Au VdW parameters

Message

ahromero · #1 Post by **ahromero** » Fri May 13, 2011 4:04 pm

By using the 5.2.11 Vasp version, you are able to calculate the VdW correction "a la Grimme's". According to the description, there are C6 and R0 parameters for few elements but you should be able to enter those parameters, in case they do not exist. I am using gold and I found the parameters obtained from other methodology but when Ido enter them into the code, the OUTCAR reports

C6(Jnm^6/mol) R0(A)
-----------------------------
^@^@ 0.000 0.000

Therefore, it seems it is not taking the parameters at all

In tne INCAR I have

LVDW=.TRUE.
VDW_C6 = 47.81
VDW_R0 = 1.497

Is there anything I can do?

#2 Post by **admin** » Mon May 23, 2011 8:05 pm

this feature has been implemented in the very last release of vasp.5.2.11 only,
please check the header lines of your output files, the version should be not older than Jan 18th 2011.

ahromero · #3 Post by **ahromero** » Mon May 30, 2011 4:11 pm

Well, this is the case...

vasp.5.2.11 25Nov10 complex

But it seems is not able to recognize the entered parameters, at least for Gold..