[Wien] init_lapw problem of a surface structure

[Peter Blaha]

The error must have occurred earlier (already at nn, or at symmetry). Your struct file
is not ok, and my guess is that you neglected some errors coming up at one of the
previous steps.

Am 04.01.2012 07:17, schrieb archieve mail:
> Dear Blaha,
>
>      I have a question about the init_lapw of a surface structure.
>
>      When init_lapw, it failed to generate in2_st file while kgen, with following error message.
> ---------------------------------------------------------------------------------------------------------------------------------
> LSTART ENDS
> 0.3u 0.0s 0:02.31 16.4% 0+0k 0+1544io 0pf+0w
> -----> continue with kgen or edit the test.inst file and rerun lstart (c/e)
> c
> -----> in  test.in1_st  select   RKmax ( usually 5.0 - 9.0 )
> -----> in  test.in2_st  select   LM's, GMAX and Fermi-Energy method
>  >   inputfiles prepared    (13:31:45)
>  >   kgen    (13:31:45) forrtl: severe (24): end-of-file during read, unit 20, file /home/yhzhao/work/GeTe/111/surface/test/test.struct
> Image              PC                Routine            Line        Source
> kgen               0000000000489BEA  Unknown               Unknown  Unknown
> kgen               0000000000488765  Unknown               Unknown  Unknown
> kgen               000000000045F866  Unknown               Unknown  Unknown
> kgen               0000000000450D65  Unknown               Unknown  Unknown
> kgen               0000000000450521  Unknown               Unknown  Unknown
> kgen               000000000041C209  Unknown               Unknown  Unknown
> kgen               00000000004038E0  Unknown               Unknown  Unknown
> kgen               000000000040320C  Unknown               Unknown  Unknown
> libc.so.6          00002AF6D7F7BEFF  Unknown               Unknown  Unknown
> kgen               0000000000403109  Unknown               Unknown  Unknown
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/yhzhao/wien2k11/kgen kgen.def   failed
> ---------------------------------------------------------------------------------------------------------------------------------
>
> I'm look forward to hear from you.
>
> Best,
>
> Yonghong Zhao
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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