Re: [Wien] Incomplete DOS

Thank you, this solved both problems, the plot is complete and the y axis are now correct. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peter Blaha Enviado: martes, 15 de septiembre de 2015 08:43 a. m. Para: A Mailing list for WIEN2k

[Wien] Optic

Dear Developers and Users, I need some guidance. I understand that in gga/lda the Kohn-Sham eigenstates are regarded as excited only when the scissors operator is non zero, is this correct? If yes then how valid is optical calculation when the scissors operator is set to zero? If no then what b

Re: [Wien] Incomplete DOS

You never told us that you do SO !! There is another Emax in case.inso, which you need to increase. On 09/15/2015 03:39 PM, delamora wrote: Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this inform

Re: [Wien] Incomplete DOS

I meant that the "y" axis were [-1:1] De: delamora Enviado: martes, 15 de septiembre de 2015 08:39 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: Incomplete DOS Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I t

Re: [Wien] Incomplete DOS

Gerhard, Thanks Checking further I tried Fe, I had no problem, it was OK, but when I tried with SO then the plot ended shortly after Ef With this information I tried Pd without SO and the plot came OK, I repeated the calculation with SO and again the plot stopped below Ef, only the up spin plot

Re: [Wien] Diference in EFG values

Right I forgot to mention about XC potentials. Identical Potentials were used. I already read the document related to computing EFG by WIEN2K. How to isolate the EFG contribution of Co-3p? On Tue, Sep 15, 2015 at 2:55 PM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > According to my

Re: [Wien] Diference in EFG values

According to my understanding, core-state with tag F are valence states. AM I right? If yes then why it is taking 3P states as valence states? The valence electrons for Co are 3d7, 4s2. You use the words 'valence electrons' in the traditional 'chemical' way as states outside the noble gas core.

Re: [Wien] Diference in EFG values

Dear Prof. Stefaan and Blaha Thank you for your reply. Actually I have to reduce separation energy to -8.5 Ry because core leakage issue was appearing with Ge. If I focus on Co, the useful information is: *Magnetic moment * VASPWIEN2K Co1 2.530:MMI001:

[Wien] need your help please

Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwi

Re: [Wien] volume optimistion in doping

Yes, and no. You should think about what you really have. Do you have a compound where the lattice parameter is set by 10^N atoms of bulk not the dopant. In this case it is incorrect to change the lattice parameter, but you need a large enough supercell to adequately model the local relaxations (

[Wien] volume optimistion in doping

Dear Sir, I generally perform volume optimization during calculation of materials. Does the same apply for doped materials also. yours faithfully, kabita ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/lis

Re: [Wien] Incomplete DOS

did you check that the file case.dos1dn, case.dos1evdn, case.dosvup, and case. dos1evup are ok ? can you use them to plot the DOS ? 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