[Pw_forum] Question about calculating workfunction

Nicholas E. Singh-Miller nedward at MIT.EDU
Fri Nov 7 05:10:07 CET 2008


There is an example in examples/WorkFct_example


On Fri, 7 Nov 2008, Jiaye, Li wrote:

> 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.

Nicholas E. Singh-Miller
Ph.D. Candidate
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology

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