[Wien] Error while doing AFM calculation

[413119008 at nitt.edu]

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks <laurence.marks at gmail.com>:

> Why could you not start the base cell? That suggests something very wrong
> with what you are doing.
> 1) What version of Wien2k are you using?
> 2) How are you setting up the spins?
> 3) What RKMAX, k-points?
> 4) What functional?
> 5) Have you adjusted any parameters from the defaults (I hope not)?
>
> _____
> 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 Wed, Sep 15, 2021, 05:14 <413119008 at nitt.edu> wrote:
>
>> 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
>> > http://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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>> >>
>> >>
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