[Wien] init_lapw problem of a surface structure

[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>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             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
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