[Wien] regarding mbJ pot

[tran at theochem.tuwien.ac.at]

It can be much more difficult to converge calculations with MBJ than
with GGA. So, in the input file case.inm you have to use PRATT and use
a small mixing factor (e.g., 0.1).

On Fri, 26 Aug 2011, AJAY SINGH VERMA wrote:

> 
> 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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