[Wien] Error in Lapw1 using mBJ

[tran at theochem.tuwien.ac.at]

It could be that this problem occurs because the potential is
"crazy". For the moment, what I can suggest is to check that the
setup of the mBJ calculation was done correctly. Also, try to see
what does happen if you start the mBJ calculation with
case.clmsum (and case.clmup/dn) from a previous PBE calculation.

On Thu, 10 May 2012, Masood Yousaf wrote:

> Thank you for your responce.
> 
> It happens at first iteration also When I choose the reduction to 5% then the file is executed successfully with the same parameters .
> Kindly suggest me what to do ?
> 
> Ragards 
> 
> Masood
> 
> 
> 
> 
> >________________________________
> > From: "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
> >Sent: Thursday, May 10, 2012 9:52 PM
> >Subject: Re: [Wien] Error in Lapw1 using mBJ
> > 
> >When does it occur? Directly at the 1st iteration or later? 
> >
> >On Thu, 10 May 2012, Masood Yousaf wrote:
> >
> >> Dear Users
> >> 
> >> I am having problem in executing a file with mBJ. Fallowing error comes in Lapw1. Kindly guide me how to correct this error
> >> 
> >> Error in LAPW1
> >>  'SELECT' - no energy limits found for L= 0                                    
> >>  'SELECT' - E-bottom -200.00000   E-top -200.00000   
> >> 
> >> Thank you all
> >> Masood
> >> 
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> >