[Wien] kram NaN output
Roberto Iglesias
roberto.iglesias at psi.ch
Fri Oct 27 09:41:30 CEST 2006
Dear Torsten
Thanks a lot for your advice! I set emax to 4.0 in case.inop and left emin as -5.0. I left in case.injoint the
default Emin, dE, Emax, which were 0.000, 0.0001 and 1.000, respectively. With that, I had no more NaN's in my
optics files, which is great!
However, if I change this Emin and Emax in case.injoint to the values I had in case.inop, that is, -5.0 and
4.0, respectively, the NaN's reappear again. The explanation about the energy window that should be used in
case.injoint is absent in the UG and I don't really know how to set those values properly. would anybody be
willing to give some further advice on this subject?
Thanks in advance!
Roberto
Torsten Andersen wrote:
> 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
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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/
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
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