[Pw_forum] Work function for Al100 in example files

[Izaak Williamson]

Dear all,



I was looking at the example of the work function calculation for Al100 and 
noticed that the following celldm(1) and kpoints are used:


For slab ---> celldm(1)= 5.4235090117,   kpoints=3x3x1
For bulk ---> celldm(1)= 7.67000000,       kpoints=3x3x3
With these values, one gets work functions of Wf1=4.15219 eV and Wf2=4.54641 eV.


Since, celldm(1) for slab calculation is smaller than celldm(1) for bulk, 
shouldn't we use a higher k-mesh for the slab calculation? Is this correct?

When I use a kmesh of 4x4x1, I get very different values of work functions:
Wf1=4.0412 eV
Wf2=3.82069 eV

Does this make sense?

Thank you.

-- 
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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