Yes On Fri, May 26, 2017 at 8:01 AM, Jacopo Simoni <[email protected]> wrote: > Many thanks for the answer. > > This means that the G+k points written in the gkvectors.xml file are the > ones such that > > \hbar^2|k+G|^2/(2m) < Ecut > > and they form a sphere not a parallelepiped > I am right ? > > On 25 May 2017 at 23:49, Paolo Giannozzi <[email protected]> wrote: >> >> Only plane waves with \hbar^2(k+G)^2/(2m) < Ecut are included. The >> regular grid in G-space must be large enough to include all of them, >> but it also includes a significant amount of plane waves that exceed >> the cutoff. >> >> Paolo >> >> On Fri, May 26, 2017 at 2:46 AM, Jacopo Simoni <[email protected]> wrote: >> > Dear PWSCF users, >> > >> > I am doing a simple scf calculation for a system of 100 Hydrogen atoms >> > in a >> > simple cubic cell. >> > >> > I am generating the wave functions with wf_collect=.true. for a single K >> > vector (0,0,0). >> > >> > From the scf output I realized that the total number of G vectors >> > printed on >> > the file is 847. I am using ecutwfc=20.0 and the shape of the Kohn-Sham >> > matrix is >> > >> > Kohn-Sham wave functions dimensions=(847, 52) >> > >> > where 52 corresponds to the number of bands that I am using in the >> > calculation. >> > >> > However, I am wondering why in the gkvectors.xml file I have a list of G >> > vectors ranging between -5 and 5 times 2*pi / a (a is the lattice >> > parameter) >> > along each primitive lattice direction. >> > >> > The total number of points in such a regular grid should be 11*11*11 = >> > 1331 >> > that is clearly different from 847. What is the meaning of the missing >> > 484 G >> > vectors in the grid ? I am a bit confused could you please explain to me >> > these results ? >> > >> > Many thanks in advance, >> > >> > Jacopo Simoni, >> > Los Alamos National Laboratory >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
