[Wien] Kram for intraband transitions

[Gavin Abo]

See the following posts:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07876.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01102.html

On 11/25/2014 8:10 PM, Kamil Klier ( Faculty/Staff - Professor Emeritus 
) wrote:
> Dear Colleagues,
>
> In the attempt to calculate intra-band transitions, e.g. using switch 
> 6 in *.injoint and option 1 in *.inkram, [Wien2k-14.2, Cu metal with 
> TETRA 101.000], crashes occur in the kram program of the optic 
> sequence, as:
>
> ------------------------------------------------------------------------------------ 
>
>  OPTIC END
> JOINT DOS END
> forrtl: severe (64): input conversion error, unit 10, file 
> /work/kklier/Cu-opt-nosp/Cu-opt-nosp.joint
> Image              PC                Routine Line        Source
> kram               0000000000486E6D  Unknown Unknown  Unknown
> kram               0000000000485975  Unknown Unknown  Unknown
> kram               000000000043F090  Unknown Unknown  Unknown
> kram               000000000040B1BA  Unknown Unknown  Unknown
> kram               000000000040A9B0  Unknown Unknown  Unknown
> kram               0000000000421356  Unknown Unknown  Unknown
> kram               0000000000403423  MAIN__ 83  kram.f
> kram               0000000000402E6C  Unknown Unknown  Unknown
> libc.so.6          0000003221C1D9C4  Unknown Unknown  Unknown
> kram               0000000000402D79  Unknown Unknown  Unknown
> ------------------------------------------------------------------------------------ 
>
>
> The kram program reads input from the file *.joint generated by 
> preceding program joint, cf. line 83 of kram.f.  However, the 1st line 
> in the *.joint file (generated using switch 6) is missing. This does 
> not happen when switch 4 is used in *.injoint.
>
> When the file *.joint, generated with switch 6 in *.injoint, is edited 
> by hand by inserting the 1st line, kram does produce the intra-band 
> absorption.
>
> Is there a bug in the sequence x optic / x joint / x kram with switch 
> 6, or can you advise for another user's remedy?
>
> Kamil Klier
> Lehigh University