VDOS from BLYP is ok
liangy... at gmail.com
Fri Apr 18 20:09:10 CEST 2008
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
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?
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