[Wien] init_lapw problem of a surface structure

archieve mail yhzhao.mail at gmail.com
Wed Jan 4 09:56:37 CET 2012


I mean that with reduced.struct, there is no errors. For surface.struct,
init_lapw will change it to reduced.struct after several nn and sgroup.

Best,

Yonghong

On Wed, Jan 4, 2012 at 4:47 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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 <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
>>    ------------------------------**__----------------------------**
>> --__--------------
>>
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> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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