[Wien] kram NaN output and absorption spectra
Iglesias Roberto
roberto.iglesias at psi.ch
Tue Oct 31 08:29:19 CET 2006
Thank you very much for the explanation, Peter!! Now I'm able to run the optics calculations to the end.
I'm trying to reproduce the results found in the literature for fcc Ni as a test (for instance: Oppeneer et al, PRB 45, 10924 (1992); Guo PRB 55, 11619 (1997); Kunes et al, PRB 64, 174417 (2001); Kunes and Oppeneer, PRB 67, 024431 (2003)). In all these cases, it seems that in order to get the L2 and L3 x-ray absorption spectra a different lorentzian broadening is applied to the two peaks. I wonder how this can be done with Wien2k, since in case.inkram there is only one Gamma parameter for the whole spectrum Lorentzian broadening...or am I missing anything?.
Besides, and I know I might be asking too much from you here, in PRB 64, 174417 (2001) the absorption coefficients for left and right circularly polarized light are directly proportional to the imaginary part of the corresponding refractive indices. These are in turn calculated from the diagonal and off-diagonal terms of the permittivity tensor, both of them complex quantities, through the expression n±2=exx± exy. So the root of a complex number has to be evaluated. My question is if any of the quantities in the case.refraction file is useful to find the value of n±. The extinction coefficient is given there for each diagonal or off-diagonal term of the permittivity tensor, and this would help me to get the complex n, but I don't see how it would help in getting n±. And I would have to use directly the real and imaginary parts of both exx and exy contained in case.epsilon.
I would really appreciate it if someone could give me any advice and confirm (or not) my reasoning. Thanks in advance!
Roberto
________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at en nombre de Peter Blaha
Enviado el: lun 30/10/2006 11:29
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] kram NaN output
In case.injoint you define by emin,de,emax an Energygrid for your
optical properties like epsilon2,...
Of course, ONLY POSITIVE ENERGIES are meaning full (these energies refer
to the difference between a conduction and valence band state) and
correspond to the energy of the absorbed light in your measurement (and
of course your light cannot have negative energy...)
Roberto Iglesias schrieb:
> Hello all!
>
> I've tested different values for emin and emax in case.injoint, and whenever emin is negative, I have again
> the NaN's in the output optics files. The value of emax can be set higher than the original value in case.inop
> and nothing strange happens...well, without looking into the physics of it, I mean, I have numbers which I can
> plot in the optics output files. It seems that a negative value of emin in case.injoint is forbidden for some
> reason I'm missing.
>
> By the way, the case.sumrules file keeps being empty, but this is due to the fact that I'm using all the time
> switch 4 in joint, am I right?
>
> Regards
>
> Roberto
>
>
> Roberto Iglesias wrote:
>> 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
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> 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://cmt.physik.uni-kl.de/> http://www.physik.uni-kl.de/
>>>> _______________________________________________
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>>>>
>>>>
>>>>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW:
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