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....you must run x joint with option 6 and get the plasma frequency then<BR>
you run x joint again with option 4. After that, you run x kram with<BR>
the plasma frequency and intraband contribution to get the optical properties.<BR><BR>
best,<BR>
Jailton<BR>
<BR>> Date: Fri, 12 Sep 2008 15:34:50 -0400<BR>> From: alazicki@ciw.edu<BR>> To: wien@zeus.theochem.tuwien.ac.at<BR>> Subject: Re: [Wien] How to specify intraband contributions in case.injoint, case.inkram<BR>> <BR>> Thanks very much for your help!<BR>> <BR>> I have tried changing the number of columns in case.inop and <BR>> case.injoint to 1:<BR>> <BR>> ___case.inop___<BR>> 200000 1 number of k-points, first k-point<BR>> -9.0 3.0 Emin, Emax for matrix elements<BR>> 1 number of choices (columns in *outmat) - 0: MME into case.mme<BR>> 1 Re xx<BR>> 3 Re zz<BR>> OFF ON/OFF writes MME to unit 4<BR>> <BR>> [I have also tried deleting line 5]<BR>> <BR>> ___case.injoint___<BR>> 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL <BR>> BANDINDEX<BR>> 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<BR>> eV : output units eV / ryd / cm-1<BR>> 6 : SWITCH<BR>> 1 : NUMBER OF COLUMNS<BR>> 0.1 0.1 0.1 : BROADENING (FOR DRUDE MODEL - switch 6,7 -<BR>> ONLY)<BR>> <BR>> [I have also tried leaving the number of columns here equal to 2 on line 5]<BR>> <BR>> ___case.inkram___<BR>> 0.1 Gamma: broadening of interband spectrum<BR>> 0.0 energy shift (scissors operator)<BR>> 1 add intraband contributions? yes/no: 1/0<BR>> 5.8146 plasma frequencies (from joint, opt 6)<BR>> 0.20 Gammas for Drude terms<BR>> <BR>> and I have the same problem when executing x kram. <BR>> <BR>> I have tried 2 columns in case.inop and case.injoint, and listing 2 <BR>> plasma frequencies in case.inkram this way:<BR>> <BR>> ___case.inkram___<BR>> 0.1 Gamma: broadening of interband spectrum<BR>> 0.0 energy shift (scissors operator)<BR>> 1 add intraband contributions? yes/no: 1/0<BR>> 5.8146 5.8146 plasma frequencies (from joint, opt 6)<BR>> 0.20 Gammas for Drude terms<BR>> <BR>> and I have the same problem when executing x kram.<BR>> <BR>> Any further advice?<BR>> Best,<BR>> Amy<BR>> <BR>> <BR>> <BR>> <BR>> Jailton Almeida wrote:<BR>> > Dear Amy,<BR>> > <BR>> > For crystals having cubic symmetry one only needs to calculate the<BR>> > optical properties along one direction. So, I see no reason to<BR>> > have two components in case.inop file. If you do so, you should have<BR>> > 2 plasma frequencies in the case.inkram file. This is the reason the <BR>> > program<BR>> > crashes.<BR>> > <BR>> > Best regards,<BR>> > Jailton<BR>> ><BR>> > > Date: Fri, 12 Sep 2008 15:03:54 -0400<BR>> > > From: alazicki@ciw.edu<BR>> > > To: wien@zeus.theochem.tuwien.ac.at<BR>> > > Subject: [Wien] How to specify intraband contributions in <BR>> > case.injoint, case.inkram<BR>> > ><BR>> > > Dear Wien users<BR>> > ><BR>> > > I am attempting to calculate intraband contributions to optical<BR>> > > properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for<BR>> > > the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a<BR>> > > problem. Everything runs fine when I calculate the interband<BR>> > > contributions (SWITCH 4 in line 4 of case.injoint) but when I use <BR>> > SWITCH<BR>> > > 6 for intraband contributions the KRAM program crashes immediately. I<BR>> > > have searched the archives, read the userguide and FAQs, found at least<BR>> > > one person with what appears to be the identical problem<BR>> > > <BR>> > (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html)<BR>> > > which was unresolved in the list. I am sure it must be something simple<BR>> > > I am missing but I'm a bit of a beginner and can’t see what.<BR>> > ><BR>> > ><BR>> > > The process I followed is as follows:<BR>> > ><BR>> > > 1) executed run_lapw<BR>> > ><BR>> > > 2) set 200000 kpts (4720 irreducible)<BR>> > ><BR>> > > 3) edited case.in2 to read:<BR>> > ><BR>> > > FERMI (TOT,FOR,QTL,EFG,FERMI)<BR>> > > -9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<BR>> > > TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<BR>> > > 0 0 4 0 4 4 6 0 6 4<BR>> > > 12.00 GMAX<BR>> > > NOFILE FILE/NOFILE write recprlist<BR>> > ><BR>> > > 4) executed run_lapw -s lapw1 -e lcore<BR>> > ><BR>> > > 5) edited case.inop to read:<BR>> > ><BR>> > > 200000 1 number of k-points, first k-point<BR>> > > -9.0 3.0 Emin, Emax for matrix elements<BR>> > > 2 number of choices (columns in *outmat) - 0: MME into case.mme<BR>> > > 1 Re xx<BR>> > > 3 Re zz<BR>> > > OFF ON/OFF writes MME to unit 4<BR>> > ><BR>> > > [Emin, Emax from case.in1]<BR>> > ><BR>> > > 6) executed x optic<BR>> > ><BR>> > > 7) edited case.injoint to read:<BR>> > ><BR>> > ><BR>> > > 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX<BR>> > > 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<BR>> > > eV : output units eV / ryd / cm-1<BR>> > > 6 : SWITCH<BR>> > > 2 : NUMBER OF COLUMNS<BR>> > > 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -<BR>> > > ONLY)<BR>> > ><BR>> > > [upper band index from bottom of case.output2]<BR>> > ><BR>> > > 8) executed x joint<BR>> > ><BR>> > > 9) edited case.inkram to read:<BR>> > ><BR>> > > 0.1 Gamma: broadening of interband spectrum<BR>> > > 0.0 energy shift (scissors operator)<BR>> > > 1 add intraband contributions? yes/no: 1/0<BR>> > > 5.8146 plasma frequencies (from joint, opt 6)<BR>> > > 0.20 Gammas for Drude terms<BR>> > ><BR>> > > [plasma frequency from case.outputjoint]<BR>> > ><BR>> > > 10) executed x kram, it immediately crashes with this error:<BR>> > ><BR>> > > forrtl: severe (64): input conversion error, unit 10, file<BR>> > > /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint<BR>> > > Image PC Routine Line Source<BR>> > > kram 0000000000449FBF Unknown Unknown Unknown<BR>> > > kram 000000000044849E Unknown Unknown Unknown<BR>> > > kram 000000000042D0FC Unknown Unknown Unknown<BR>> > > kram 0000000000408C12 Unknown Unknown Unknown<BR>> > > kram 0000000000408873 Unknown Unknown Unknown<BR>> > > kram 0000000000417457 Unknown Unknown Unknown<BR>> > > kram 0000000000402BDD MAIN__ 82 kram.f<BR>> > > kram 00000000004026AA Unknown Unknown Unknown<BR>> > > libc.so.6 000000359151C4BB Unknown Unknown Unknown<BR>> > > kram 00000000004025EA Unknown Unknown Unknown<BR>> > > 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<BR>> > > error: command /home/alazicki/WIEN2k/kram kram.def failed<BR>> > ><BR>> > ><BR>> > > The output files from optic and joint appear fine except case.intra is<BR>> > > empty (?).<BR>> > ><BR>> > ><BR>> > > Other problems:<BR>> > ><BR>> > > The case.sumrules file is always empty for me (when using switch 4 in<BR>> > > case.injoint and successfully running KRAM). Under what conditions<BR>> > > should we get something written there?<BR>> > ><BR>> > > Is it just me or does it take about 5 minutes to perform a search of <BR>> > the<BR>> > > archives? It would be nice if we could get a better search engine <BR>> > somehow.<BR>> > ><BR>> > > Thank you very much for any advice!<BR>> > ><BR>> ><BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > Receba GRÁTIS as mensagens do Messenger no seu celular quando você <BR>> > estiver offline. Conheça o MSN Mobile! Crie já o seu! <BR>> > <http://mobile.live.com/signup/signup2.aspx?lc=pt-br><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > Wien@zeus.theochem.tuwien.ac.at<BR>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> > <BR>> <BR><BR><br /><hr />Instale a Barra de Ferramentas com Desktop Search e ganhe EMOTICONS para o Messenger! <a href='http://www.msn.com.br/emoticonpack' target='_new'>É GRÁTIS!</a></body>
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