If it is in the first cycle, this is a nasty problem that arises because
the initial density is not always very good. I think you are going to
have to adjust (by hand) the RMTs until you find something which avoids
this problem. Later you can use expand_rmt_lapw (which works for changes
as well) to adjust. My hunch is to use a larger RMT for Sn, e.g.
setrmt case -a Na:2.0,Fe:1.9,Sn:2.0,O:1.7
cp case.struct_setrmt case.struct
(replace "case" by whatever"). Then run "x lstart ; x dstart ; x dstart
-up ; x dstart -dn" and try again. So long as you can get past the first
interaction you will be up and running.
N.B., Peter may have some other ideas.
On Tue, Feb 4, 2020 at 12:30 PM Biswajit Mandal
<[email protected] <mailto:[email protected]>> wrote:
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
<[email protected] <mailto:[email protected]>> 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
<[email protected]
<mailto:[email protected]>> 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 <http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI
<http://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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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI
<http://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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