....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!> > >> >> >> >
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