Re: [Wien] How to determine the exchange splitting in metals ?
e Brillouin zone (for different calculaton > schemes compared to experiment) for iron and cobalt. > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > Abderrahmane Reggad [abde.reg...@gmail.com] > Gesendet: Freitag, 24. April 2020 16:42 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] How to determine the exchange splitting in metals ? > > Hello again > I have adopted another procedure as follows: > > I have extracted the energy values corresping to the maximum values of DOS > in the up and down spin from the files case.dos1evup and case.dos1evdn and > I have found the following values: > > E (max DOS up = 2.40) = - 0.95185 eV > E (maxDOS dn = 2.80) = + 1.95977 eV > > and I have calculated the exchange splitting from this formula dE= + > 1.95977 - ( - 0.95185) = 2.91162 eV > > Is correct ? > > > > On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad <mailto:abde.reg...@gmail.com>> wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get the exchange splitting neither from the DOS nor from the band structure > > Now i have some questions about my idea using the DOS picture and I want > from both of you to answer me > > - is it possible from the files case.outputtup and case.outputtdn to get > the energies corresponding to the integrated DOS values for spin up (5.1 e) > and spin down (2.9 e) ? in the case o iron Fe > - Is it possible to determine the exchange splitting as follows: dE = E > (5.1 e) - E (2.9 e) in abslute value > > On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad <mailto:abde.reg...@gmail.com>> wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get the exchange splitting neither from the DOS nor from the band structure > > Now i have some questions about my idea using the DOS picture and I want > from both of you to answer me > > - is it possible from the files case.outputtup and case.outputtdn to get > the energies corresponding to the integrated DOS values for spin up (5.1 e) > and spin down (2.9 e) ? in the case o iron Fe > - Is it possible to determine the exchange splitting as follows: dE = E > (5.1 e) - E (2.9 e) in abslute value > > I have joinded the case.outputt files or the paraagnetic and ferromagnetic > state of iron Fe > > Best regards > > > > On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard fec...@uni-mainz.de>> wrote: > maybe use irrep to see how much the bands at the Gamma point are splitted > between up and down > (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be > carefull which states at Gamma you compare) > Note the splitting depends on k, what you easily see from the bands, > therfore a comparison of the bands mmight not be very helpful. > > the mean or state resolved splittings may also be calculated by the > difference in the band energies for up and down states, that is > integral n(E)up * E dE - integral n(E)down * E dE > where the integrals run over all occupied states of the valence bands, or > you use only particular states, e.g. all d pr eg, or t2g only. > (Note the sum is the overall band energy, that you may compare to that of > the paramagnetic state, if you wish to do for whatever reason) > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Abderrahmane > Reggad [abde.reg...@gmail.com<mailto:abde.reg...@gmail.com>] > Gesendet: Freitag, 24. April 2020 11:30 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] How to determine the exchange splitting in metals ? > > Thanks Pr Plaha for the explanation > > Now how to determine it through the band
Re: [Wien] How to determine the exchange splitting in metals ?
Hello again I still waiting for a practical way to determine the exchange splitting or the example of iron Fe and which files are necessary to do that Bet regards On Fri, 24 Apr 2020 at 16:42, Abderrahmane Reggad wrote: > Hello again > I have adopted another procedure as follows: > > I have extracted the energy values corresping to the maximum values of DOS > in the up and down spin from the files case.dos1evup and case.dos1evdn and > I have found the following values: > > E (max DOS up = 2.40) = - 0.95185 eV > E (maxDOS dn = 2.80) = + 1.95977 eV > > and I have calculated the exchange splitting from this formula dE= + > 1.95977 - ( - 0.95185) = 2.91162 eV > > Is correct ? > > > > On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad > wrote: > >> Thanks Gerhard for the explanation but I couldn't apply the inforation to >> get the exchange splitting neither from the DOS nor from the band structure >> >> Now i have some questions about my idea using the DOS picture and I want >> from both of you to answer me >> >> - is it possible from the files case.outputtup and case.outputtdn to get >> the energies corresponding to the integrated DOS values for spin up (5.1 e) >> and spin down (2.9 e) ? in the case o iron Fe >> - Is it possible to determine the exchange splitting as follows: dE = E >> (5.1 e) - E (2.9 e) in abslute value >> >> On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad >> wrote: >> >>> Thanks Gerhard for the explanation but I couldn't apply the inforation >>> to get the exchange splitting neither from the DOS nor from the band >>> structure >>> >>> Now i have some questions about my idea using the DOS picture and I want >>> from both of you to answer me >>> >>> - is it possible from the files case.outputtup and case.outputtdn to get >>> the energies corresponding to the integrated DOS values for spin up (5.1 e) >>> and spin down (2.9 e) ? in the case o iron Fe >>> - Is it possible to determine the exchange splitting as follows: dE = E >>> (5.1 e) - E (2.9 e) in abslute value >>> >>> I have joinded the case.outputt files or the paraagnetic and >>> ferromagnetic state of iron Fe >>> >>> Best regards >>> >>> >>> >>> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard >>> wrote: >>> >>>> maybe use irrep to see how much the bands at the Gamma point are >>>> splitted between up and down >>>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but >>>> be carefull which states at Gamma you compare) >>>> Note the splitting depends on k, what you easily see from the bands, >>>> therfore a comparison of the bands mmight not be very helpful. >>>> >>>> the mean or state resolved splittings may also be calculated by the >>>> difference in the band energies for up and down states, that is >>>> integral n(E)up * E dE - integral n(E)down * E dE >>>> where the integrals run over all occupied states of the valence bands, >>>> or you use only particular states, e.g. all d pr eg, or t2g only. >>>> (Note the sum is the overall band energy, that you may compare to that >>>> of the paramagnetic state, if you wish to do for whatever reason) >>>> >>>> Ciao >>>> Gerhard >>>> >>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >>>> "I think the problem, to be quite honest with you, >>>> is that you have never actually known what the question is." >>>> >>>> >>>> Dr. Gerhard H. Fecher >>>> Institut of Inorganic and Analytical Chemistry >>>> Johannes Gutenberg - University >>>> 55099 Mainz >>>> and >>>> Max Planck Institute for Chemical Physics of Solids >>>> 01187 Dresden >>>> >>>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >>>> Abderrahmane Reggad [abde.reg...@gmail.com] >>>> Gesendet: Freitag, 24. April 2020 11:30 >>>> An: A Mailing list for WIEN2k users >>>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ? >>>> >>>> Thanks Pr Plaha for the explanation >>>> >>>> Now how to determine it through the band structure >>>> >>>> Best regards >>>> >>>> On Fri, 24 Apr 2020 at 0
Re: [Wien] How to determine the exchange splitting in metals ?
Hello again I have adopted another procedure as follows: I have extracted the energy values corresping to the maximum values of DOS in the up and down spin from the files case.dos1evup and case.dos1evdn and I have found the following values: E (max DOS up = 2.40) = - 0.95185 eV E (maxDOS dn = 2.80) = + 1.95977 eV and I have calculated the exchange splitting from this formula dE= + 1.95977 - ( - 0.95185) = 2.91162 eV Is correct ? On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get the exchange splitting neither from the DOS nor from the band structure > > Now i have some questions about my idea using the DOS picture and I want > from both of you to answer me > > - is it possible from the files case.outputtup and case.outputtdn to get > the energies corresponding to the integrated DOS values for spin up (5.1 e) > and spin down (2.9 e) ? in the case o iron Fe > - Is it possible to determine the exchange splitting as follows: dE = E > (5.1 e) - E (2.9 e) in abslute value > > On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad > wrote: > >> Thanks Gerhard for the explanation but I couldn't apply the inforation to >> get the exchange splitting neither from the DOS nor from the band structure >> >> Now i have some questions about my idea using the DOS picture and I want >> from both of you to answer me >> >> - is it possible from the files case.outputtup and case.outputtdn to get >> the energies corresponding to the integrated DOS values for spin up (5.1 e) >> and spin down (2.9 e) ? in the case o iron Fe >> - Is it possible to determine the exchange splitting as follows: dE = E >> (5.1 e) - E (2.9 e) in abslute value >> >> I have joinded the case.outputt files or the paraagnetic and >> ferromagnetic state of iron Fe >> >> Best regards >> >> >> >> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard >> wrote: >> >>> maybe use irrep to see how much the bands at the Gamma point are >>> splitted between up and down >>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be >>> carefull which states at Gamma you compare) >>> Note the splitting depends on k, what you easily see from the bands, >>> therfore a comparison of the bands mmight not be very helpful. >>> >>> the mean or state resolved splittings may also be calculated by the >>> difference in the band energies for up and down states, that is >>> integral n(E)up * E dE - integral n(E)down * E dE >>> where the integrals run over all occupied states of the valence bands, >>> or you use only particular states, e.g. all d pr eg, or t2g only. >>> (Note the sum is the overall band energy, that you may compare to that >>> of the paramagnetic state, if you wish to do for whatever reason) >>> >>> Ciao >>> Gerhard >>> >>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >>> "I think the problem, to be quite honest with you, >>> is that you have never actually known what the question is." >>> >>> >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and Analytical Chemistry >>> Johannes Gutenberg - University >>> 55099 Mainz >>> and >>> Max Planck Institute for Chemical Physics of Solids >>> 01187 Dresden >>> >>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >>> Abderrahmane Reggad [abde.reg...@gmail.com] >>> Gesendet: Freitag, 24. April 2020 11:30 >>> An: A Mailing list for WIEN2k users >>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ? >>> >>> Thanks Pr Plaha for the explanation >>> >>> Now how to determine it through the band structure >>> >>> Best regards >>> >>> On Fri, 24 Apr 2020 at 09:14, Peter Blaha >> <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >>> I would do this with the band structure (because this could be >>> k-dependent), but DOS is also fine. >>> >>> Just shift up and dn DOS in energy until they overlap as much as >>> possible. This shift is your exchange splitting. >>> >>> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad: >>> > Hello wien2k users >>> > >>> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d >>> > transition metals Ni , Fe and I want to determine the exchange >>> sp
Re: [Wien] How to determine the exchange splitting in metals ?
Thanks Gerhard for the explanation but I couldn't apply the inforation to get the exchange splitting neither from the DOS nor from the band structure Now i have some questions about my idea using the DOS picture and I want from both of you to answer me - is it possible from the files case.outputtup and case.outputtdn to get the energies corresponding to the integrated DOS values for spin up (5.1 e) and spin down (2.9 e) ? in the case o iron Fe - Is it possible to determine the exchange splitting as follows: dE = E (5.1 e) - E (2.9 e) in abslute value On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad wrote: > Thanks Gerhard for the explanation but I couldn't apply the inforation to > get the exchange splitting neither from the DOS nor from the band structure > > Now i have some questions about my idea using the DOS picture and I want > from both of you to answer me > > - is it possible from the files case.outputtup and case.outputtdn to get > the energies corresponding to the integrated DOS values for spin up (5.1 e) > and spin down (2.9 e) ? in the case o iron Fe > - Is it possible to determine the exchange splitting as follows: dE = E > (5.1 e) - E (2.9 e) in abslute value > > I have joinded the case.outputt files or the paraagnetic and ferromagnetic > state of iron Fe > > Best regards > > > > On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard wrote: > >> maybe use irrep to see how much the bands at the Gamma point are splitted >> between up and down >> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be >> carefull which states at Gamma you compare) >> Note the splitting depends on k, what you easily see from the bands, >> therfore a comparison of the bands mmight not be very helpful. >> >> the mean or state resolved splittings may also be calculated by the >> difference in the band energies for up and down states, that is >> integral n(E)up * E dE - integral n(E)down * E dE >> where the integrals run over all occupied states of the valence bands, or >> you use only particular states, e.g. all d pr eg, or t2g only. >> (Note the sum is the overall band energy, that you may compare to that of >> the paramagnetic state, if you wish to do for whatever reason) >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >> Abderrahmane Reggad [abde.reg...@gmail.com] >> Gesendet: Freitag, 24. April 2020 11:30 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] How to determine the exchange splitting in metals ? >> >> Thanks Pr Plaha for the explanation >> >> Now how to determine it through the band structure >> >> Best regards >> >> On Fri, 24 Apr 2020 at 09:14, Peter Blaha > <mailto:pbl...@theochem.tuwien.ac.at>> wrote: >> I would do this with the band structure (because this could be >> k-dependent), but DOS is also fine. >> >> Just shift up and dn DOS in energy until they overlap as much as >> possible. This shift is your exchange splitting. >> >> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad: >> > Hello wien2k users >> > >> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d >> > transition metals Ni , Fe and I want to determine the exchange splitting >> > between the paramagnetic and ferromagnetic states. >> > >> > How to do that ? >> > >> > Best regards >> > >> > -- >> > Dr. Abderrahmane Reggad >> > Engineering Physics Laboratory >> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, >> > Algeria >> > Tel: +213(0)561861963 - Algeria >> > >> > ___ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at<mailto: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] How to determine the exchange splitting in metals ?
Thanks Pr Plaha for the explanation Now how to determine it through the band structure Best regards On Fri, 24 Apr 2020 at 09:14, Peter Blaha wrote: > I would do this with the band structure (because this could be > k-dependent), but DOS is also fine. > > Just shift up and dn DOS in energy until they overlap as much as > possible. This shift is your exchange splitting. > > Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad: > > Hello wien2k users > > > > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d > > transition metals Ni , Fe and I want to determine the exchange splitting > > between the paramagnetic and ferromagnetic states. > > > > How to do that ? > > > > Best regards > > > > -- > > Dr. Abderrahmane Reggad > > Engineering Physics Laboratory > > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > > Algeria > > Tel: +213(0)561861963 - Algeria > > > > ___ > > 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 > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to determine the exchange splitting in metals ?
Hello wien2k users I have calculated the DOS of the paramagnetic and ferromagnetic of 3d transition metals Ni , Fe and I want to determine the exchange splitting between the paramagnetic and ferromagnetic states. How to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to calculate the integrated DOS
Thanks Pr Blaha for the answer Best regards On Wed, 22 Apr 2020 at 17:23, Peter Blaha wrote: > case.outputtup/dn contains this information. > > Delete the lines at the beginning until the columns with > > energy DOS integrated DOS > > start. > This you can plot with any xy plotting tool (Excel). > > > > > Am 22.04.2020 um 17:14 schrieb Abderrahmane Reggad: > > Hello wien users > > > > Is it possible to get the integrated DOS from the DOS calculation in > > wien2k code which allows us to get from the spin polarized DOS the > > number of up and down electrons as in the following picture. > > > > Integrated DOS picture > > < > https://1.bp.blogspot.com/-UWfvrZmxLyI/XqBehSOYedI/AGM/v6LM18YIAIUQ2CKxzuiw910yQF5gTLp-wCNcBGAsYHQ/s1600/integrated%2BDOS%2Bof%2Biron.png > > > > > > -- > > Dr. Abderrahmane Reggad > > Engineering Physics Laboratory > > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > > Algeria > > Tel: +213(0)561861963 - Algeria > > > > ___ > > 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha- > > ___ > 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 > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to calculate the integrated DOS
Hello wien users Is it possible to get the integrated DOS from the DOS calculation in wien2k code which allows us to get from the spin polarized DOS the number of up and down electrons as in the following picture. Integrated DOS picture <https://1.bp.blogspot.com/-UWfvrZmxLyI/XqBehSOYedI/AGM/v6LM18YIAIUQ2CKxzuiw910yQF5gTLp-wCNcBGAsYHQ/s1600/integrated%2BDOS%2Bof%2Biron.png> -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] A suggestion about the hybrid functional
Thanls for the explanations anf the links but unfortunately I couldn't well comunicate the message Best regards On Fri, 10 Apr 2020 at 17:48, Tran, Fabien wrote: > https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.200541371 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.74.155108 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.80.235109 > > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 > > > -- > *From:* Wien on behalf of > Abderrahmane Reggad > *Sent:* Friday, April 10, 2020 5:38 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] A suggestion about the hybrid functional > > If EECE is not onsite hybrid functional then hybrid means hybridization > between exchange and correlation energy for localized states and doesn't > mean hybridization between Hartree-Fock and DFT energies for localized > states. > > More question: What's the difference between the full hybrid and onsite > hybrid functionals ? and how in which one do you classify the exact > exchange functional? > > Reference: > http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf > > > > On Fri, 10 Apr 2020 at 16:27, Peter Blaha > wrote: > >> No. >> >> As Fabien explained: >> >> EECE is : exact exchange for correlated electrons; i.e. it is 100% HFx + >> DFT-correlation (inside the spheres and for one l only). >> >> onsite-HYBR: is hybrid DFT, like your second equation, but again only >> inside the sphere and for one l only. >> >> "full hybrids" is full-blown (for all states, in the whole unitcell) >> Hybrid-DFT with alpha according your input and DFT-correlation according >> your choice (case.in0). >> >> Am 10.04.2020 um 16:14 schrieb Abderrahmane Reggad: >> > EECE is onsite hybrid or not ? >> > >> > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres >> and >> > is different from I know >> > >> > What about these 2 equations >> > >> > Exc (EECE) =EDFTxc+α(EHFx−EDFTxc) >> > Exc(HYBR) =EDFTxc+α(EHFx−EDFTx) >> > >> > >> > >> > On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad < >> abde.reg...@gmail.com >> > <mailto:abde.reg...@gmail.com>> wrote: >> > >> > EECE is onsite hybrid or not ? >> > >> > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres >> > and is different from I know >> > >> > What about these 2 equations in the joined picture: >> > >> > >> > >> > >> > >> > On Fri, 10 Apr 2020 at 15:25, Tran, Fabien < >> fabien.t...@tuwien.ac.at >> > <mailto:fabien.t...@tuwien.ac.at>> wrote: >> > >> > "onsite hybrid" means hybrid applied only inside chosen LAPW >> > spheres (this is HYBR). >> > >> > EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW >> > spheres: onsite-HF. >> > >> > >> > >> >> > *From:* Wien > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of >> > Abderrahmane Reggad > > <mailto:abde.reg...@gmail.com>> >> > *Sent:* Friday, April 10, 2020 3:03 PM >> > *To:* A Mailing list for WIEN2k users >> > *Subject:* Re: [Wien] A suggestion about the hybrid functional >> > Hi >> > >> > What do you mean by onsite hybrid functional ? and how to >> > classify EECE and HYBR methods ? >> > >> http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf >> > >> > and what do you mean by HYBR ? >> > >> > On Fri, 10 Apr 2020 at 14:05, Tran, Fabien >> > mailto:fabien.t...@tuwien.ac.at>> >> wrote: >> > >> > Hi, >> > >> > The meaning of hybrid is always for hybridization between >> > the Hartree-Fock and DFT exchanges. I don't think that >> > hybrid has been used for hybridization between exchange and >> > correlation. At least not in the WIEN2k user's guide. >> > >> > FT >> > >> > >> > >> >> > *From:* Wien > >
Re: [Wien] A suggestion about the hybrid functional
If EECE is not onsite hybrid functional then hybrid means hybridization between exchange and correlation energy for localized states and doesn't mean hybridization between Hartree-Fock and DFT energies for localized states. More question: What's the difference between the full hybrid and onsite hybrid functionals ? and how in which one do you classify the exact exchange functional? Reference: http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf On Fri, 10 Apr 2020 at 16:27, Peter Blaha wrote: > No. > > As Fabien explained: > > EECE is : exact exchange for correlated electrons; i.e. it is 100% HFx + > DFT-correlation (inside the spheres and for one l only). > > onsite-HYBR: is hybrid DFT, like your second equation, but again only > inside the sphere and for one l only. > > "full hybrids" is full-blown (for all states, in the whole unitcell) > Hybrid-DFT with alpha according your input and DFT-correlation according > your choice (case.in0). > > Am 10.04.2020 um 16:14 schrieb Abderrahmane Reggad: > > EECE is onsite hybrid or not ? > > > > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and > > is different from I know > > > > What about these 2 equations > > > > Exc (EECE) =EDFTxc+α(EHFx−EDFTxc) > > Exc(HYBR) =EDFTxc+α(EHFx−EDFTx) > > > > > > > > On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad > <mailto:abde.reg...@gmail.com>> wrote: > > > > EECE is onsite hybrid or not ? > > > > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres > > and is different from I know > > > > What about these 2 equations in the joined picture: > > > > > > > > > > > > On Fri, 10 Apr 2020 at 15:25, Tran, Fabien > <mailto:fabien.t...@tuwien.ac.at>> wrote: > > > > "onsite hybrid" means hybrid applied only inside chosen LAPW > > spheres (this is HYBR). > > > > EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW > > spheres: onsite-HF. > > > > > > > > > *From:* Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > > Abderrahmane Reggad > <mailto:abde.reg...@gmail.com>> > > *Sent:* Friday, April 10, 2020 3:03 PM > > *To:* A Mailing list for WIEN2k users > > *Subject:* Re: [Wien] A suggestion about the hybrid functional > > Hi > > > > What do you mean by onsite hybrid functional ? and how to > > classify EECE and HYBR methods ? > > > http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf > > > > and what do you mean by HYBR ? > > > > On Fri, 10 Apr 2020 at 14:05, Tran, Fabien > > mailto:fabien.t...@tuwien.ac.at>> > wrote: > > > > Hi, > > > > The meaning of hybrid is always for hybridization between > > the Hartree-Fock and DFT exchanges. I don't think that > > hybrid has been used for hybridization between exchange and > > correlation. At least not in the WIEN2k user's guide. > > > > FT > > > > > > > > > *From:* Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf > > of Abderrahmane Reggad > <mailto:abde.reg...@gmail.com>> > > *Sent:* Friday, April 10, 2020 1:38 PM > > *To:* A Mailing list for WIEN2k users > > *Subject:* [Wien] A suggestion about the hybrid functional > > To wien2k developpers > > > > In hybrid functionals introduced by Axel Becke and > > implemented within wien2k code, the term hybrid has two > > different meanings and it makes confusion. > > The first meaning is that hybridization is between > > Hartree-Fock and DFT theories to express the > > exchange-correlation energy. The second meaning is related > > to the onsite hybrid functionals. In this latter case, the > > hybridization is between the exchange and correlation. The > > EECE is an onsite hybrid with only exact exchange for > > selected states weheras the onsite hybrid HYBR which is an > > hybrid functional with th
Re: [Wien] A suggestion about the hybrid functional
EECE is onsite hybrid or not ? Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and is different from I know What about these 2 equations Exc (EECE) =EDFTxc+α(EHFx−EDFTxc) Exc (HYBR) =EDFTxc+α(EHFx−EDFTx) On Fri, 10 Apr 2020 at 16:04, Abderrahmane Reggad wrote: > EECE is onsite hybrid or not ? > > Your meaning for hybrid (HYBR ) is to be applied inside LAPW spheres and > is different from I know > > What about these 2 equations in the joined picture: > > > > > > > On Fri, 10 Apr 2020 at 15:25, Tran, Fabien > wrote: > >> "onsite hybrid" means hybrid applied only inside chosen LAPW spheres >> (this is HYBR). >> >> EECE is also onsite, but 100% Hartree-Fock inside chosen LAPW spheres: >> onsite-HF. >> >> >> -- >> *From:* Wien on behalf of >> Abderrahmane Reggad >> *Sent:* Friday, April 10, 2020 3:03 PM >> *To:* A Mailing list for WIEN2k users >> *Subject:* Re: [Wien] A suggestion about the hybrid functional >> >> Hi >> >> What do you mean by onsite hybrid functional ? and how to classify EECE >> and HYBR methods ? >> http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf >> >> and what do you mean by HYBR ? >> >> On Fri, 10 Apr 2020 at 14:05, Tran, Fabien >> wrote: >> >>> Hi, >>> >>> The meaning of hybrid is always for hybridization between >>> the Hartree-Fock and DFT exchanges. I don't think that hybrid has been >>> used for hybridization between exchange and correlation. At least not in >>> the WIEN2k user's guide. >>> >>> FT >>> >>> >>> -- >>> *From:* Wien on behalf of >>> Abderrahmane Reggad >>> *Sent:* Friday, April 10, 2020 1:38 PM >>> *To:* A Mailing list for WIEN2k users >>> *Subject:* [Wien] A suggestion about the hybrid functional >>> >>> To wien2k developpers >>> >>> In hybrid functionals introduced by Axel Becke and implemented within >>> wien2k code, the term hybrid has two different meanings and it makes >>> confusion. >>> The first meaning is that hybridization is between Hartree-Fock and DFT >>> theories to express the exchange-correlation energy. The second meaning is >>> related to the onsite hybrid functionals. In this latter case, the >>> hybridization is between the exchange and correlation. The EECE is an >>> onsite hybrid with only exact exchange for selected states weheras the >>> onsite hybrid HYBR which is an hybrid functional with the two meanings of >>> hybridizations. >>> >>> My suggestion is to rename the the onsite hybrid functionals as follows: >>> >>> - Using the hybridization term only to express the hybridization between >>> the Hartree-Fock and DFT theories and using the proposed term ( mixing ) to >>> express mixing between between exchange and correlations interactions. >>> >>> - EECE for exact exchange >>> - MIX for HYBR choice >>> >>> I have always worked with the onsite hybrid functionals and I have >>> propose a similar notation that you will fing in the following link: >>> >>> https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915 >>> >>> Best regards >>> >>> -- >>> Dr. Abderrahmane Reggad >>> Engineering Physics Laboratory >>> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, >>> Algeria >>> Tel: +213(0)561861963 - Algeria >>> ___ >>> 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 >>> >> >> >> -- >> Dr. Abderrahmane Reggad >> Engineering Physics Laboratory >> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, >> Algeria >> Tel: +213(0)561861963 - Algeria >> ___ >> 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 >> > > > -- > Dr. Abderrahmane Reggad > Engineering Physics Laboratory > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > Algeria > Tel: +213(0)561861963 - Algeria > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] A suggestion about the hybrid functional
Hi What do you mean by onsite hybrid functional ? and how to classify EECE and HYBR methods ? http://susi.theochem.tuwien.ac.at/onlineworkshop/FT-XC-effects.pdf and what do you mean by HYBR ? On Fri, 10 Apr 2020 at 14:05, Tran, Fabien wrote: > Hi, > > The meaning of hybrid is always for hybridization between > the Hartree-Fock and DFT exchanges. I don't think that hybrid has been > used for hybridization between exchange and correlation. At least not in > the WIEN2k user's guide. > > FT > > > -- > *From:* Wien on behalf of > Abderrahmane Reggad > *Sent:* Friday, April 10, 2020 1:38 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] A suggestion about the hybrid functional > > To wien2k developpers > > In hybrid functionals introduced by Axel Becke and implemented within > wien2k code, the term hybrid has two different meanings and it makes > confusion. > The first meaning is that hybridization is between Hartree-Fock and DFT > theories to express the exchange-correlation energy. The second meaning is > related to the onsite hybrid functionals. In this latter case, the > hybridization is between the exchange and correlation. The EECE is an > onsite hybrid with only exact exchange for selected states weheras the > onsite hybrid HYBR which is an hybrid functional with the two meanings of > hybridizations. > > My suggestion is to rename the the onsite hybrid functionals as follows: > > - Using the hybridization term only to express the hybridization between > the Hartree-Fock and DFT theories and using the proposed term ( mixing ) to > express mixing between between exchange and correlations interactions. > > - EECE for exact exchange > - MIX for HYBR choice > > I have always worked with the onsite hybrid functionals and I have propose > a similar notation that you will fing in the following link: > > https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915 > > Best regards > > -- > Dr. Abderrahmane Reggad > Engineering Physics Laboratory > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, > Algeria > Tel: +213(0)561861963 - Algeria > ___ > 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 > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] A suggestion about the hybrid functional
To wien2k developpers In hybrid functionals introduced by Axel Becke and implemented within wien2k code, the term hybrid has two different meanings and it makes confusion. The first meaning is that hybridization is between Hartree-Fock and DFT theories to express the exchange-correlation energy. The second meaning is related to the onsite hybrid functionals. In this latter case, the hybridization is between the exchange and correlation. The EECE is an onsite hybrid with only exact exchange for selected states weheras the onsite hybrid HYBR which is an hybrid functional with the two meanings of hybridizations. My suggestion is to rename the the onsite hybrid functionals as follows: - Using the hybridization term only to express the hybridization between the Hartree-Fock and DFT theories and using the proposed term ( mixing ) to express mixing between between exchange and correlations interactions. - EECE for exact exchange - MIX for HYBR choice I have always worked with the onsite hybrid functionals and I have propose a similar notation that you will fing in the following link: https://www.sciencedirect.com/science/article/abs/pii/S0921452617303915 Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Ce does not converge
Hi Delamora You have calculated the ferromagnetic of the Ce in FCC structure with a=b=c=5.16A But in AFM calculation the magnetic structure constructed has the lattice parameters a=b=c/sqrt(2), c=5.16 A We see that in the case of NiO compound with a=b=c= 4.17 A and the magnetic structure of order II has lattice parameters a = b = 2,96 A , 14,53 A I want to know which AFM order do you use best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to create the magnetic structure in the 110 plane for fcc lattice ?
Thanks Pr Laurence for the procedure and I am the one in Algeria which encouraged the use of wien2k code at a wide level and I hope inviting all the authors off the code in Algeria. I am woring on and you can check my site and our facebook group https://wien2k-algerien1970.blogspot.com https://www.facebook.com/groups/wien2k.Algeria/ My best regards On Sat, 8 Feb 2020 at 19:30, Laurence Marks wrote: > Here is a procedure: > 1) Work out how to create a structure appropriately ordered the way you > want along the appropriate direction. > 2) Check the structure using a visualization code, and also check the > magnetism is what you want. > 3) Label in the case.struct file the atoms, for instance as Ni1 and Ni2 > for the "Up" and "Dn" spins respectively. > 4) During the initialization, appropriately pick during instgen_lapw your > Ni1 to be Up etc > 5) As appropriate, pick other atoms to be non-magnetic. > 6) Run, hoping that you have done it right. Check how the magnetism > changes from the case.scfm file. > > You will note that I have not given you a true "procedure". Wien2k is a > research tool, and people on the listserv are not paid to provide you with > recipes for you to follow. Of course many people will provide you with a > recipe if you pay them. Maybe Dr Delamora will provide this to you for > free, although I would not encourage this. > > Asking for a "procedure" is really not appropriate for this list in my > opinion. > > On Sat, Feb 8, 2020 at 12:09 PM Abderrahmane Reggad > wrote: > >> Hello wien users >> >> In a previous message Dr delamora have given me the procedure to create >> the magnetic structure of NiO in the 111 plane (afm II) as in the following >> link: >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11519.html >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg11519.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc=odnogCeJHxQWmWFG2ooyiDqSVM3mq5D3ya9qetHrO0E=> >> >> Now I want to create a magnetic structure in the 110 plane (afm III) for >> compounds like NiO in the NaCl structure. >> >> I need the procedure to it >> >> -- >> Dr. Abderrahmane Reggad >> Engineering Physics Laboratory >> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, >> Algeria >> Tel: +213(0)561861963 - Algeria >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc=jtdnxmx90Q4XHGIYTBX3l9IdK_-XgWVlxZveYTEtMhQ= >> SEARCH the MAILING-LIST at: >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=mnXQDe2DP5u1EVceElbxDqzJSZMJf8Lq6StRzcSxckc=O8ucK-0PMifUhVd5LGlPxemd5Cb-w3EY0I3t11_iBis= >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: www.numis.northwestern.edu/MURI > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > ___ > 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 > -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to create the magnetic structure in the 110 plane for fcc lattice ?
Hello wien users In a previous message Dr delamora have given me the procedure to create the magnetic structure of NiO in the 111 plane (afm II) as in the following link: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11519.html Now I want to create a magnetic structure in the 110 plane (afm III) for compounds like NiO in the NaCl structure. I need the procedure to it -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] In which approach the magnetism is treated in the Wien2k Code ?
Helli wien users I want to know in which approach the magnetism is treated in wien2k code? We know that the Fe metal in bcc structure is ferromagnetic and is considered as having a dual nature itinerant and localized. How is teated this magnetic state in wien2k code? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to do a spin polarized calculation from a non spin spolarized calculation ?
Thanks Pr Blaha for the answer Best regrds -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to do a spin polarized calculation from a non spin spolarized calculation ?
Hello again I have just found where it's mentionned that we can do a spin polarized calculation from a non spin polarized calculation but for another code. " Often it is, however, faster first to perform a self-consistent NM calculation and then using this to start the spin-polarized calculation" Reference: https://www2.fkf.mpg.de/andersen/LMTODOC/node170.html Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to make our package referenced in the articles?
Thanks Dr Gavin for the rich information and I will try to choose the easiest way to do it. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to make our package referenced in the articles?
Hello wien2k users I and my colleague Dr Benabdellah have created a new package for making convergence tests automatic with the wien2k code. Many researchers use our package and ask to reference our package in their articles. To check our package click on the following link on my blog: https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Is it possible to do parallel calculation with the FSM procedure ?
Hello wien2k users Is it possible to do parallel calculation with the FSM procedure ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to do a spin polarized calculation from a non spin spolarized calculation ?
First I have to thank Pr Blaha for the clarification and I am sorry the wrong statement and I have to correct it as I have found it in the book " Planewaves Pseudopotentials and the LAPW Method" at the page 81 which the author stated " Further, the FSM procedure is quite useful in obtaining good starting spin densities to be used in standard spin-polarized calculations" and this is in agreement to what Pr Plaha said. Second I have thank Pr Laurence for the alternative solution to the convergence problem which exist in spin polarized calculations. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to do a spin polarized calculation from a non spin spolarized calculation ?
Hello wien users When we encounter a problem of converge in a spin polarized calculation there is a solution which states that we do a non spin polarized calculation which is known with its faster convergence and using the new densities as starting densities for a new spin polarized calculation. My question is how to do that ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to fit the E(M) results using the FSM procedure ?
Thanks Pr Blaha for the script and I will try it Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Thanks xavier for the interesting article and useful information My new question is : what's the relationship between the unpaired electrons and the orbital contribution. I think that the unpaired electrons are always related to the spin contribution. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Since the ground state of the Au metal is non magnetic, does it mean that the Au metal is diamagnetic or paramagnetic and why ? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] How to fit the E(M) results using the FSM procedure ?
Hello wien users To study the magnetic phase transitions and the different magnetic phases we use the FSM procedure. My question is to which equation do we fit the results E(M) obtained by this procedure and how to plot the energy surface in the M-V space? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Thanks for the answers The electronic structure of the Au is [Xe]4f145d106s1 and that of Au+ is [ Xe]4f145d10 . Does the fullness of the d orbitals which make the magnetic moment of Au metal zero ? and what about the s electron in the 6 shell? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Can we get the NM structure of fcc Fe which gives a zero moment when we use spin polarized calculation? Is it the FSM procedure the good choice? I have to mention that the fe metal is an unpaired electron system wheras the Au metal is a paired electron system. Can we get a ferromagnetic solution for a Fcc Au metal? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Sorry for the error What is the difference between the two cases: fcc Fe an fcc Au? In the first case (fcc Fe), there is a ferromagnetic solution with magnetic moment equal to 0.96 MB but it's higher in energy than NM solution and in the second case ( fcc Au) the spin polarized calculation converges to a zero moment solution which should be identical to the non spin polarized one. -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Thanks Gerhard for the information Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Thanks tran for your anwser What is the difference between the two cases: fcc Fe an fcc Au? In the first case, there is a ferromagnetic solution with magnetic moment equal to 0.96 MB but it's higher in energy than NM solution and the second solution the spin polarized calculation converges to a zero moment solution which should be identical to the non spin polarized one. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Beween non spin polarized and spin polarized calculations
Hello wien2k users When we made calculation of the fcc Fe metal with gga functional we have found that the non spin polarized calculation gives lower energy than the spin polarized calculation. 1) What does that it mean? 2) Should we proceed to other magnetic calculations ( AFM and FERRI ) to find the magnetic ground state? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] The ambiant conditions and the 0 K and O P consitions
We know that at ambiant conditions the Bcc Fe is more stable that Fee Fe. but our calculations are made at 0 K and 0 P. Is the shift in atmospheric conditions correct to get the same results? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Magnetic classification?
But Laurence , they are many definitions and classification in magnetic language and I want to know which language is adopted in wien2k comuunity ___ 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] Magnetic classification?
Thanks Delamora for your clarification ___ 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] Magnetic classification?
Hello Wien2k users Does the magnetic classification in the Wien2k community is done according the atomic magnetic moment or the total magnetic moment? >From the following magnetic states which one is magnetic and which one is non magnetic? Diamagnetic Paramagnetic Ferromagnetic Antiferromagnetic Ferrimagnetic Best regards ___ 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] A new package for the Convergence Tests
Hello again here is the link for the package https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Good luck ___ 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] new SG, increased k-points and simultaneous calculations in elastic package
Try to follow the steps of 3 differents packages to calculate the elastic properties in the following link and compare with the results in the blog. https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html Good Luck ___ 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] Querry in a resultant structure
Hello again I have repeated the calculation using the low symmetry structure and i found a close results to those of the monoclinic one. I have checked the wyckoof positions and the symmetry operations of the orthorhombic and the monoclinic structures and I have found that the later is a subgroup of the former and the only difference is the change of the lattice parameters and the atomic positions. Here is the low symmetry structure MnP-Pnma-afmIII2 P LATTICE,NONEQUIV.ATOMS: 4 MODE OF CALC=RELA unit=bohr 11.637501 6.731303 11.245005 90.00 90.00 90.00 ATOM -1: X=0.00032814 Y=0.2500 Z=0.24996705 MULT= 2 ISPLIT= 8 -1: X=0.99967186 Y=0.7500 Z=0.75003295 Ni1NPT= 781 R0=0.5000 RMT= 2.25Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.50030217 Y=0.2500 Z=0.25003393 MULT= 2 ISPLIT= 8 -2: X=0.49969783 Y=0.7500 Z=0.74996607 Ni2NPT= 781 R0=0.5000 RMT= 2.25Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -3: X=0.25012913 Y=0.2500 Z=0.58455708 MULT= 2 ISPLIT= 8 -3: X=0.74987087 Y=0.7500 Z=0.41544292 S 1NPT= 781 R0=0.0001 RMT= 1.84Z: 16.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -4: X=0.75011125 Y=0.2500 Z=0.91545439 MULT= 2 ISPLIT= 8 -4: X=0.24988875 Y=0.7500 Z=0.08454561 S 2NPT= 781 R0=0.0001 RMT= 1.84Z: 16.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 4 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0.5000 0 0-1 0. 3 1 0 0 0. 0-1 0 0.5000 0 0 1 0. 4 Here is the monoclinic low symmetry structure NiS-MnP-afmIII P LATTICE,NONEQUIV.ATOMS: 4 11_P21/m MODE OF CALC=RELA unit=bohr 11.262961 10.563150 7.029377 90.00 90.00 90.00 ATOM -1: X=0.25021227 Y=0.1424 Z=0.2500 MULT= 2 ISPLIT= 8 -1: X=0.74978773 Y=0.8576 Z=0.7500 Ni1NPT= 781 R0=0.5000 RMT= 2.13Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.75024661 Y=0.50012576 Z=0.7500 MULT= 2 ISPLIT= 8 -2: X=0.24975339 Y=0.49987424 Z=0.2500 Ni2NPT= 781 R0=0.5000 RMT= 2.13Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.08986359 Y=0.75012482 Z=0.7500 MULT= 2 ISPLIT= 8 -3: X=0.91013641 Y=0.24987518 Z=0.2500 S 1NPT= 781 R0=0.0001 RMT= 1.74Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.41013993 Y=0.25012471 Z=0.7500 MULT= 2 ISPLIT= 8 -4: X=0.58986007 Y=0.74987529 Z=0.2500 S 2NPT= 781 R0=0.0001 RMT= 1.74Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 1 0 0 0. 0 1 0 0. 0 0-1 0.5000 4 The results are as follows respectively AFMIII2 Equation of state: Birch-Murnaghaninfo 2 E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)] --> eta = (V0/V)**(1/3) Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1]) V0,B(GPa),BP,E0 760.8174 104.6494 4.1456 -15359.539382 vol energy de(Birch-Murnaghan) Pressure(GPa) 762.9081 -15359.539337-0.25 -0.286 739.3131 -15359.536947-0.0001633.184 715.7179 -15359.528892 0.747.259 880.8836 -15359.487014 0.40 -11.327 786.5033 -15359.536637 0.000170 -3.244 810.0984 -15359.529313 0.000130 -5.768 833.6935 -15359.517895-0.000258
Re: [Wien] Querry in a resultant structure
Thank you Lyudmila for you comment As a last step I need from all of you to show me how to get the AFMIII structure from the these two links and the following non magnetic structure of NiS-MnP (orthorhombic): https://ibb.co/nt2nFm https://ibb.co/mqySFm NiS-MnP P LATTICE,NONEQUIV.ATOMS: 2 62_Pnma MODE OF CALC=RELA unit=ang 10.056514 6.692230 10.722761 90.00 90.00 90.00 ATOM -1: X=0.0050 Y=0.2500 Z=0.2000 MULT= 4 ISPLIT= 8 -1: X=0.9950 Y=0.7500 Z=0.8000 -1: X=0.5050 Y=0.2500 Z=0.3000 -1: X=0.4950 Y=0.7500 Z=0.7000 Ni NPT= 781 R0=0.5000 RMT= 2.08Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.2000 Y=0.2500 Z=0.5700 MULT= 4 ISPLIT= 8 -2: X=0.8000 Y=0.7500 Z=0.4300 -2: X=0.7000 Y=0.2500 Z=0.9300 -2: X=0.3000 Y=0.7500 Z=0.0700 S NPT= 781 R0=0.0001 RMT= 1.70Z: 16.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS Best regards ___ 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] The magnetic structure for zinc blende non magnetic structure
Thank you gavin for your answer So my structure is ok Best regards ___ 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] The magnetic structure for zinc blende non magnetic structure
Dear Delamora I still waiting for my answer Best regards ___ 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] Querry in a resultant structure
Thank you very Delamora Now I still waiting for your answer on my question in this link about the magnetic structure of the zinc blende structure Re: [Wien] The magnetic structure for zinc blende non magnetic structure Best regards ___ 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] Querry in a resultant structure
Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___ 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] "Re: Querry in a resultant structure"
Sorry for the missed word "correct" According to your example , you mean that the AFM structure may be correct Best regards ___ 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] Querry in a resultant structure
Thanks Delamora for your answer and this is not what i am looking for and I am sorry that I couldn't communicate what I want. My problem is as follows: 1- I am considering this non magnetic structure (orthorhombic ) * the non-magnetic structure is in this link https://ibb.co/nt2nFm * The struct file is: NiS-MnP P LATTICE,NONEQUIV.ATOMS: 2 62_Pnma MODE OF CALC=RELA unit=ang 10.056514 6.692230 10.722761 90.00 90.00 90.00 ATOM -1: X=0.0050 Y=0.2500 Z=0.2000 MULT= 4 ISPLIT= 8 -1: X=0.9950 Y=0.7500 Z=0.8000 -1: X=0.5050 Y=0.2500 Z=0.3000 -1: X=0.4950 Y=0.7500 Z=0.7000 Ni NPT= 781 R0=0.5000 RMT= 2.08Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.2000 Y=0.2500 Z=0.5700 MULT= 4 ISPLIT= 8 -2: X=0.8000 Y=0.7500 Z=0.4300 -2: X=0.7000 Y=0.2500 Z=0.9300 -2: X=0.3000 Y=0.7500 Z=0.0700 S NPT= 781 R0=0.0001 RMT= 1.70Z: 16.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 2- I want to construct the AFM structure of type III as in the following link https://ibb.co/mqySFm * I have used the supercell 1x1x1 P to make the four Ni atoms independent * I have put the atoms (X=0.0050 Y=0.2500 Z=0.2000) and (X=0.9950 Y=0.7500 Z=0.8000) to *UP* and the atoms (X=0.5050 Y=0.2500 Z=0.3000) and (X=0.4950 Y=0.7500 Z=0.7000) to *DOWN* * I have used the *sgroup* - I get the following AFM structure NiS-MnP-afmIII P LATTICE,NONEQUIV.ATOMS: 4 11_P21/m MODE OF CALC=RELA unit=bohr 10.998349 10.005529 6.864228 90.00 90.00 90.00 ATOM -1: X=0.25021227 Y=0.1424 Z=0.2500 MULT= 2 ISPLIT= 8 -1: X=0.74978773 Y=0.8576 Z=0.7500 Ni1NPT= 781 R0=0.5000 RMT= 2.21Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.75024661 Y=0.50012576 Z=0.7500 MULT= 2 ISPLIT= 8 -2: X=0.24975339 Y=0.49987424 Z=0.2500 Ni2NPT= 781 R0=0.5000 RMT= 2.21Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.08986359 Y=0.75012482 Z=0.7500 MULT= 2 ISPLIT= 8 -3: X=0.91013641 Y=0.24987518 Z=0.2500 S 1NPT= 781 R0=0.0001 RMT= 1.81Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.41013993 Y=0.25012471 Z=0.7500 MULT= 2 ISPLIT= 8 -4: X=0.58986007 Y=0.74987529 Z=0.2500 S 2NPT= 781 R0=0.0001 RMT= 1.81Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS My question is: *Is the AFMIII structure or not?* *NB: What's mysterious is this AFM structure that the space group is monoclinic and the lattice parameters are orthorhombic.* *Best regards* ___ 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] Querry in a resultant structure
I see that you haven''t understood me this time my question is as follows: is it possible to get a monoclinic structure with orthorhombic lattice parameters ? Best regards ___ 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] Querry in a resultant structure
Hello again Here is the 3 different AFM configurations https://ibb.co/mqySFm Here are the 4 independent Ni atoms https://ibb.co/nt2nFm Now the big problem lies in if is it possible tp get a monoclinic structure (space group #11) with orthorhombic lattice parameters as we know that the rhombohedral structure in wien2k is represented bt a hexagonal lattice parameters. Best regards ___ 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] Querry in a resultant structure
Thank you pieper for your answer I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3, Ni4 down according the figure included. This is the procedure that I adopted: -supercell 1x1x1 P to make the 4 atoms Ni indepedent a - I make the Ni1 and Ni2 to be the atom Ni1 and the atoms Ni3 and Ni4 to be the atom Ni2. - sgroup to search a new space group - I got the new strycture with monoclinic space group but with orthorhombic lattice parameters. I want to know if this new structure is true or not. The non magnetic structure is as follows: NiS-MnP P LATTICE,NONEQUIV.ATOMS: 2 62_Pnma MODE OF CALC=RELA unit=ang 10.056514 6.692230 10.722761 90.00 90.00 90.00 ATOM -1: X=0.0050 Y=0.2500 Z=0.2000 MULT= 4 ISPLIT= 8 -1: X=0.9950 Y=0.7500 Z=0.8000 -1: X=0.5050 Y=0.2500 Z=0.3000 -1: X=0.4950 Y=0.7500 Z=0.7000 Ni NPT= 781 R0=0.5000 RMT= 2.08Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.2000 Y=0.2500 Z=0.5700 MULT= 4 ISPLIT= 8 -2: X=0.8000 Y=0.7500 Z=0.4300 -2: X=0.7000 Y=0.2500 Z=0.9300 -2: X=0.3000 Y=0.7500 Z=0.0700 S NPT= 781 R0=0.0001 RMT= 1.70Z: 16.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS Best regards ___ 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] Querry in a resultant structure
Dear wien users I am studing the magnetic structure of type III for a orthorhombic structure. After doing the supercell and labelling the independent atoms for spin-up and spin-dn atoms and using the sgroup command I got the following structure: The space group of a monoclinic structure and the lattice parameters are those of orthorhombic structure. NiS-MnP-afmIII P LATTICE,NONEQUIV.ATOMS: 4 11_P21/m MODE OF CALC=RELA unit=bohr 10.998349 10.005529 6.864228 90.00 90.00 90.00 ATOM -1: X=0.25021227 Y=0.1424 Z=0.2500 MULT= 2 ISPLIT= 8 -1: X=0.74978773 Y=0.8576 Z=0.7500 Ni1NPT= 781 R0=0.5000 RMT= 2.21Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.75024661 Y=0.50012576 Z=0.7500 MULT= 2 ISPLIT= 8 -2: X=0.24975339 Y=0.49987424 Z=0.2500 Ni2NPT= 781 R0=0.5000 RMT= 2.21Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.08986359 Y=0.75012482 Z=0.7500 MULT= 2 ISPLIT= 8 -3: X=0.91013641 Y=0.24987518 Z=0.2500 S 1NPT= 781 R0=0.0001 RMT= 1.81Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.41013993 Y=0.25012471 Z=0.7500 MULT= 2 ISPLIT= 8 -4: X=0.58986007 Y=0.74987529 Z=0.2500 S 2NPT= 781 R0=0.0001 RMT= 1.81Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS Best regards ___ 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] The magnetic structure for zinc blende non magnetic structure
Sorry the link is http://wien2k-algerien1970.blogspot.com/2016/06/structural-and-magnetic-properties-of.html 2017-10-13 8:11 GMT+02:00 Abderrahmane Reggad <jazai...@gmail.com>: > Dear Delamora > > It's up to now that I start to work with the magnetic structure of the > zinc blende one. > > > - The zinc blende structure for NiS has not been studied before and I am > studing the possibility of its existence. > > - In the literature, I found that the magnetic ground phase of the zinc > blende is of type III unlike the one of the NaCl which is of type II. > > - I have tried to construct the magnetic structure of the zinc blende > structure according to this link and I want to know if I am true or not. > > http://wien2k-algerien1970.blogspot.com/search/label/ > Magnetic%20structures?updated-max=2016-06-27T02:29:00%2B01: > 00=20=33=false > > My procedure is as follows: > > supercell 1x1x2 P > > NiS-ZB-afmIII > > P LATTICE,NONEQUIV. ATOMS 16 > MODE OF CALC=RELA unit=ang > 9.524223 9.524223 19.048446 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 2: X=0. Y=0. Z=0.5000 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 3: X=0.5000 Y=0.5000 Z=0. > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 4: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 5: X=0.5000 Y=0. Z=0.2500 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 6: X=0.5000 Y=0. Z=0.7500 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 7: X=0. Y=0.5000 Z=0.2500 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 8: X=0. Y=0.5000 Z=0.7500 > MULT= 1 ISPLIT= 8 > Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 9: X=0.2500 Y=0.2500 Z=0.1250 > MULT= 1 ISPLIT= 8 > S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 > LOCAL ROT MATRIX:0.000 0.000 0.000 > 0.000 0.000 0.000 > 0.000 0.000 0.000 > ATOM 10: X=0.2500 Y=0.2500 Z=0.6250 > MULT= 1 ISPLIT= 8 > S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 > LOCAL ROT MATRIX:0.000 0.000 0.000 > 0.000 0.000 0.000 > 0.000 0.000 0.000 > ATOM 11: X=0.7500 Y=0.7500 Z=0.1250 > MULT= 1 ISPLIT= 8 > S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 > LOCAL ROT MATRIX:0.000 0.000 0.000 > 0.000 0.000 0.000 > 0.000 0.000 0.000 > ATOM 12: X=0.7500 Y=0.7500 Z=0.6250 > MULT= 1 ISPLIT= 8 > S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 > LOCAL ROT MATRIX:0.000 0.000 0.000 >
Re: [Wien] The magnetic structure for zinc blende non magnetic structure
Dear Delamora It's up to now that I start to work with the magnetic structure of the zinc blende one. - The zinc blende structure for NiS has not been studied before and I am studing the possibility of its existence. - In the literature, I found that the magnetic ground phase of the zinc blende is of type III unlike the one of the NaCl which is of type II. - I have tried to construct the magnetic structure of the zinc blende structure according to this link and I want to know if I am true or not. http://wien2k-algerien1970.blogspot.com/search/label/Magnetic%20structures?updated-max=2016-06-27T02:29:00%2B01:00=20=33=false My procedure is as follows: supercell 1x1x2 P NiS-ZB-afmIII P LATTICE,NONEQUIV. ATOMS 16 MODE OF CALC=RELA unit=ang 9.524223 9.524223 19.048446 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.5000 Y=0.5000 Z=0. MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0.5000 Y=0. Z=0.2500 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.5000 Y=0. Z=0.7500 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0. Y=0.5000 Z=0.2500 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0. Y=0.5000 Z=0.7500 MULT= 1 ISPLIT= 8 Ni NPT= 781 R0=0.5000 RMT=2.2500 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.2500 Y=0.2500 Z=0.1250 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 10: X=0.2500 Y=0.2500 Z=0.6250 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 11: X=0.7500 Y=0.7500 Z=0.1250 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 12: X=0.7500 Y=0.7500 Z=0.6250 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 13: X=0.7500 Y=0.2500 Z=0.3750 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 14: X=0.7500 Y=0.2500 Z=0.8750 MULT= 1 ISPLIT= 8 S NPT= 781 R0=0.0001 RMT=1.8400 Z: 16.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000
[Wien] The magnetic structure for zinc blende non magnetic structure
Dear Delamora and wien users In a previous post about the magnetic structure of the non magnetic NaCl structure of NiO, Dr Delamora provided us in detail how to get this magnetic structure ( https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11519.html ). Now I need the magnetic structure for the zinc blende phase (non magnetic phase) of NiS with lattic parameter a= 5.12 A. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Thank you Gerhard for your advise I read and I understand What do you think if using the empirical parameters known give you calculated values for band gap and magnetic moment ten times or more than the experimental one. Before using my value for alpha parameter, I used the alpha value equal to 0.25 which gives me a band gap equal to 1.6 eV for NiS which have an experimental value equal to 0.eV. If you want to know why I have used my value have a look to mu article in the following link http://www.sciencedirect.com/science/article/pii/S0921452617303915 I found that the empirical values (especially 0.25) are not suitable for 3d transition metal sulphides. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Lyudmila I have forgotten to add the article link http://www.sciencedirect.com/science/article/pii/S0921452617303915 ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Martin I still confused and not convinced with my results. It's not the band gap of NiS to take as the only criterion for the choice of the amount of excact exchange, but also the experimental values of magnetic moment. This amount allows me to get magnetic moment values close to the experimental values for many 3d transition metal sulphides like NiS, CrS, FeS and CoS. For the use of EECE method for NiS semiconductor ; this later is not a sp semiconductor but a splitting d bands semiconductor. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Lyudmila in the following article I studied the 3 different possible orderings for the NiAs structure for the NiS compound and I found that the I-type order is the most stable which is consistent which all theoritical and experimental results. It's found also that all transition metal compounds cristallizing in the NiAs structure ( that I found ), if they are antiferromagnetic will be in the I-type order. Therefore I was satisfied with the study of the 3 configurations (nm, fm and afmi) to find the afmI phase to be the most stable. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Laurence The amount of 0.05 of exact exchange is the value that gives a gap value equal to the experimental one for nickel sulphide and close values for magnetic moments for some 3d transition metal sulphides like CrS, FeS, CoS and NiS. You can check my article about the nickel sulphide http://www.sciencedirect.com/science/article/pii/S0921452617303915 Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi all I have repeated the calculation using ec and cc criterion equal to 0.1 and 0.0001 respectively and I have found the magnetic moment to be lesser with the value of 0.0002 MB. Here are the input files VS.struct *** VS-hex H LATTICE,NONEQUIV.ATOMS: 3 164_P-3m1 MODE OF CALC=RELA unit=ang 6.020859 6.020859 11.637259 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 V 1NPT= 781 R0=0.5000 RMT=2.4200 Z: 23.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 4 V 2NPT= 781 R0=0.5000 RMT=2.4200 Z: 23.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.6667 Z=0.2500 MULT= 2 ISPLIT= 4 -3: X=0.6667 Y=0. Z=0.7500 S 1NPT= 781 R0=0.0001 RMT=2.0800 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS VS.ineece -12.0 2 emin natom 1 1 2 iatom nlorb lorb 2 1 2 iatom nlorb lorb EECE HYBR / EECE mode 0.05 amount of exact exchange VS.indm ** -12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index VS.inst * V Ar 2 3, 2,2.0 N 3, 2,1.0 N 4,-1,1.0 N 4,-1,1.0 N V Ar 2 3, 2,1.0 N 3, 2,2.0 N 4,-1,1.0 N 4,-1,1.0 N S Ne 3 3,-1,1.0 N 3,-1,1.0 N 3, 1,1.0 N 3, 1,1.0 N 3,-2,1.0 N 3,-2,1.0 N END of input (instgen_lapw) NB: Even in ferromagnetic (spin-polarized) calculation i found a similar value for magnertic moment. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ 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] (no subject)
Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi All I have used the PBE+EECC calculation for 3 configurations: nm, fm and afm I and I found that the afm I is the most stable. The energy criterion and charge are 0.001 Ry and 0.001 e respectively. I don't worry about if the material is really antiferromagnetic or paramagnetic because of: 1- I found only one experimental study that they found the compound to be pauli magnetic and one theoritical study which they found the compound to be non magnetic and these two studies are not sufficient to judge the compound to be in a such state. The theoritical study used the GGA method which is not good for correlated systems. 2- In the anfiferromagnetic state afm I in the NiAs structure for vanadium sulphide I found the following results: MMI for V1: 0.05 MB MMI for V2 :- 0.05 MB MMI for S:0 MB My questions are now: what's the definition of non magnetic compound ? I think we can talk about non magnetic calculation and not about non magnetic compounds. As Blaha said we can't silulate the paramagnetic state or at at least it's difficult to do it because we can't orientate the spins randomly ang maintain the total magnetic moment equals to zero. Because of the Hind's prediction and because the impaired number of the V2+ ion to equal 3 I believe the atomic magnetic moment to be different from zero. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Gerhard 1- The charge criterion was 0.001 e 2- I didn't started from a converged PBE calculation 3- The amount of exact exchange use leads for results consistent with experiment for the other 4 compounds. 5- Geometrical optimization leads to AFM 1 to be the most stable 6- i found only experimental study to predict the paramagnetic state I hope I answer well your question Best regards and many thanks ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Hi Martin The problem is that I want to know if it's possible to get a such value of 0.05 MB for atomic magnetic moment for the AFM state of vanadium sulphide in NiAs structure. Hafner and Hobbs have found all the calculations converged to the non magnetic state because they have used the GGA method. To get the AFM state they have to use either the EECE or GGA+U methods. I hope you touch the problem Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
I have made calculations for 5 3d transition metal sulphides with the method PBE+EECE and I have found that all the results are ok with the exception of the vanadium sulphide. I have made 3 calculations (nm, fm and afmI ) to determine the magnetic state for all the compounds and I found them to have afm state. The problem is about the atomic magnetic moment of vanadium and for the other results which are not reliable because there is one study where they used the non magnetic and paramagnetic states with the same meaning which is contrary to what said Pr Blaha and they mentionned that they have found to be non magnetic without details. You will find the study in the following link https://www.researchgate.net/profile/J_Hafner/publication/216328826_Magnetism_and_magneto-structural_effects_in_transition-metal_sulfides/links/00463525eaa9e1230f00.pdf Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Thanks martin Experimentally they found that the vanadium sulphide is a pauli paramagnetic but I have found it to be antiferromagnetic like other transition metal sulphides but the magnetic moment value equals almost zero despite the fact that vanadium has 3 inpaired electrons. Best regards ___ 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] About the magnetic moment of vanadium in vanadium sulphide
Dear wien2k users I have calculated the magnetic moment of vanadium sulphide in NiAs structure using the EECE méthod with alpha parameter equals to 0.05. despite the fact that the number of inpariated electrons is equal to 3 I found that the magnetic moment of vanadium is equal to 0.05 MB which is inconsistent with the prediction of Hund. Best regards ___ 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] How to know if the M+2 has a high spin from calculation?
thank you Martin Gerhard Peter and Laurence for the answers I think the conclusion is as follows: The high or the low spin configuration of an ion is selected within the initialization and the best choice is appared in the result as in the case of Fe2+ ion. For the bond valence sums alternative I didn't understand it. Would give us an example. Best regards ___ 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] How to know if the M+2 has a high spin from calculation?
Hello again I have found in the literature that the spin state configuration is like the magnetic configuration. So we have to make 2 calculations: one for the high spin configuration and another one for the low spin configuration and we look after for the configuration more energetically stable. I want to know if the things are so in the wien2k code or it behaves differently and can determine alone which spin state is the more energetically stable. Best regards ___ 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] How to know if the M+2 has a high spin from calculation?
Thank you victor for your answer The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a high spin configuration. In wien2k code, where have we to look to check if , for example, the iron ion has a high spin configuration. Best regards ___ 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] How to know if the M+2 has a high spin from calculation?
Dear wien2k users We know that the ion Fe+2 has a high spin configuration (3d6 (teg(4) eg(2)) because the crystal field effect.. How to check that from calculation ? Best regards ___ 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] How to simulate the ionic state of a compound?
Thank you Pieper and Luania for the deep explanations Now the picture is very clear to me. Before i didn't know how does a dft code work and somestime I have ambiguities between what magnetudes can we manage in a dft code (wien2k) and those got from results of calculation. Thank you again Luania for the articles Best regards 2017-08-24 1:23 GMT+01:00 Abderrahmane Reggad <jazai...@gmail.com>: > Thank you for all for the rich discussion > > If I introduce the Ni atom and I change the Z number to 27 or 26 it still > nickel because the atom is ont only Z and I change Z the number of neutrons > and protons still inchanged.As I mentionned when I have changed Z I have > observed that the total energy changes. > > An other question: We suppose that the ionic state of NiO is a result from > the electron density , can we force this ionic state to be Ni+3S-3 and it's > yes how? > > Best regards > > > > 2017-08-24 0:43 GMT+01:00 Abderrahmane Reggad <jazai...@gmail.com>: > >> Hello >> >> The reason for my question is that I don't how does a DFT code work and I >> want to know if the ionic state is a result or an assumption. >> >> Thank you for contribution to clarify the picture. >> >> Best regards >> > > ___ 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] How to simulate the ionic state of a compound?
Thank you for all for the rich discussion If I introduce the Ni atom and I change the Z number to 27 or 26 it still nickel because the atom is ont only Z and I change Z the number of neutrons and protons still inchanged.As I mentionned when I have changed Z I have observed that the total energy changes. An other question: We suppose that the ionic state of NiO is a result from the electron density , can we force this ionic state to be Ni+3S-3 and it's yes how? Best regards 2017-08-24 0:43 GMT+01:00 Abderrahmane Reggad <jazai...@gmail.com>: > Hello > > The reason for my question is that I don't how does a DFT code work and I > want to know if the ionic state is a result or an assumption. > > Thank you for contribution to clarify the picture. > > Best regards > ___ 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] How to simulate the ionic state of a compound?
Hello The reason for my question is that I don't how does a DFT code work and I want to know if the ionic state is a result or an assumption. Thank you for contribution to clarify the picture. Best regards ___ 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] How to simulate the ionic state of a compound?
Dear wien users I want to simulate the NiO compound in its ionic state. We know that the Ni and O atoms have in their neutral state the atomic numbers 28 and 8 respectively. Now, if we want to study the ionic state of the compound Ni+2O-2, should we modify the atomic numbers to Z=26 for Ni and Z=10 for O, or the wien2k code do the operation instead of us? NB: When I change the Z number for Ni atom I found a change in the energy value. Best regards ___ 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] About the package OrthoOpt
Dear wien2k users I have done structural optimization for orthorhombic structure using OrthoOpt packge of Tomas Kana but it works well. How to fix the problem? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] Tetragonal lattice parameters optimization
Hello To optimize the tetragonal structure as for the hexagonal structure you can use the 2D-optimize package included in the wien2k code as in the following link: https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of-hexagonal-and.html Good luck -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
You have right Dr gavin When I have opened the link in another web browser I could get the new version of userguide.I get the same version after I have delete the cash data. Thanks Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
Thanks Dr gavin for all I still get the old version , I don't know why Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
Thank you Dr for your detailed explanation as usual. Now, It becomes clear to me But the link of the userguide is for that of WIEN2k 14.2 version. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to use the LIBXC library?
Dear wien developpers The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented and how to combine the different functionals for exchange and correlation to get a result close to the experimental one. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Thanks again Dr Gavin * I see that the procedure in w2web is different from that of terminal * I couldn't understand why use x lapw1 -band -dn -orb when up is selected and use x lapw1 -band -up -orb when dn is selected * Do we make one plot for both spins or one plot for every spin? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 <+213%20561%2086%2019%2063> Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. On other side, I think the new library LIBXC contains all the formulas of the didderent parts for energy and potential. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Thank you Dr Gavin for the detailed explanation Can we adopt this procedure for band structure x lapw1(c) -band -up -orb # eece potential is included by orb x lapw1(c) -band -dn -orb x spaghetti (-c) -up x spaghetti (-c) -dn Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Thank you again Dr Gavin for the answer Effectively what you have said The adding of the flag "-eece" doesn't make error but it doesn't make change Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Yes I have read this subject but I am looking the formulas of GGA(PBE) functional Dr gavin has given a reference for the formulas for the energy parts but i am still waiting for the potential parts. Thank you Dr Gerhard for the effort Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
I am sorry I have made mistake The main script x_lapw has a flag " -eece " and the script x lapw1 doesn't I don't know what's the difference between them And about the difference between the x lapw1 and x lapw1 -eece commands lies in the fact that the first is for standard method (gga or lda ) while the latter is for the gga+eece or lda+eece. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Thanks Dr Gavin for your answer - The the -eece flag exists for the script x lapw ( page 58 of the usetguide ( http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ) and I tried it and it works well. - Even for spaghetti I have executed the following command and it doesn't give error but i don't know if it's correct or no. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Thank you Dr Gavin for your ansswer It's what I am looking for . What about the formulas of the potentials Pc and Px? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Hello again I have found the procedure for DFT+U and I have deduct that for onsite hybrid as follows and I want to know if it's correct: - *Band Structure* 1. copy case.klist (case= hcp,fcc,bcc,sc) 2. copy case.insp and enter the value of Efermi in case.scf2 3. verify Emin Emax (-3.5 3.5)in the files case.in1(c), case.klist 4. x lapw1(c) -band -up -eece 5. x lapw1(c) -band -dn -eece 6. x spaghetti (-c) -up -eece 7. x spaghetti (-c) -dn -eece - *DOS* 1. x kgen : triple the k-pointd number 2. verify Emin Emax (-3.5 3.5) dans case.in1(c), case.klist 3. copy case.int 4. x lapw1(c) -up -eece 5. x lapw1(c) -dn -eece 6. x lapw2(c) -up -qtl 7. x lapw2(c) -dn -qtl 8. x lapwdm(c) -up 9. x lapwdm(c) -dn 10. x orb -up 11. x orb -dn 12. enter the value of Efermi (grep :FER *scf -last value) in the case.qtl(up/dn) 13. edit the file case.int by respecting the files case.struct and case.qtl 14. x tetra (-c) -up -eece 15. x tetra (-c) -dn -eece Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] How to calculate Band structure and DOS by the onsite hybrid method
Dear wien users What's the procedure used to calculate the band structure and DOS using the onsite hybrid method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Thank you Mr Boulet for you reply. I have already done this search and I couldn't find the formulas implemented in the wien2k code for the functional PBE. Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The correlation and exchange formulas of potential and energy for PBE functional
Dear wien developpers I need the formulas of the correlation and exchange potentials and energies (Pc, Px, Ec and Ex) for the functional PBE implemented in the wien2k code . Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] problem in 2Doptimize.job or in my method ...
For a beginner, and to use the 2Doptimize package with the method PBE+U he has to following procedure: - create a session using the w2web interface and put in the working repertory the following files: * case.struct with reduction factor equals to more than 10 percent to reduce Rmts * case.inst * case.inorb * case.indm (case.indmc) - execute the the initialization throw the w2web interface - Run the package 2Doptimize by using more than 5 values for volumes (it's preferable to use 7 or 8 values because we will find ourselves to omit some bad values during analyzing ): -9,-6,-3,0,3,6 and 9 and even 12. - modifing the 2Doptimize.job as follows: * comment this line: #run_lapw -ec 0.0001 * uncomment this line and add some switches: runsp_lapw -orb -ec 0.0001 # you can add -p and -cc 0.001 Good Luck Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The results of the 2Doptimize package
Thank you Prof Laurence for the information I have been knowing how to do that before until finding a converse statement in the guide of the 2Doptimize package that have confused me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The results of the 2Doptimize package
Thank you Prof Blaha This is what I did until I found in the guide of the 2Doptimize package to uncomment this line for the SP case it would be confusing for me. Thank you again -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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] The results of the 2Doptimize package
Thank you very much Dr Guechi for your help Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie ___ 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
