the input file
liangy... at gmail.com
Tue Apr 15 00:34:29 CEST 2008
I would like to repeat the calculation for liquid water (with 32 molecules)
with all-electron GAPW method, presented in PCCP 2(2000)2105. Could you
please send me an input file for that?
Some of my experiences show that cp2k works fine for water system: the VDOS
is fine as far as LDA (Pade) XC functional is used. However, when I use BLYP
XC functional, the first peak is with much higher intensity(which is
probably not true). I know the GTH PP may be the cause. However, GAPW
with GTH plus BLYP doesn't reduce the intensity. In the meanwhile, GAPW
with full electron does reduce the intensity as you have shown in your
paper. So I'm very interested in repeating your calculation, your help will
certainly reduce my meaningless testing...
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user