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 wrote: Yes, I'm using recent v14.2. On 2/6/15, 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 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 ___ Wien mailing list Wien@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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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 -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ Wien mailing list Wien@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 ___ Wien mailing list Wien@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 -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ Wien mailing list Wien@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 ___ Wien mailing list Wien@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
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 wrote: > Yes, I'm using recent v14.2. > > > On 2/6/15, 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 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 > ___ > Wien mailing list > Wien@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 > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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 >>> >>> >>> -- >>> Martin Gmitra >>> Institute for Theoretical Physics >>> University Regensburg >>> 93040 Regensburg >>> Germany >>> ___ >>> Wien mailing list >>> Wien@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 >>> >> ___ >> Wien mailing list >> Wien@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 >> > > > -- > Martin Gmitra > Institute for Theoretical Physics > University Regensburg > 93040 Regensburg > Germany ___ Wien mailing list Wien@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
Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction
Yes, I'm using recent v14.2. On 2/6/15, 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 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 ___ Wien mailing list Wien@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 >>> >>> -- >>> Peter Blaha >>> Inst.Materials Chemistry >>> TU Vienna >>> Getreidemarkt 9 >>> A-1060 Vienna >>> Austria >>> +43-1-5880115671 >>> ___ >>> Wien mailing list >>> Wien@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 >>> >> >> >> -- >> Martin Gmitra >> Institute for Theoretical Physics >> University Regensburg >> 93040 Regensburg >> Germany >> ___ >> Wien mailing list >> Wien@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 >> > ___ > Wien mailing list > Wien@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 > -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ Wien mailing list Wien@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
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 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 ___ Wien mailing list Wien@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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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 -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ Wien mailing list Wien@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 ___ Wien mailing list Wien@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
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 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 ___ Wien mailing list Wien@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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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
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 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 >> ___ >> Wien mailing list >> Wien@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 >> > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > ___ > Wien mailing list > Wien@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 > -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ Wien mailing list Wien@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
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 ___ Wien mailing list Wien@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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@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
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 : > 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 > ___ > Wien mailing list > Wien@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 > ___ Wien mailing list Wien@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
[Wien] mBJ + SOC :: spin-orbit splitting reduction
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 ___ Wien mailing list Wien@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