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, 413119...@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.ma...@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 <413119...@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.ma...@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 <413119...@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@zeus.theochem.tuwien.ac.at
>>
>>
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