[CPMD-list] CPMD Exercises

[kohsj at ihpc.a-star.edu.sg]

Dear Prof Hutter,

I'm currently trying out the exercises listed on your website.  I'm on practice for the h2 molecule.  My questions are as follows:

1.     What does it mean by the keyword "NEWCODE" under section &DFT?
2.     What do the contents under section &ATOMS refer to?  They couldn't be found anywhere in the manuals.
3.     Also, I realized that there was a section in the Appendix explaining the generation of pseudopotentials for this set of practice.  Where and how will these be used?
4.     A general question... What are the most basic sections and keywords we need to use in creating an input file?  How are the pseudopotentials referred to in the input file?

Thank you very much for your kind attention.


Rgds,
Adrian.
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