About the potential

Message

MDrizzle · #1 Post by **MDrizzle** » Wed Nov 02, 2005 7:44 am

Dear Sir or Madam,

Would you like to tell me whether I could generate some potentials by myself? I sent email to the below email address: vasp.materialphysik@univie.ac.at, wish to ask for two new potentials for our special study. But till now, I really have not gotten any reply from the VASP Master.

Thanks
MDrizzle

#2 Post by **admin** » Thu Nov 24, 2005 11:47 am

1) the PP generation code is NOT distributed by us without exception
2) please give us some time to relpy to any such requests.
3) In general,
US-PPs are NOT generated anymore,
PAW potentials are generated if the need of a new PP seems reasonable
for your research work (please give a short description of your calculations
in your mail to vasp.materialphysik@univie.ac.at).
4) please also be aware that the generation and testing of o new PP may be
time-consuming, which may cause a certain delay.

[ Edited Mon Nov 28 2005, 11:14AM ]

ider · #3 Post by **ider** » Tue Jun 14, 2011 6:33 pm

Hello,

I would like to know some information in the POTCAR file generated for Fe_pv (PAW).
According to VASP Userguide PSCTR contains all basis functions included in the POTCAR. And there are 6 basis functions 2 for each l (l=0, 1, 2).
But in POTCAR itself there are the same basis functions plus a function for l=3 with zero core radius. What does this additional function mean?

Thanks in advance!