[CPMD-list] TDDFT force calculation not compatible with NLCC pseudopotential?

[Axel Kohlmeyer]

On Mon, 25 Jun 2007, Hua Bao wrote:

[...]

HB> If it is the case, can anyone give me some suggestions on choosing a proper
HB> pseudopotential of Titanium? There is only NLCC pseudopotential for Ti in
HB> CPMD package.

you could try the corresponding goedecker pseudopotentials:

http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cpmd/pade/Ti-q12

http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cpmd/pade/Ti-q4

for the -q12 you'll have to check convergence wrt. to plane wave cutoff
(goedecker pseudopotentials are usually 'hard' and this one includes 
the semi-core electrons). the -q4 should be similar to the one you are 
currently using, but is lacking the NLCC, so i would expect it to work
best for metallic Ti, or generally Ti in low oxidation state.

hope that helps,
  axel.

HB>  
HB> Thanks,
HB> Hua Bao
HB>  
HB> Graduate Student
HB> School of Mechanical Engineering 
HB> Purdue University
HB> Office Tel: (765) 494-6944 
HB>  
HB> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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