[CPMD-list] BOMD and wannier fuction

[Axel Kohlmeyer]

On Fri, 7 Sep 2007, Wei Zhou wrote:

WZ> helll everybody
WZ>               I want to do a molecular dynamics calcuation for metal, so I
WZ> have to use the BOMD method,but I also want to calculate the wannier
WZ> function. is it possible.

technically, yes, but the wannier localization in CPMD is the first 
generation of this method and to the best of my knowledge not suitable
for metals. you may want to have a look at the codes at:
http://www.wannier-transport.org/ or http://www.wannier.org/ instead.

if you want to use that with CPMD, you'll have write an interface for 
it. thus it may be _much_ easier to use the quantum-espresso code 
instead. the QE package is generally, _much_ more efficient for 
calculation of metallic and semi-conducting systems (please make a 
test and you'll be shocked how slow FEMD/Lanczos is compared to pw.x 
with smearing, or cp.x with ensemble DFT).
also pw.x can parallelize across k-points and is thus much more 
efficient on slower networks.

cheers,
   axel.

WZ> for CP methon ,it is possible.
WZ> thank you in advance.
WZ> best regards
WZ> 
WZ> 

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