Looking for zero frequencies
An Ghysels
an.gh... at gmail.com
Fri Apr 9 16:05:59 UTC 2010
Dear Hutter,
Indeed, I noticed the same effect, i.e. that typically the
translational modes are well decoupled. However, I saw this effect
mainly for gas molecules. For this periodic structure, I do not agree
that the frequencies change little: eg the values -0.14095 and 0.50894
(projected) are largely influenced by the projection:
=====
Same snippet as before:
VIB| Cartesian Low frequencies ----0.44072 -0.10876E-01
0.12458 0.69806
VIB| Cartesian Low frequencies --- 0.71490 1.4715
2.0898 3.8120
VIB| Cartesian Low frequencies --- 5.8007
VIB| Frequencies after removal of the rotations and translations
VIB| Internal Low frequencies ----0.14095 0.50894
1.4072 2.0559
VIB| Internal Low frequencies --- 3.6794 5.7900
25.027 25.504
=====
So for this simple diamond case the translational modes are not
decoupled. What do you think?
On the other hand, I wonder what XC grid settings you suggest and, in
your experience, to what order of magnitude one can decrease the
zeros?
An
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