[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

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

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

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

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

[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)

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;

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

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

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

[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

[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?

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