[Pw_forum] Question about calculating workfunction

Jiaye, Li jameslipd at gmail.com
Fri Nov 7 04:20:16 CET 2008

Dear all

I am new user of pwscf. Recently I am planning to calculate the work
function of some metal oxide surface. But I don't know where to start first?

The code has been successfully compiled on fedora PC clusters. Could anybody
give me a input file for calculating work function? And I wonder how to
obtain the energy of vaccum space, since it seems that pwscf cannot directly
give rise to that value, so maybe some programs are needed. Would anyone
send me a such file? Thanks in advance.


Jiaye Li

Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

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