[CPMD-list] General questions about using CPMD

[Donghee Lim]

Dear all

I would appreciate if you give me any advice on my research topic using 
CPMD program. I am a beginner in using CPMD and do not know what I 
should do first.

I am planning to calculate the interactions between small molecules 
containing C,H,Cl and Fe surface using a periodic DFT with a plane wave 
basis set and pseudopotential.
My questions are as follows;

1) For the use of the plane wave basis set, do I have to specify any 
commands in the CPMD input files? How can I use the plane wave basis 
set in CPMD?

2) Where can I obtain ultrasoft pseudopotential files?
They say I should search the files in the vanderbilt library. What is 
the vanderbilt library?
I found some pseudopotential files in the CPMD homepages, but I can't 
figure out what the names stand for: - Fe_VDB_BLYP(or 
BP,GGA,LDA,PBE)_SEMI.psp   - Fe_GO_BP(or PBE).psp
- Fe_MT_BLYP(or BP)_NLCC.psp
- Fe_MT_LDA.psp

3) In order to perform my research, I am curious that if I can use the 
different ultrasoft psedupotentials of C,H,Cl and Fe, for example like 
this;
- For carbon: C_VDB_BP
- For Fe    : Fe_MT_BP_NLCC

4) I guess I should fix the Fe surface and relax the small molecules to 
figure out the most stable configuration of the small molecule on the 
Fe surface. Can I fix the Fe surface in CPMD code?

5) I would like to use a periodic boundary condition for my research. 
Could you give me any example files of the PBC?

Thank you in advance,
Donghee Lim