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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110331/7c1f09cf/attachment.htm
