[Wien] How to specify intraband contributions in case.injoint, case.inkram
Amy Lazicki
alazicki at ciw.edu
Fri Sep 12 21:34:50 CEST 2008
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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