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

Mon Sep 15 15:50:55 CEST 2008

Dear Jailton,
Thanks VERY much for taking the time to walk me through this!  
Everything works well now when I change the number of columns to 1 and 
delete line 5 in case.inop, change the number of columns to 1 in 
case.injoint, put one plasma frequency in case.inkram and then follow 
the procedure you suggest for running x joint and x kram.
Best,
Amy

Jailton Almeida wrote:
> ....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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