[Wien] Kram for intraband transitions

Kamil Klier ( Faculty/Staff - Professor Emeritus ) kk04 at lehigh.edu
Wed Nov 26 04:10:36 CET 2014


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


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