[Wien] problem in" x kram"

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Apr 25 07:33:05 CEST 2013

something wrong in case.inkram.
Use the defaults.

Am 24.04.2013 19:57, schrieb ben abdallah houda:
> Dear users,
> I am trying to calculate magneto-optic properties. I performed all the steps in the corresponding calculations, but I encountered a problem when running x kram. In fact, I
> modified the file. inkram adding plasma frequencies calculated by x joint (with option 6 and after it changed with option 4 for calculating x kram). Performing x Kram, I
> found the following message:
> xx
> zz
> xy
>    Energy units:  [eV]
>    Lorentzian broadening with gamma:   1.000000000000000E-002  [eV]
> 1001  data points
> WARNING: Gamma has been redefined to  1.361000000000000E-002
>    since your E-grid (case.injoint) was too crude
> ENERGY INCREMENT:   1.361000000000000E-002
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/houda/WIEN2k/GaMnAsP_ferro/GaMnAsP_ferro.inkram
> Image              PC        Routine            Line        Source
> kram               080A2DDD  Unknown               Unknown  Unknown
> kram               080A2361  Unknown               Unknown  Unknown
> kram               08075682  Unknown               Unknown  Unknown
> kram               08050202  Unknown               Unknown  Unknown
> kram               0804FE8C  Unknown               Unknown  Unknown
> kram     08062EB3  Unknown               Unknown  Unknown
> kram               0806197D  Unknown               Unknown  Unknown
> kram               0804DBF6  MAIN__                    177  kram.f
> kram               08049F99  Unknown               Unknown  Unknown
> libc.so.6          40075C2E  Unknown               Unknown  Unknown
> 0.002u 0.000s 0:00.10 0.0%0+0k 1576+0io 7pf+0w
> error: command   /home/houda/wien2packages/kram kram.def   failed
> I have not understood the message. Can anyone help me solve this problem knowing that I am in the final stage of my work. Thank you in advance for your cooperation.
> Dr. Houda Ben Abdallah
> Physics Departement, Faculty of Science, Tunis. TUNISIA
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at

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