[Wien] kram NaN output

[Iglesias Roberto]

Dear Torsten
 
Thank you very much for your answer. No, in fact emin was set to -9.0 and emax to 4.0 in both case.in2c and case.inso files. Should I repeat the optics calculation with exactly the same energy ranges?
 
Kind regards
 
Roberto
 
 

________________________________

De: wien-bounces at zeus.theochem.tuwien.ac.at en nombre de Torsten Andersen
Enviado el: jue 26/10/2006 17:40
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] kram NaN output



Dear Roberto,

is your energy range in case.in1(c) and case.inso consistent with the
range below, i.e., is there a max energy of 7 Ry?

Best regards,
Torsten Andersen.

Roberto Iglesias wrote:
> Hello all!
>
> I posted this problem related to the use the OPTICS package some time ago now. Since then, I've been trying to
> run a different spin polarized case, namely, fcc Ni. This is the sequence:
>
> This is the sequence I followed:
>
> 1) runsp_lapw -so
>
> 2) x kgen (with 11000 k points, then 834 k points in the IBZW)
>
> 3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of 0.000 in TETRA
>
> 4) runsp_lapw -so -s lapw1 -e lcore
>
> 5) Modify case.inop:
> -------------------------case.inop-----------------------
> 834 1        number of k-points, first k-point
> -5.0 7.0      Emin, Emax for matrix elements
> 3             number of choices (columns in *symmat)
> 1             Re xx
> 3             Re zz
> 7             Im xy
> OFF
> ---------------------------------------------------------
>
> 6) x opticc -so -up
>
> The resulting case.symmatup file has about 27 MB.
>
> 7) Modify case.injoint
> -----------------------case.injoint----------------------------------
> 1   30                  : LOWER,UPPER,upper-valence BANDINDEX
> -5.0000 0.00100 5.0000  : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV                      : output units eV / ryd
> 4                       : SWITCH
> 3                       : NUMBER OF COLUMNS
> 0.1 0.1 0.3             : BROADENING (FOR DRUDE MODEL - switch 6,7)
> ---------------------------------------------------------------------
>
> 8) x joint -up
>
> 9) Edit case.inkram
> -----------------------case.inkram----------------------------------
>   0.1    Gamma: broadening of interband spectrum
>    0.0    energy shift (scissors operator)
>    0      add intraband contributions? yes/no: 1/0
>   12.60   plasma frequencies  (from joint, opt 6)
>    0.20   Gammas for Drude terms
> --------------------------------------------------------------------
>
> 10) x kram -up
>
>
> And it ran OK, but the ouput is again not right: the files case.epsilonup,
> case.sigmakup, case.refractionup, case.reflectivityup, case.absorpup, and case.elossup
> all have NaN column values for all energies. And case.sumrules is empty.
>
>
> I don't know if this problem is due to an error in my in* files, I may be trying to do something illegal or
> impossible and this could be the response of the package to that situation.
>
> I'm really stuck with this and would greatly appreciate your comments.
>
> Cheers
>
> Roberto
>
>
>
>
>
>
> Roberto Iglesias wrote:
>
>>Hi!
>>
>>Following up my previous post this morning, I got a case.jointup file with only non-zero values corresponding
>>to the interval between the emin and emax energies I had written in case.injoint. I suppose this is as it
>>should be.
>>Then I've tried to run KRAM. For that purpose, I used the following case.inkram file:
>>
>>-----------------------------------------------------------------------
>>   0.1    Gamma: broadening of interband spectrum
>>   0.0    energy shift (scissors operator)
>>   0      add intraband contributions? yes/no: 1/0
>>  12.60   plasma frequencies  (from joint, opt 6)
>>   0.20   Gammas for Drude terms
>>-----------------------------------------------------------------------
>>
>>I executed x kram -up and everything seemed to be fine. But, to my surprise, the files case.epsilonup,
>>case.sigmakup, case.refractionup, case.reflectivityup, case.absorpup, and case.elossup, all have NaN column
>>values for all energies. Not to mention case.sumrules, which is empty.
>>I've been searching through the mailing list, but have not found anything similar posted before. Any
>>suggestion is welcome.
>>
>>Regards
>>
>>Roberto
>>
>>_______________________________________________
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>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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>

--
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de <http://cmt.physik.uni-kl.de/>     http://www.physik.uni-kl.de/
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