[Wien] init_lapw problem of a surface structure

[Peter Blaha]

What means "you cannot find any errors before".

x nn
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
.....

Just accet (take) the new case.struct_nn

Am 04.01.2012 09:36, schrieb archieve mail:
> Dear Blaha,
>
>     Thanks for your quick reply.
>
>     In fact this struct file is generated by init_lapw from the attached file "surface.struct", which is
> just (111) supercell of GeTe with NaCl structure. If there is no vacuum, sgroup will recognise it as
> NaCl structure. However, present of vacuum in the slab, surface.struct will reduced by sgroup to
> the previous attached file, and then give errors while kgen. I cannot find any errors before it.
>
> Thanks a lot.
>
> Yonghong Zhao
>
> On Wed, Jan 4, 2012 at 4:26 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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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>
>     --
>
>                                           P.Blaha
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>             FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>     Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>    WWW: http://info.tuwien.ac.at/__theochem/ <http://info.tuwien.ac.at/theochem/>
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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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