[Wien] (no subject)

[Peter Blaha]

It seems you have "activated" runsp_lapw  in the optimize.job script, which is ok.

But I do not understand why you have    2   dstart  calls and not 3 ???

And you have to find more info (error files ?) about the problem.

Make sure, your steps between different volumes are not too large.

Am 28.03.2013 23:07, schrieb Mourad Karima:
>   Dear all
>
>
>
> I have done the optimization of antiferromagnetic calculation  but Ifound the error ; please help me to resolve this problem
>
>
>
>
>
> Invalid null command.
> FORTRAN STOP DSTART ENDS
> 21.6u 0.0s 3:01.98 11.9% 0+0k 3264+15712io 14pf+0w
> Invalid null command.
> FORTRAN STOP DSTART ENDS
> 21.6u 0.0s 2:32.88 14.1% 0+0k 560+15712io 1pf+0w
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 2    ETEST: 0   CTEST: 0
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 3    ETEST: 0   CTEST: 0
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 4    ETEST: 3.5883945000000000   CTEST: .3203587
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 5    ETEST: .2121380000000000   CTEST: .1623899
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 6    ETEST: .0997755000000000   CTEST: .1544762
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 7    ETEST: .0256975000000000   CTEST: .0254993
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 8    ETEST: .0138755000000000   CTEST: .0188288
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 9    ETEST: .0040795000000000   CTEST: .0110860
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
> in cycle 10    ETEST: .0017220000000000   CTEST: .0115956
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  ORB   END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW1 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP  LAPW2 END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP LAPWDM END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  CORE  END
> Invalid null command.
> FORTRAN STOP  MIXER END
>
>>   stop
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved under LaO2_vol__-8.0
> Invalid null command.
> FORTRAN STOP DSTART ENDS
> 17.0u 0.0s 1:53.65 15.0% 0+0k 3752+14544io 15pf+0w
> Invalid null command.
> FORTRAN STOP DSTART ENDS
> 17.0u 0.0s 1:54.89 14.9% 0+0k 520+16256io 1pf+0w
> hup: Command not found.
> Invalid null command.
> FORTRAN STOP  LAPW0 END
>
>
> ** Address Error **
>
>
> End of diagnostics
>
>
>>   stop error
> ERROR status in LaO2_vol___0.0
>
>
>
>
>
>
>
>
>
>
> 		
> w2web © luitz.at
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------