[Wien] Problems in the 1st step of the SCF cycle of mBj

[eitel at iflysib.unlp.edu.ar]

   Dear Prof. Blaha,

I carefully followed the suggestions, but nothing improved, I ran  
another material and the result was exactly the same. The problem  
appears when I run the mBJ cycle and apparently due the the change in  
case.in0 of the value 13 for 28. I am sending you the struct file.

   best

  Eitel

PS: I am using the 12.1 version.


Peter Blaha <pblaha at theochem.tuwien.ac.at> ha escrito:

> Most likely the calculation of the mBJ potential on some grid-points in
> the interstitial has failed.
>
> This could come from:
> i) a bad starting (incorrect/incompatible case.vsp, case.vresp and
> clmsum files).
> ii) since you have a structure with huge vacuum region or very heave  
>  atoms ???
> iii) lousy convergence parameters (too small RKmax, GMAX, FFTW-grid in
> case.in0),...
> iv) a problem in our bBJ routines (possible, but now rather unlikely)
>
> Can you run mBJ in other cases ?
>
> Restore the PBE calc and run a few PBE cycles, rm *.bro*, retry mBJ.
>
> increase FFTW-mesh in case.in0
>
> If nothing helps, you need to send me the specific case and I have to
> test it myself.
>
> Am 23.08.2012 15:12, schrieb eitel at iflysib.unlp.edu.ar:
>> Dear Wien users,
>>
>> I have had problems when I try to run the cycle mBJ, on in the first
>> iteration, the error is:
>>
>>  LAPW0 END
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine            Line        Source
>> lapw0              0000000000404F58  c3fft_1_                  119
>> fftpack_helpers.f
>> lapw0              0000000000411EC1  fftpack_mp_c3fft_         397
>> fft_modules.F
>> lapw0              000000000047B3ED  vresp_                    106  vresp.F
>> lapw0              00000000004913E8  xcpot3_                   147
>> xcpot3.F
>> lapw0              00000000004582D9  MAIN__                   1935  lapw0.F
>> lapw0              0000000000403CEC  Unknown               Unknown  Unknown
>> libc.so.6          00002B57EE0B7EFF  Unknown               Unknown  Unknown
>> lapw0              0000000000403BE9  Unknown               Unknown  Unknown
>>
>>>  stop error
>>
>> can someone tell me what is the origin for this error?
>>
>>   Thanking in advance.
>>
>>   Eitel Peltzer
>>
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>>
>
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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