[Wien] mBJ conflicts with SO?

[Peter Blaha]

mBJ and SO should work.

The messages
 > 'LAPW0' - case.grr file not present, which is requred for mBJ
and
 > forrtl: severe (64): input conversion error, unit 11, file 
/home//lapw/NiO-test4/NiO-test4.r2v

comes probably because you did not do all mBJ initialization steps 
properly as specified in the UG.


Am 12.02.2012 04:56, schrieb bruce.tian:
> Dear all:
>
> I try to calculate AFMII-type NiO with mBJ potetial including SO.
> However mBJ potential seems to conflict with SO.
>
> 1. After spin-polarized calculation, give up antiferromagnetic
> calculation and do mBJ calculation. Everything is ok. But when I include
> the SO case.grr not found are reported. Error message like following:
>
> Error in LAPW0
> 'LAPW0' - case.grr file not present, which is requred for mBJ
>
> What is the problem?
>
> 2. Alternately I did SO first after spin-polarized calculation without
> antiferromagnetic calculation. Then I calculate with mBJ potential. This
> time at the step: runsp_lapw -NI -i 1 I got error message like following:
>
> runsp_lapw -NI -i 1
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
>   LAPW1 END
>   LAPW2 END
>   LAPW2 END
>   CORE  END
>   CORE  END
>   MIXER END
>   MIXER END
>
>  >   energy in SCF NOT CONVERGED
>
> If one ignore the message and continue calculation in SCF following
> error message can be found:
>
> hup: Command not found.
>   LAPW0 END
> forrtl: severe (64): input conversion error, unit 11, file /home//lapw/NiO-test4/NiO-test4.r2v
> Image              PC        Routine            Line        Source
> lapw0              08153AE9  Unknown               Unknown  Unknown
> lapw0              08152865  Unknown               Unknown  Unknown
> lapw0              0810D621  Unknown               Unknown  Unknown
> lapw0              080DBEE6  Unknown               Unknown  Unknown
> lapw0              080DB751  Unknown               Unknown  Unknown
> lapw0              080F3892  Unknown               Unknown  Unknown
> lapw0              080F121E  Unknown               Unknown  Unknown
> lapw0              0807D807  MAIN__                   1662  lapw0.F
> lapw0              0804A694  Unknown               Unknown  Unknown
> libc.so.6          411A4BD6  Unknown               Unknown  Unknown
> lapw0              0804A5A1  Unknown               Unknown  Unknown
>
>>    stop error
>
> What is the problem?
>
> In both calculation 100 k-points are used.
>
> Thanks!
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671