to generate basis sets
yon... at gmail.com
Mon Dec 8 13:51:20 UTC 2008
Thank Teo and flo, I did select the MODE_SELECTIVE section in my
input file. It is a silly mistake, I am very sorry.
And it is proved that I shall do more work before ask
On 12月8日, 下午7时55分, flo <fsch... at pci.uzh.ch> wrote:
> Hi Fujun,
> as Teo said, this is the output of a mode selective run. This
> algorithm does not remove the translational or rotational degrees of
> It simply converges the frequency you want, and then all eigenvectors/
> values of the Hessian are printed. Its difficult to remove these DOF,
> since all modes are linear combinations of the displacement vectors.
> Nevertheless, if you once use molden to look at the vibrations, you
> will see, that only the 151cm-1 mode is a stretching while the others
> are rotation/translation.
> Back to what Teo said. This algorithm is not ment to be used for a
> system with 2 atoms, you will never gain anything. This algorithm is
> useful for huge systems, and there, you won't care about having
> If you want something similar to Teos file, remove the MODE_SELECTIVE
> section in your input and a full Normal mode analysis is performed,
> which is what Teo posted.
More information about the CP2K-user