[Wien] Error while doing AFM calculation

[413119008 at nitt.edu]

sir,
     I have searched in the mailiing list and tried the solution given  
in that.Still error occured.I got eroor only after some 21 cycle and  
for atom 10 L=2.While giving run using normal cell i was not able to  
even start the scf cycle.






Quoting Laurence Marks <laurence.marks at gmail.com>:

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119008 at nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>                    I have a R-3m compound.While making super cell its
>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to change
>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into this. I
>> have also attached the struct file with this.I extended the super cell
>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values for
>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
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