[Wien] Error while doing AFM calculation

[Gavin Abo]

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices 
(thus your R-3m might be effected by it).

The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

If you are using gfortran to compile WIEN2k, I also have the nn patch 
for WIEN2k 21.1 at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html

So you will probably want to try the newer 21.1 version.  If the error 
still happens in 21.1 and it from a setup issue (case.struct or 
init_lapw) then perhaps it could be caused by computer hardware 
differences (e.g., RAM, storage space, etc.) or a compiler difference.  
Some of the older ifort versions of Parallel Studio compilers caused 
data issues because of a memory leak [1] or I/O problems [2].

I haven't heard any issues from WIEN2k compiled with ifort versions of 
oneAPI but have not used it myself as I have been using gfortran.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html

On 9/16/2021 1:29 AM, 413119008 at nitt.edu wrote:
> 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
>>> >>
>>> >>
>>> >> _______________________________________________
>>> >> Wien mailing list
>>> >> Wien at zeus.theochem.tuwien.ac.at
>>> >>
>>> >>
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>>>
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>>> >>
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>>> >>