[Wien] How to specify intraband contributions in case.injoint, case.inkram

Fri Sep 12 23:52:13 CEST 2008

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