[Wien] kram NaN output

[Torsten Andersen]

Dear Roberto,

Since emax determines the highest band energy, you should probably 
repeat the optics with a reduced upper cutoff value.

Best regards,
Torsten.



Iglesias Roberto wrote:
> 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
>>>
>>>_______________________________________________
>>>Wien mailing list
>>>Wien at zeus.theochem.tuwien.ac.at
>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> 
> 
> --
> 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/
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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