<div dir="ltr">Dear Prof. Stefaan and Blaha<div>Thank you for your reply. </div><div>Actually I have to reduce separation energy to -8.5 Ry because core leakage issue was appearing with Ge.</div><div><br></div><div>If I focus on Co, the useful information is:</div><div><br></div><div><b>Magnetic moment </b></div><div>
<p> VASP WIEN2K</p>
<p>Co1 2.530 :MMI001: = 2.35929
</p>
<p>Co2 -2.530 :MMI002: = -2.35900</p><p><b>Core states </b><br></p><p> VASP WIEN2K</p><p>VRHFIN = Co: d8 s1 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state</p><p> 1S -557.761897 -557.761629 1.00 1.00 1.0000 T</p><p> 2S -66.048914 -65.934880 1.00 1.00 1.0000 T</p><p> 2P* -57.314278 -57.228799 1.00 1.00 1.0000 T</p><p> 2P -56.225866 -56.137902 2.00 2.00 1.0000 T</p><p> 3S -7.605100 -7.363843 1.00 1.00 0.9968 F</p><p> 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F</p><p> 3P -4.866118 -4.631354 2.00 2.00 0.9909 F</p><p> 3D* -0.699000 -0.490964 2.00 2.00 0.8948 F</p><p> 3D -0.684578 -0.477338 3.00 0.00 0.9053 F</p><p> 4S -0.423921 -0.381223 1.00 1.00 0.1768 F</p><p><br></p><p>If I use -6 Ry as the separation energy then core states are</p><p> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state</p><p> 1S -557.761897 -557.761629 1.00 1.00 1.0000 T</p><p> 2S -66.048914 -65.934880 1.00 1.00 1.0000 T</p><p> 2P* -57.314278 -57.228799 1.00 1.00 1.0000 T</p><p> 2P -56.225866 -56.137902 2.00 2.00 1.0000 T</p><p> 3S -7.605100 -7.363843 1.00 1.00 0.9968 T</p><p> 3P* -5.003328 -4.767091 1.00 1.00 0.9917 F</p><p> 3P -4.866118 -4.631354 2.00 2.00 0.9909 F</p><p> 3D* -0.699000 -0.490964 2.00 2.00 0.8948 F</p><p> 3D -0.684578 -0.477338 3.00 0.00 0.9053 F</p><p> 4S -0.423921 -0.381223 1.00 1.00 0.1768 F</p><p>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.</p><p>Kind Regards</p></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Sep 14, 2015 at 5:16 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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.<br>
<br>
PS: In addition, I'd make sure that the basic "electronic structure" is identical (magnetic moments, DOS, bands, ...)<span class=""><br>
<br>
On 09/14/2015 04:07 PM, Stefaan Cottenier wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
<br>
First guess (assuming everything is numerically converged): do you<br>
consider the same electrons as valence electrons both in vasp and wien2k<br>
? It could happen that a 'semicore' state is taken as valence in wien2k<br>
and core in vasp. As long as the EFG contribution of these states are<br>
small, wien2k and vasp will show no differences. But if you hit a<br>
crystal structure where these states have a larger EFG contribution,<br>
then the differences will show up.<br>
<br>
You can find out whether or not this is the case by (1) explicitly<br>
taking the same core/valence assignment in both codes, or (2) examining<br>
the contribution to the EFG of all different oribitals (or regions of<br>
the DOS). See <a href="http://www.wien2k.at/reg_user/faq/efg2.pdf" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/faq/efg2.pdf</a> (top of page 9)<br>
for the procedure to follow in wien2k.<br>
<br>
No warranty, just a guess...<br>
<br>
Stefaan<br>
<br>
<br>
Op 14/09/2015 om 15:53 schreef Muhammad Sajjad:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Users<br>
<br>
I run some test calculations for EFG values for different compounds<br>
(Sc2O3, In, SmCo5). Their EFG values (computed with VASP) are in<br>
agreement with that of previous values. Then I computed the EFG values<br>
with WIEN2K and are in strong agreement with previous as well as VASP<br>
values.<br>
<br>
<br>
But the EFG values for anti-ferromagnetic Ba2CoGe2O7 do not agree with<br>
that of VASP values (no previous study available). Actually for Ge and<br></span>
O they agree *but for Co and Ba WIEN2K computed values are almost<br>
double*. Could you please guide me where the problem is? I am drawing<span class=""><br>
a table containing the EFG values and also attaching the structure file.<br>
<br>
WIEN2K calculated values<br>
<br>
<br>
<br>
VASP calculated values<br>
<br></span>
V_zz (V/m^2 )<span class=""><br>
<br>
Co1 13.22<br>
<br>
Co2 13.20<br>
<br>
Ba -15.02<br>
<br>
Ge 7.49<br>
<br>
O1 9.32<br>
<br>
O2 9.93<br>
<br>
O3 9.42<br>
<br>
<br>
<br></span>
V_zz (V/m^2 )<div><div class="h5"><br>
<br>
Co1 5.97<br>
<br>
Co2 5.97<br>
<br>
Ba -8.55<br>
<br>
Ge 7.54<br>
<br>
O1 9.73<br>
<br>
O2 10.35<br>
<br>
O3 9.00<br>
<br>
<br>
<br>
<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
<br>
<br>
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</div></div></blockquote><div><div class="h5">
<br>
--<br>
Stefaan Cottenier<br>
Center for Molecular Modeling (CMM) &<br>
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Ghent University<br>
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<br>
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<br>
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<br>
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<br>
</div></div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
</div>