[Wien] Diference in EFG values
Muhammad Sajjad
sajjadpu at gmail.com
Tue Sep 15 13:39:36 CEST 2015
Dear Prof. Stefaan and Blaha
Thank you for your reply.
Actually I have to reduce separation energy to -8.5 Ry because core leakage
issue was appearing with Ge.
If I focus on Co, the useful information is:
*Magnetic moment *
VASP WIEN2K
Co1 2.530 :MMI001: = 2.35929
Co2 -2.530 :MMI002: = -2.35900
*Core states *
VASP
WIEN2K
VRHFIN = Co: d8 s1
E-up(Ry) E-dn(Ry) Occupancy q/sphere
core-state
1S -557.761897 -557.761629 1.00 1.00
1.0000 T
2S -66.048914 -65.934880 1.00 1.00
1.0000 T
2P* -57.314278 -57.228799 1.00 1.00
1.0000 T
2P -56.225866 -56.137902 2.00 2.00
1.0000 T
3S -7.605100 -7.363843 1.00 1.00
0.9968 F
3P* -5.003328 -4.767091 1.00 1.00
0.9917 F
3P -4.866118 -4.631354 2.00 2.00
0.9909 F
3D* -0.699000 -0.490964 2.00 2.00
0.8948 F
3D
-0.684578 -0.477338 3.00 0.00
0.9053 F
4S
-0.423921 -0.381223 1.00 1.00
0.1768 F
If I use -6 Ry as the separation energy then core states are
E-up(Ry) E-dn(Ry) Occupancy q/sphere
core-state
1S -557.761897 -557.761629 1.00 1.00
1.0000 T
2S -66.048914 -65.934880 1.00 1.00
1.0000 T
2P* -57.314278 -57.228799 1.00 1.00
1.0000 T
2P -56.225866 -56.137902 2.00 2.00
1.0000 T
3S -7.605100 -7.363843 1.00 1.00
0.9968 T
3P* -5.003328 -4.767091 1.00 1.00
0.9917 F
3P -4.866118 -4.631354 2.00 2.00
0.9909 F
3D* -0.699000 -0.490964 2.00 2.00
0.8948 F
3D
-0.684578 -0.477338 3.00 0.00
0.9053 F
4S
-0.423921 -0.381223 1.00 1.00
0.1768 F
According to my understanding, core-state with tag F are valence states. AM
I right? If yes then why it is taking 3P states as valence states? The
valence electrons for Co are 3d7, 4s2.
Kind Regards
On Mon, Sep 14, 2015 at 5:16 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> And of course, make sure that the same DFT functionals are used (not
> comparing DFT+U and DFT alone. This could explain the differences on Co.
>
> PS: In addition, I'd make sure that the basic "electronic structure" is
> identical (magnetic moments, DOS, bands, ...)
>
> On 09/14/2015 04:07 PM, Stefaan Cottenier wrote:
>
>>
>> First guess (assuming everything is numerically converged): do you
>> consider the same electrons as valence electrons both in vasp and wien2k
>> ? It could happen that a 'semicore' state is taken as valence in wien2k
>> and core in vasp. As long as the EFG contribution of these states are
>> small, wien2k and vasp will show no differences. But if you hit a
>> crystal structure where these states have a larger EFG contribution,
>> then the differences will show up.
>>
>> You can find out whether or not this is the case by (1) explicitly
>> taking the same core/valence assignment in both codes, or (2) examining
>> the contribution to the EFG of all different oribitals (or regions of
>> the DOS). See http://www.wien2k.at/reg_user/faq/efg2.pdf (top of page 9)
>> for the procedure to follow in wien2k.
>>
>> No warranty, just a guess...
>>
>> Stefaan
>>
>>
>> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:
>>
>>> Dear Users
>>>
>>> I run some test calculations for EFG values for different compounds
>>> (Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in
>>> agreement with that of previous values. Then I computed the EFG values
>>> with WIEN2K and are in strong agreement with previous as well as VASP
>>> values.
>>>
>>>
>>> But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with
>>> that of VASP values (no previous study available). Actually for Ge and
>>> O they agree *but for Co and Ba WIEN2K computed values are almost
>>> double*. Could you please guide me where the problem is? I am drawing
>>> a table containing the EFG values and also attaching the structure file.
>>>
>>> WIEN2K calculated values
>>>
>>>
>>>
>>> VASP calculated values
>>>
>>> V_zz (V/m^2 )
>>>
>>> Co1 13.22
>>>
>>> Co2 13.20
>>>
>>> Ba -15.02
>>>
>>> Ge 7.49
>>>
>>> O1 9.32
>>>
>>> O2 9.93
>>>
>>> O3 9.42
>>>
>>>
>>>
>>> V_zz (V/m^2 )
>>>
>>>
>>> Co1 5.97
>>>
>>> Co2 5.97
>>>
>>> Ba -8.55
>>>
>>> Ge 7.54
>>>
>>> O1 9.73
>>>
>>> O2 10.35
>>>
>>> O3 9.00
>>>
>>>
>>>
>>>
>>> Kind Regards
>>> Muhammad Sajjad
>>> Post Doctoral Fellow
>>> KAUST, KSA.
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>> --
>> Stefaan Cottenier
>> Center for Molecular Modeling (CMM) &
>> Department of Materials Science and Engineering (DMSE)
>> Ghent University
>> Technologiepark 903
>> BE-9052 Zwijnaarde
>> Belgium
>>
>> http://molmod.ugent.be
>> http://www.ugent.be/ea/dmse/en
>> email:stefaan.cottenier at ugent.be
>>
>> my conference talks on Youtube:http://goo.gl/P2b1Hs
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
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>>
>>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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> --------------------------------------------------------------------------
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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