VDOS from BLYP is ok

Axel akoh... at gmail.com
Fri Apr 18 22:47:00 CEST 2008



On Apr 18, 2:09 pm, "LIANG Yunfeng" <liangy... at gmail.com> wrote:
> Dear All,
>
> cp2k with BLYP and GTH is actually doing fine with VDOS (see below why:
> don't be angry)...
>
> In order to figure out what happened with my calculation, I finish one of
> the cp calculation for comparison, then I just realized I have ever made a
> change in my input file to calculate the oxygen VDOS. I forgot changing it
> back....
>
> PS: to do a calculation with full electron, the OT needs more steps to
> converge...Using the similar input as the GPW+GTH calculation would lead to
> the temperature change a lot (probably because the electron at some steps
> don't converge to ground state). After using 200 steps CSVR and 1000 step
> Nosewith more OT steps, it seems work fine. Any comment?

dear yunfeng,

if you get high potential energy when switching between GPW/psp
and GAPW/all-electron, then most likely your parameters for the
all-electron (or the GPW?) are not correct. there may be small
differences, but if you use the same functional, and have a
well behaved system (water?) then you should get the same potential
surface (i.e. no significant temperature increase).

at least this is what i saw for my calculations of ions in water...

cheers,
   axel.




>
> cheers
> Sincerely, Yunfeng


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