Ok many thanks for the help Best regards, Jacopo Simoni
On 26 May 2017 at 00:03, Paolo Giannozzi <[email protected]> wrote: > 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 >
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