[Pw_forum] Workfunction and Magnetism
Aloysius Soon Sze Lok
a.soon at auckland.ac.nz
Tue Jul 20 05:41:23 CEST 2004
I have 2 questions I would like to consult:
1. After calculating surface energy for a slab calculation, can we use PWSCF
to extract the workfunction of the surface? If so, is it specify somewhere?
I'm interested in comparing the change in the workfunction between the clean
surface and the adsorbate-surface.
2. As I will be working on magnetic systems very soon, I would like to ask how
to specify it in the run. I understand that some of the parameters like nspin
will be set to 2 and the starting_magnetization(1) will be needed to be set
between -1 and 1. So what would the values 1 and -1 mean? I will be working
specifically on iron sulphide systems.
Aloysius Soon SL
Structural & Computational Chemistry
The University Of Auckland, New Zealand
Phone: +64 9 373 7599 ext 88291
Email: a.soon at auckland.ac.nz
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