[CPMD-list] Energy components in PIMD

[Łukasz Walewski]

Dnia 2008-04-29, wto o godzinie 12:57 -0400, Axel Kohlmeyer pisze:
> On Tue, 29 Apr 2008, ukasz Walewski wrote:
> 
> dear lukasz,

Dear Axel,

I just wanted to give you an update on my progress. I did the NVE runs
with USPP, CUTOFF=30 Ry and DUAL=8,10 and also with MT, CUTOFF=70 Ry and
DUAL=4. The EKINC has very similar drift as for previous runs, i.e.
USPP, CUTOFF=30 Ry and DUAL=4 - see
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/EKINC.png and
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/EKINC.agr

The same directory contains the input files:
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/uspp-dual4.inp
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/uspp-dual8.inp
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/uspp-dual10.inp
http://bioexploratorium.pl/ljw/cpmd/nvt/test1/mt-dual4.inp


[...]

> so i would suggest you repeat the NVE tests (and NVT without 
> a thermostat on the electrons) with a DUAL of 6, 8 and 10
> and see if that improves the situation and to what degree.

The above shows that increasing DUAL does not improve the situation in
my case.

> i would also do one test with norm conserving potentials to
> see how they compare.

From the tests above the drift with norm-conserving pseudos is a bit
smaller that with ultra soft ones, but it is not fully cured.

I have run out of the ideas on what can be wrong...

Kind regards,
Lukasz