[Wien] Continue from my previous mail on Ghostband error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Feb 4 20:45:00 CET 2020
The ghostbands are for Sn-d states.
The case.in1 file shows 2 lines for the d-states, a shallow LO for
semicore + APW for valence.
I asked you, what the actual energies in case.scf1 are. Without this, I
can only speculate that the E-LO and E-APW are too close together for Sn-d.
My suggestion is to increase the E-parameter for all Sn-d from 0.3 to
eg. 1.3 and rerun the scf cycle.
When this works, restore the original 0.3 value after a couple of
iterations.
Am 04.02.2020 um 20:28 schrieb Laurence Marks:
> 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
> <biswajit.mandal095 at gmail.com <mailto:biswajit.mandal095 at gmail.com>> 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
> <laurence.marks at gmail.com <mailto: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
> <mailto: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 <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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