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

[Jailton Almeida]

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!
http://mobile.live.com/signup/signup2.aspx?lc=pt-br
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080912/554a0b83/attachment.html