[Wien] Error in init_lapw

[Paresh Chandra Rout]

Thank you very much sir for the kind reply .

On Tue, Sep 22, 2015 at 3:37 PM, pieper <pieper at ifp.tuwien.ac.at> wrote:

> Dear Paresh,
>
> your initial .struct is almost certainely wrong. The WARNINGs from nn
> indicate that you put two different atoms at the same locations, probably
> by entering them into equivalent crystalografic positions. Take nn's
> WARNINGs seriously: your calculations will almost certainely crash if
> already nn has problems. At least your calculations will be meaningless if
> you don't understand its complaints since in that case you don't understand
> what the structure the program works with looks like.
>
> Start a new case in a fresh directory. Correct your structure, and inspect
> it with your favorite viewer (perhaps with xcrysden as recommended in the
> user guide). When it looks ok try nn again.
>
> Best luck,
>
> Martin
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
>
> Am 22.09.2015 09:12, schrieb Paresh Chandra Rout:
>
>> Dear all,
>> I am facing a warning message while setting   nn-bondlength  as
>> follows
>> nn (12:18:17)  specify nn-bondlength factor: (usually=2) [and
>> optionally dlimit, dstmax (about
>>   1.d-5, 20)]
>> 2
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>
>> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>
>> NN created a new Bi2FeReO6_G-type.struct_nn file .
>>
>> But when I use Old case.struct file I am able to enter into the next
>> step . But when I accept to use the new case.struct case it is just
>> get stuck there giving the error message as follows
>>  forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine
>>      Line        Source
>> nn                 000000000040779C  MAIN__
>>        396  nn.f
>> nn                 000000000040312C  Unknown
>>     Unknown  Unknown
>> libc.so.6          0000003F57A1ED5D  Unknown
>>   Unknown  Unknown
>> nn                 0000000000403029  Unknown
>>     Unknown  Unknown
>> 0.022u 0.002s 0:06.38 0.3% 0+0k 0+480io 0pf+0w
>> error: command   /home/paresh/Downloads/WIEN2k_14.2/nn nn.def
>> failed
>>  n stop error n
>>
>>  I am proceeding with the old case.struct file . Is there any problem
>> if I use old case.struct file for the calculation ? If yes kindly give
>> me some direction  to resolve the above problem .
>> Any help would be highly appreciated .
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scholar
>> Indian Institute of Science Education and Research Bhopal
>>
>>
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