[Wien] regarding mbJ pot

[AJAY SINGH VERMA]

You are right, forget to change the change the name.Thank  you Sir
But i want to kw that is it now necessary to have energy converged as i tried it 1st  for only one step showing nt converged, further i dont specify the no. of steps but still it shows (energy in SCF NOT CONVERGED) after 40 steps, Is 40 steps are taken as default? whether i need to give more no. of steps ? and if yes then, where i have to modify 
I checked my result with the non converged energy, means and gap it is perfectly well ( Is this is right ?) 
Thank u once again :-)
Regards 
Ajay
> Date: Thu, 25 Aug 2011 16:32:20 +0200
> From: tran at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] regarding mbJ pot
> 
> It seems that the file znse.vrespsum (which contains the kinetic energy 
> density) is empty. Have you created the file znse.inm_vresp which is
> necessary?
> 
> On Thu, 25 Aug 2011, AJAY SINGH VERMA wrote:
> 
> > 
> > Respected Sir,
> > i tried to use mbJ potential as given in the UG but at the last step i.e when we run the scf cycle after changing index no to 50 in case.in0_grr it gives the following error,
> > Please help
> > asverma at asverma-desktop:~/Desktop/pankaj/znse$ run_lapw -NI -i 1
> > hup: Command not found.
> >  LAPW0 END
> > forrtl: severe (24): end-of-file during read, unit 28, file /home/asverma/Desktop/pankaj/znse/znse.vrespsum
> > Image              PC        Routine            Line        Source             
> > lapw0              0812876D  Unknown               Unknown  Unknown
> > lapw0              08127CE5  Unknown               Unknown  Unknown
> > lapw0              080E41F8  Unknown               Unknown  Unknown
> > lapw0              080B271A  Unknown               Unknown  Unknown
> > lapw0              080B203B  Unknown               Unknown  Unknown
> > lapw0              080C7E11  Unknown               Unknown  Unknown
> > lapw0              0806672D  MAIN__                    648  lapw0.F
> > lapw0              080482A1  Unknown               Unknown  Unknown
> > lapw0              081339B0  Unknown               Unknown  Unknown
> > lapw0              08048161  Unknown               Unknown  Unknown
> > 
> > >   stop error
> > asverma at asverma-desktop:~/Desktop/pankaj/znse$ 
> > Thank you
> > Ajay
> >  		 	   		  
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