Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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.
All the best,
Luis
2015-02-05 18:46 GMT-02:00 Martin Gmitra martin.gmi...@gmail.com:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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, 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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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
flag, needed code modification)?
Best regards,
Martin Gmitra
Uni Regensburg
On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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University Regensburg
93040 Regensburg
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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. 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, 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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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 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. 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, 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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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.
Am 06.02.2015 um 17:25 schrieb Martin Gmitra:
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, 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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
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 PM, Martin Gmitra martin.gmi...@gmail.com wrote:
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. 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, 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 the
modified SO splitting.
I'm also not sure at all if the character of the bands using mBJ is
better than in PBE, in fact I doubt it a little bit.
Eventually you could play with correlation, i.e. couple mBJ exchange
with PBE correlation instead of LDA.
Am 05.02.2015 um 21:46 schrieb Martin Gmitra:
Dear Wien2k developers,
We are observing underestimating trend of spin-orbit coupling
splittings of Gamma_{15} bands in zinc-blende semiconductors.
For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
GW+SOC calculations [PRL 96, 086405].
In PRB 82, 205212 you present two implementations of mBJ, within
Wien2k and VASP. Could you please provide information whether both the
implementations provide the same spin-orbit splittings of Gamma_{15}
states?
In case they are the same, which part of the Becke-Johnson approach
can be responsible for such a reduction?
Best regards,
Martin Gmitra
Uni Regensburg
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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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--
Martin Gmitra
Institute for Theoretical Physics
University Regensburg
93040 Regensburg
Germany
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