[Wien] Continue from my previous mail on Ghostband error

Tue Feb 4 19:30:30 CET 2020

Dear sir,
Thank you very much for your suggestions.
I have again simulated with -7.0Ry separation energy and encountered the
same error in first cycle. For this calculation, the parent material is
NaFeSnO4 which is an anti-ferromagnetic material confirmed experimentally.
The anti-ferromagnetic nature arises due to antiparallel spin orientation
of Fe atoms, distributed in two different 4c sites. Each of these 4c sites
are equally shared by Fe and Sn atom. In this case, we have broken symmetry
using vasp and run spin-polarized calculation with GGA+U scheme. For Fe
atoms we have taken Ueff=6eV. The case.inst for this simulation is as
follows;
Na
Ne 1
3,-1,0.5  N
3,-1,0.5  N
Na
Ne 1
3,-1,0.5  N
3,-1,0.5  N
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
Sn
Kr 5
4, 2,2.0  N
4, 2,2.0  N
4,-3,3.0  N
4,-3,3.0  N
5,-1,1.0  N
5,-1,1.0  N
5, 1,1.0  N
5, 1,1.0  N
5,-2,0.0  N
5,-2,0.0  N
Sn
Kr 5
4, 2,2.0  N
4, 2,2.0  N
4,-3,3.0  N
4,-3,3.0  N
5,-1,1.0  N
5,-1,1.0  N
5, 1,1.0  N
5, 1,1.0  N
5,-2,0.0  N
5,-2,0.0  N
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N
Sn
Kr 5
4, 2,2.0  N
4, 2,2.0  N
4,-3,3.0  N
4,-3,3.0  N
5,-1,1.0  N
5,-1,1.0  N
5, 1,1.0  N
5, 1,1.0  N
5,-2,0.0  N
5,-2,0.0  N
Sn
Kr 5
4, 2,2.0  N
4, 2,2.0  N
4,-3,3.0  N
4,-3,3.0  N
5,-1,1.0  N
5,-1,1.0  N
5, 1,1.0  N
5, 1,1.0  N
5,-2,0.0  N
5,-2,0.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
****
****         END of input (instgen_lapw)
Is this approach wrong? If wrong, then kindly help me to break the symmetry
so that I could get some meaningful result.
Thanks in advance
With regards

On Tue, Feb 4, 2020 at 9:33 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> Several other points:
> 1) It appears that you did not to follow the standard initiation. Your
> atom positions have errors, for instance atom 2 is
> ATOM  -2: X=0.77850183 Y=0.75000002 Z=0.15072562  and should be
> ATOM  -2: X=0.77850183 Y=0.75000000 Z=0.15072562
> This can matter. With this corrected Wien will (properly) switch axes to
> put the mirror down z.
>
> 2) It looks like you used a non-standard energy in lstart, to avoid core
> leaking. These are warnings, and you should not adjust too much
> particularly when you have a complex structure with (perhaps) inaccurate
> atomic positions. I suggest just using -7, your use of -10 (?) was not
> needed.
>
> 3) Beware that Vasp can reduce symmetry inappropriately. I would start of
> with the published Pnma symmetry and occupy one of the Fe sites and one of
> the Sn sites.
>
> 4) You will need to look into the magnetism. I don't know if this is
> ferromagnetic or anti-ferromagnetic. If the later you will need to break
> the symmetry appropriately (carefully).
>
> 5) I doubt that you will get meaningful results unless you use either
> -eece or +U for the Fe sites.
>
> On Tue, Feb 4, 2020 at 9:25 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
> wrote:
>
>> Does the problem happen in the first scf cycle or later on ???
>>
>> If it is later, make sure :NEC01 is ok in the scf fle.
>>
>> Check case.scf1 to see where the actual E-parameters for atom 5 l=2 are.
>> If the E-parameters for APW and for the LO are too close ---> ghostbands
>>
>>
>> Are you sure you need the Sn-s semicore states ??
>>
>>
>>
>> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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-- 
Yours Sincerely
------------------------
Biswajit Mandal
PhD Research Scholar
Department of Physics
IIT Patna
Bihta, Patna-801103
INDIA
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