[Pw_forum] how to generate gipaw-pseudopotentials

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[Pw_forum] Fermi energy in 'scf' and 'nscf'(XQ Wang)

>Dear Wang, Dear Prasenjit, > >In principle both the scf & nscf should give exactly the same value of Fermi >energy if your calculations are converged w.r.t. the k-point sampling >(since evaluation of Fermi energy involves numerical integration in >k-space).The fact that that the two procedures

[Pw_forum] fermi level

Dear vega, The "Fermi energy" is the highest occupied energy, and for an insulator this is the valence band maximum. Just plot the DOS or the bands and look for the gap and your "Fermi energy" is at the bottom of the gap. Alternatively, for insulators make sure you have occupations='fixed' and

[Pw_forum] fermi level

Dear Vega, > How about the case for semi-conductors like TiO2? When > calculations for TiO2 was achieved, I can't find any > information about > Fermi energy in my output file. Let me resend you my reply to almost the same question of Padmaja Patnaik. Please see below. Bests, Eyvaz. --- On

[Pw_forum] how to generate gipaw-pseudopotentials

Dear Yuan, There is a very short introduction at the second half of http://www.impmc.jussieu.fr/~software/gipaw/instructions.html If you need further help please let us know. Greetings, apsi PS Please notice that GIPAW != PAW; the former is used for the calculation of

[Pw_forum] how to generate gipaw-pseudopotentials

> Dear all, > I am about to calculate g tensor of EPR using GIPAW,as I know it need a > gipaw-pseudopotential,but I do not know how to generate > gipaw-pseudopotentials.Is there some examples? Take a look into ~/espresso-4.x/atomic_doc/paw_library The README explains what the subdirectories

[Pw_forum] Fermi energy in 'scf' and 'nscf'(XQ Wang)

hi, as emphasized many times on this forum the correct fermi is the one calculated with a k-mesh that is spread over the whole brilluoin zone ...NOT the one that comes out of a band structure calculation which is from a k-mesh that is along symmetry directions. s.auluck --

[Pw_forum] Fermi energy in 'scf' and 'nscf'(XQ Wang)

ctronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080814/834663b0/attachment-0001.htm