Quoting Joachim Fürst <[EMAIL PROTECTED]>:
Dear all,
I followed the discussion about the vanadium deposited on a graphene sheet.
My experience with vanadium is that it is necessary to insert semi-core states
the 3p with the atom program. It is necessary also to add core correction?
We used the following values in a paper that will issue in PRB soon:
rc(s)=2.50 , rc(p)=2.17, rc(d)=0.90, rcc=1.20. The pseudo was built in GGA.
If you have a look at the PWSCF site, they propose ultra soft pseudo for V
where they incorporate 3s and 3p states. The semi core states really matter.
By the way is it scheduled in SIESTA to include soon or later
ultrasoft pseudo?
Alexandre
