[Wien] init_lapw problem of a surface structure
archieve mail
yhzhao.mail at gmail.com
Wed Jan 4 10:21:05 CET 2012
Sure. It is the same situation.
Yonghong
2012/1/4 Zhiyong Zhu <zhiyong.zhu at kaust.edu.sa>
> Dear Prof. Blaha,
> Dear Dr. Zhao,
>
> Maybe there is indeed a bug in the init_lapw.
>
> Please find attached an example.
>
> I am running the calculations using wien2k_11.1 on Fedora (version
> 2.6.30.9-90.fc11.x86_64).
>
> When I run init_lapw (or init_lapw -b), the script is stopped at "x kgen"
> by an error:
> ==================================
> LSTART ENDS
> 2.951u 0.241s 0:07.71 41.3% 0+0k 0+0io 0pf+0w
> -----> continue with kgen or edit the ti.inst file and rerun lstart (c/e)
>
> -----> in ti.in1_st select RKmax ( usually 5.0 - 9.0 )
> -----> in ti.in2_st select LM's, GMAX and Fermi-Energy method
> > inputfiles prepared (11:56:31)
> > inputfiles for lapw1c/2c prepared, no inversion present (11:56:31)
>
> stop error: Required file ti.struct not found
> ==================================
>
> Then I find that the .struct file is blank and no content is found in it.
>
>
> However, when I use the init_lapw from wien2k_09, then everything
> is fine and no error shows up.
>
>
>
> Best Regards,
> Zhiyong Zhu
>
>
>
>
>
>
> On Wed, Jan 4, 2012 at 11:47 AM, 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
>>> ------------------------------**__----------------------------**
>>> --__--------------
>>>
>>> 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 <blaha at theochem.tuwien.ac.at>> WWW: http://info.tuwien.ac.at/__
>>> **theochem/ <http://info.tuwien.ac.at/__theochem/> <
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>>> >
>>> ------------------------------**__----------------------------**
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>>> >
>>>
>>>
>>>
>>>
>>>
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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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>
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