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

[Peter Blaha]

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