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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