[CPMD-list] USPP + mesh kpoints for geometry optimization

[Axel Kohlmeyer]

On Thu, 13 Mar 2008, Charles Chen wrote:

CC> Dear CPMD users,

dear charles,
 
CC> I just want to confirm this. The version I have (3.9.1) does not support 
CC> mesh point with USPP.

no (official) version of CPMD (the code) supports 
k-points with USPPs. IIRC, a while ago, a graduate
student in the group of ali alavi implemented k-points
for USPPs within the framework of the free-energy functional, 
but that code proved to be too difficult to merge seamlessly
with the rest of CPMD (and tricky to use for anything, but the
problem it was written for). if you need k-points with USPPs, 
you'll have to switch to a different package, e.g. 
http://www.quantum-espresso.org which has its particular
strength in support for USPPs with k-points and for
geometry optimization (plus phonons and related calculations).

CC> In the &BASIS section, what format I should follow to specify more basis 
CC> set.  I tried this

please read the documentation on what &BASIS is used 
for and what PSEUDO AO stands for.

please keep in mind. CPMD is _not_ gaussian. your basis set 
are plane waves and number of those are determined with the 
energy cutoff. if you crank that up, you'll increase your basis.

CC> &BASIS
CC> PSEUDO AO 2
CC> 0 1
CC> PSEUDO AO 3
CC> 0 1 2
CC> &END
CC> But it can not go through. When I comment out the second PSEUDO line, 
CC> still no success.

unless you know what you are doing, you should not
have a &BASIS section in your input and use the 
embedded default (minimal slater basis).

CC> 
CC> Thanks for reading.

...and for answering?? ;-)

cheers,
   axel.

CC> 
CC> 
CC> Charles
CC> 
CC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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