[Wien] Continue from my previous mail on Ghostband error

Laurence Marks laurence.marks at gmail.com
Tue Feb 4 20:28:43 CET 2020 

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> 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>
> 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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-- 
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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