[Wien] init_lapw problem of a surface structure
Zhiyong Zhu
zhiyong.zhu at kaust.edu.sa
Wed Jan 4 10:11:45 CET 2012
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:
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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/**
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