<br>><br>> 28 102.81,0.134<br>><br>> And stopped with this error *“L 2 main-QTL-B Error*<br>><br>> *Cp: can not stat ‘.in.tmp’: No such file or directory*<br>><br>> *Rm: can not remove’.in.tmp’: No such file or directory*<br>><br>> *Rm: can not remove’.in.tmp1’: No such file or directory*<br>><br>> *Stop error”*<br>><br>> Even I changed _mixing factor_ 0.2 to 0.5 but it doesn’t work any more.<br>><br>> Thank you for answering all question patiently.<br>><br>> With the best
regards<br>><br>> L . Moazzami<br>><br>> **<br>><br>> **<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><span>> <a target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><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 ymailto="mailto:blaha@theochem.tuwien.ac.at"
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