Dear Martin Gmitra,
Some time ago, we had some comments about this issue in the mailing
list. Please, take a look at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html
. Nevertheless, your specific questions should be answered by more
experienced users/developers.
Hi,
Sorry, I have no idea what the SO splitting of those previous
calculations has been.
In order to get an estimate, compare the partial charges of those
splitted states. If there is a slight change in hybridization with
slightly modified s,p,d character of the two atoms, it may explain
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Hi,
Sorry,
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote:
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer.
Did you mean?
TOT EX_LDA EC_PBE VX_MBJ VC_PBE
What does it mean if one takes ?
TOT EX_PBE EC_PBE VX_MBJ VC_PBE
Thanks,
Martin
On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
Yes, I'm using recent v14.2.
On 2/6/15, t...@theochem.tuwien.ac.at
Look into the UG (lapw0).
One can now not only specify a shortcut for a particular functional
(VXC_MBJ), but also Ex, Ec, Vx and Vc individually.
You can specify whatever you want for Ex and Ec, but Vx and Vc are the
important parts.
I'm abroad and cannot check the exact syntax given in the UG.
choosing EX_LDA or EX_PBE won't affect the band structure, but only
the total energy.
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Did you mean?
TOT EX_LDA EC_PBE VX_MBJ VC_PBE
What does it mean if one takes ?
TOT EX_PBE EC_PBE VX_MBJ VC_PBE
Thanks,
Martin
On Fri, Feb 6, 2015 at 5:45
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