[Wien] Help

[Kadkhodazadeh, Shima]

Hi,
I am using Wien2k_08.1. I'd like to calculate the optical properties of
GaAs using the OPTIC function in Wien. I have run the calculations
without including the interband transitions and it is fine but when I
include the interband contributions, the programme crashes at the Kram
stage. I think the reason for it is that when the interband
contributions are included the eps1 and eps2 outputs of joint are no
longer valid and hence Kram crashes. This is the procedure that I have
followed:
 
 1) run_lapw 
   
  2) x kgen (with 20000 k points)
   
  3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of
0.000 in TETRA
   
  4) x lapw1
   
  5) x lapw2
   
  6) Modify case.inop:
   
  99999 1       number of k-points, first k-point
   
  0.0 2.2       Emin, Emax for matrix elements
   
  2             number of choices (columns in *outmat) - 0: MME into
case.mme
   
  1             Re xx
   
  3             Re zz
   
  OFF           ON/OFF   writes MME to unit 4
   
  7)  x opticc
   
  8)  Modify case.injoint
   
  1  9999 9999           : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
   
   0.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
   
  eV                            : output units  eV / ryd  / cm-1
   
  6                        : SWITCH
   
  2                        : NUMBER OF COLUMNS
   
  0.1  0.1  0.3             : BROADENING (FOR DRUDE MODEL - switch 6,7
-ONLY
   
  9) x joint
   
  10) Modify case.inkram
   
  11) It crashes immediately giving the error message:
 
    forrtl: severe (64): input conversion error, unit 10,      file
/home/sk701/Wien2k/GaAs_12-02-08/GaAs_12-02-08.joint
Image              PC                Routine            Line
Source             
kram               000000000044BE97  Unknown               Unknown
Unknown
kram               000000000044A25E  Unknown               Unknown
Unknown
kram               000000000042E274  Unknown               Unknown
Unknown
kram               00000000004094E3  Unknown               Unknown
Unknown
kram               000000000040914C  Unknown               Unknown
Unknown
kram               0000000000418218  Unknown               Unknown
Unknown
kram               0000000000402CD0  Unknown               Unknown
Unknown
kram               000000000040272A  Unknown               Unknown
Unknown
libc.so.6          00002AAAAAE4B5AA  Unknown               Unknown
Unknown
kram               000000000040266A  Unknown               Unknown
Unknown
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /usr/local/wien2k_new/kram kram.def   failed
 
I have searched through the mailing list and other people seemed to have
had the same problem but I couldn't find an answer to anyone's problem
posted on the list. I have run the calculations for TiC as well but the
same problem occurs. I would appreciate your suggestions on how to solve
this problem.
Regards,
Shima
 
 

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