I already have the free energy TOTEN of the structure after optimization with GGA-PBE and now I want to calculate vdW corrections. I modified the INCAR file with
IVDW = 11 [zero damping DFT-D3 method of Grimme (available as of VASP.5.3.4)]
or
IVDW = 12 [DFT-D3 method with Becke-Jonson damping (available as of VASP.5.3.4)]
Made use of CONTCAR, KPOINTS, POTCAR and executable from the previous calculation.
However, I realized that its not working at all. After running for several hours, still there is not much of change and hence no convergence.
Can someone please suggest the steps for calculating vdW using DFT-D3.
Thank you.
Hi you can look through here :http://cms.mpi.univie.ac.at/vasp/vasp/vdW_DF_functional_Langreth_Lundqvist_et_al.html
For vdW-DF, Incar should change to
GGA = RE
LUSE_VDW = .TRUE.
AGGAC = 0.0000
Dear Nakul Karle,
you also have to set LVDW = .True.
You can in principle immediately see if it is working as VASP is calculating the dispersion correction already at the beginning.
Best, Holger
Dear Nakul,
are you sure you are using a recent enough version of VASP? (you need VASP.5.3.4 or later for DFT-D3). Setting IVDW = 11 or 12 should be enough if you are using the correct version.
About Thao's answer: note that is for the vdW-DF, not for the functional you want.
About Holger's answer: note that he parameter LVDW used in previous versions of VASP (5.2.11 and later) to activate DFT-D2 method is now obsolete. In fact, you cannot use LVDW to activate DFT-D3 (it activates DFT-D2 only).
Kind regards,
Ricardo.
an additional Question:
I've download the file and compiled as the steps shown in this page: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
But, the OUTCAR still shows no vdw correction. The version of VASP that I used is vasp.5.4.4 In my INCAR, I wrote it like this:
## vdw ##
LVDW = .True.
IVDW = 12
but I cannot see any "vdw" terms in the OUTCAR. However, when I adopt another method like optB86b-vdW, It works. And, I can see the msg shown in my OUTCAR as list below.
If I still want to adopt DFT-D3 vdW correction....do I need to do any other steps?
--------part of msg copied from OUTCAR while using optB86b-vdW---------
..... | You have switched on vdW-DFT. | ....
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