[Wien] kram NaN output

[Roberto Iglesias]

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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