[Pw_forum] Re: Extracting the kinetic energy from the one-electron contribution

[Passerone, Daniele]

|Maybe, if you let us know what you need, instead of what you want, we can
|find a simpler solution. But if you are really interested in kinetic
|energy I cannot just tell you "print ekin in kinetic.f90".


I am not sure about the nuance of your request :-)
However, I have a defected slab where I observe what I think is bonding/antibonding. 
At variance with Mott localization this should improve the kinetic energy with respect to 
a slab where this defect is not present.
So probably the kin. energy density, as output of pp.x would be the best of all  worlds...
then one could integrate over all space, layer by layer, etc...


Thanks

Daniele



*************************************************************************
Dr. Daniele Passerone
Theory and atomistic simulation of materials group

Empa
Swiss Federal Laboratories for Materials Science and Research
nanotech at surfaces laboratory

Ueberlandstrasse 129 
CH-8600 Dübendorf
Switzerland
Tel.: +41-(0)44-8234877
Fax : +41-(0)44-8234031

E-mail in case of false blacklisting: daniele.passerone at hispeed.ch