[Pw_forum] finding symmetry
giannozz at nest.sns.it
Tue May 27 19:00:06 CEST 2003
On Friday 23 May 2003 16:37, ma Yanming wrote:
> [...] this problem is from that the fractional translation
> is incompatible with the FFT grid.
> Is this behavior of finding less symmetries harmful to the calculation
> without concerning the calculating time?
no, it is not. The system must converge to the solution with the
good symmetry, whether it is imposed or not.
> How to solve it if I have to fix the unit cell and ecutwfc?
you can specify in input a slightly enlarged (or reduced, at your risk)
FFT grid that is commensurate with the fractional translation
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050509412
Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
More information about the users