[Wien] Fermi energy & SO calculation
Dear prof. Tran, I appreciate your prompt response. I understand that the k-mesh for the band structure plot is not suitable for calculations of DOS. Please, if I understand correctly: If I increase the number of K-points, then for DOS we use Efermi from case.scf2? The same for Fermi surface calculation? And for Band Structure we always use :FER *scf -last value (from saved data)? Thank you Arena ___ 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] Fermi energy & SO calculation
case.klist_band is suitable ONLY for band structure plotting. Yes, tetra (DOS) will use :FER in case.scf2. For Fermi surface, I understand from the UG that the Fermi energy used is the one specified for spaghetti (i.e., case.scf). On Wednesday 2017-03-29 17:03, Arena Konta wrote: Date: Wed, 29 Mar 2017 17:03:04 From: Arena Konta Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] Fermi energy & SO calculation Dear prof. Tran, I appreciate your prompt response. I understand that the k-mesh for the band structure plot is not suitable for calculations of DOS. Please, if I understand correctly: If I increase the number of K-points, then for DOS we use Efermi from case.scf2? The same for Fermi surface calculation? And for Band Structure we always use :FER *scf -last value (from saved data)? Thank you Arena ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Discontinuity in Seebeck coefficient
yes, i think its correct but you should fix your zero chemical potential, because in doped materials the Fermi level moves into the band gap. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Mercredi 29 mars 2017 13h06, Pascal Boulet a écrit : Hello, If I understand correctly, this is not a discontinuity and the result is correct. When the chemical potential is in the valence band (p-doping) S is positive (transport by holes). When the chemical potential is in the conduction band (n-doping) S is negative (transport by electrons). In between S must be zero somewhere. « Where » is in the band gap, where there is no carriers. Best regardsPascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIEAix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 MarseilleTél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr Le 28 mars 2017 à 10:24, elsa...@alumni.uv.es a écrit : Dear Wien2k users, I was calculating the transport properties for 2D material. In my results when I represented the seebeck coeffecient as a function of the chemical potential, I found discontinuty in the seebeck coefficient as I have many zero values for it at different value of the chemical potentials. I don't know if this behaviour is normal or may be I have a problem in the calculation. I attached in this message the shape of the curve for the case to be able to see it. Best regards Ana ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien 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] Help about mBJ
Hi, It is not from experiment, from theoretical investigation, yes it does not exist. Best Regards, 2017-03-29 14:22 GMT+03:00 hüsnü kara : > Hi, > > I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV > with mBJ > > Best Regards, > > 2017-03-29 13:43 GMT+03:00 hüsnü kara : > >> Dear Wien Users, >> >> I study on magnetic quaternary-Heusler alloys. I did band structure >> calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps >> with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ >> approximation is not appopriate for quaternary-Heusler alloys? >> >> Best Regards, >> >> Hüsnü Kara >> >> --- >> > > > > -- > > Hüsnü Kara > > Doktora Öğrencisi/ PhD Candidate > Yıldız Teknik Üniversitesi/ Yildiz Technical University > İstanbul / Turkey > > -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ 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] Discontinuity in Seebeck coefficient
Hello, If I understand correctly, this is not a discontinuity and the result is correct. When the chemical potential is in the valence band (p-doping) S is positive (transport by holes). When the chemical potential is in the conduction band (n-doping) S is negative (transport by electrons). In between S must be zero somewhere. « Where » is in the band gap, where there is no carriers. Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr Le 28 mars 2017 à 10:24, elsa...@alumni.uv.es a écrit : > Dear Wien2k users, > I was calculating the transport properties for 2D material. In my results > when I represented the seebeck coeffecient as a function of the chemical > potential, I found discontinuty in the seebeck coefficient as I have many > zero values for it at different value of the chemical potentials. I don't > know if this behaviour is normal or may be I have a problem in the > calculation. I attached in this message the shape of the curve for the case > to be able to see it. > Best regards > Ana > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fermi energy & SO calculation
Dear All, I have problem with determination of the right value of Fermi energy in my SO calculation. Which value should I use to plot bandstructure, DOS and Fermi surface? When Ef from case.scf should be equal the one from case.scf2 ? What i we use mJB potential? SCF: (100 000 k-points) lapw0 lapw1 lapwso lapw2 -c -so lcore mixer in cycle 98ETEST: .00135000 CTEST: 0 ec cc and fc_conv 1 1 1 > stop Then: case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Bandstructure (the same number of k-points) lapw1 -band lapwso lapw2 -band -qtl -so -c spaghetti -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY = 0.5268010276 (!!!) DOS (the same number of k-points) lapw1 lapwso lapw2 -qtl -so -c case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Fermi surface kgen -so (500 000 k-points) lapw1 lapwso lapw2 -so -fermi -c -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5199105116 Thank you Arena, Moscow ___ 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] Help about mBJ
NO you cannot make such a conclusion, it would imply that always the method is correct that gives the largest band gap, this is nonsense. What is the band gap from experiment ? I guess it is not known because the compounds do not exist, do they ? 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 hüsnü kara [husnukar...@gmail.com] Gesendet: Mittwoch, 29. März 2017 12:43 An: A Mailing list for WIEN2k users Betreff: [Wien] Help about mBJ Dear Wien Users, I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for quaternary-Heusler alloys? Best Regards, Hüsnü Kara --- ___ 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] Help about mBJ
Hi, I mean that with mBJ and without mBJ. It is 0.6 eV without mBJ, 0.5 eV with mBJ Best Regards, 2017-03-29 13:43 GMT+03:00 hüsnü kara : > Dear Wien Users, > > I study on magnetic quaternary-Heusler alloys. I did band structure > calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps > with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ > approximation is not appopriate for quaternary-Heusler alloys? > > Best Regards, > > Hüsnü Kara > > --- > -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ 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] Fermi energy & SO calculation
Hi, "lapw1 -band" uses case.klist_band instead of case.klist. case.klist_band contains the k-points along your chosen k-path in the BZ, such that the electron density and Fermi energy generated by lapw2 are nonsense. FT On Wednesday 2017-03-29 11:56, Arena Konta wrote: Date: Wed, 29 Mar 2017 11:56:22 From: Arena Konta Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] Fermi energy & SO calculation Dear All, I have problem with determination of the right value of Fermi energy in my SO calculation. Which value should I use to plot bandstructure, DOS and Fermi surface? When Ef from case.scf should be equal the one from case.scf2 ? What i we use mJB potential? SCF: (100 000 k-points) lapw0 lapw1 lapwso lapw2 -c -so lcore mixer in cycle 98ETEST: .00135000 CTEST: 0 ec cc and fc_conv 1 1 1 stop Then: case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Bandstructure (the same number of k-points) lapw1 -band lapwso lapw2 -band -qtl -so -c spaghetti -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY = 0.5268010276 (!!!) DOS (the same number of k-points) lapw1 lapwso lapw2 -qtl -so -c case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 Fermi surface kgen -so (500 000 k-points) lapw1 lapwso lapw2 -so -fermi -c -so case.scf :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5200132045 (the last one) case.scf2 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5199105116 Thank you Arena, Moscow ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Help about mBJ
Hi, What is the value of :GAP in case.scf of the two calculations? What do you mean with "GGA+mBJ"? On Wednesday 2017-03-29 12:43, hüsnü kara wrote: Date: Wed, 29 Mar 2017 12:43:18 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Help about mBJ Dear Wien Users, I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for quaternary-Heusler alloys? Best Regards, Hüsnü Kara --- ___ 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] Lattice thermal conductivity
Dear Peter Blaha and Wien Users, Is there any free code to calculate lattice thermal conductivity by Wien2k output? Best Regards, -- Hüsnü Kara ___ 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] Help about mBJ
Dear Wien Users, I study on magnetic quaternary-Heusler alloys. I did band structure calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ approximation is not appopriate for quaternary-Heusler alloys? Best Regards, Hüsnü Kara --- ___ 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] Discontinuity in Seebeck coefficient
28.03.2017 12:24, elsa...@alumni.uv.es wrote: > I was calculating the transport properties for 2D material. Nobody answers your letter because, IMHO, either nobody knows (?), or nobody understands the question (me, for example). No use to repeat, try and make it clearer. > In my results when I represented the seebeck coeffecient I do not know what is seebeck coeffecient. asa function of the chemical potential, I do not know how you did this. I found discontinutyin the seebeck coefficient as I have > many zero values for it at different value of the chemical > potentials. I do not see this at your picture, there is a pure unknown line, and it's not clear what are the values obtained. I don't know if this behaviour is normal I don't know also. > or may be I have a problem in the calculation. May be, there is no information in your letter. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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
