Tkatchenko Scheffler vdW correction in VASP 5.3.3

[ido]

Hi,
What are the flags for using TS vdW correction in the new version of VASP?
Thanks

[arnt]

I have checked the whole forum and manual but also could not find the answer.

[admin]

The TS vdW method is included in vasp 5.3.3. The documentation is not completed yet.Here are several basic features:
?IVDW=2 activates the DFT-TS method
? VDW_RADIUS = cutoff radius in ˚A for the summation in Eq. 1 (default is 30 A).
? VDW_SR = scaling parameter sR, see Eq. 7 (default is 0.94)
? VDW_D = parameter d in the damping function defined in Eq. 7 (default is 20).
? The atomic reference data can be optionally defined via flags VDW alpha (atomic polarizabilities in Bohr3), VDW C6 (atomic C6 coefficients in J nm6mol−1), and VDW_R0 (van der Waals radii of non-interacting atoms in ˚A). When any of these flags is used, the user must provide values for each species present in the system, whereby the order of species must be consistent with that in the POTCAR file.
?The method requires the use of new POTCAR.5.
[ Edited Fri Jan 11 2013, 01:10PM ]

[weigao05]

Could you please point out the reference that includes those equations referred in the previous post? Thanks!

[fme3535]

Phys. Rev. B 87, 064110 (2013)

[Yasheng]

I tried to calculate using TS vdW in VASP using the flags as the head admin described here. However, my jobs stopped when it is completing the first Ionic step and it ended with the error message as following

total electrons
augmentation electrons
soft electrons
..........
...........
..........

I tried with different parameters, however, it ended with the same error. Does anyone have same problem? how do we get rid of it?

Thank you very much.

[Yasheng]

Here is the error message with TS-vdW

entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.125085322140E+05 0.12509E+05 -0.47766E+05 4416 0.104E+03

...........................................

DAV: 44 -0.682434168759E+03 -0.57082E-02 -0.26299E-03 3840 0.616E-02 0.159E-01
DAV: 45 -0.682439164051E+03 -0.49953E-02 -0.17497E-03 4272 0.582E-02 0.941E-02
DAV: 46 -0.682441960254E+03 -0.27962E-02 -0.50521E-04 4512 0.528E-02 0.172E-01
DAV: 47 -0.682442049301E+03 -0.89047E-04 -0.22821E-04 3936 0.408E-02
augmentation electrons 1680.36420331289
soft electrons 0.000000000000000E+000
augmentation electrons 1680.36420331289
soft electrons 0.000000000000000E+000
augmentation electrons 1680.36420331289
soft electrons 0.000000000000000E+000

............................................................

[qingpeng]

I got the same problem here:
......
.....
soft electrons 209.467426450043
augmentation electrons 14.5295665696777
soft electrons 209.467426450043
augmentation electrons 14.5295665696777
soft electrons 209.467426450043
augmentation electrons 14.5295665696777
soft electrons 209.467426450043
augmentation electrons 14.5295665696777
soft electrons 209.467426450043
augmentation electrons 14.5295665696777
soft electrons 209.467426450043
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
total electrons 223.996993019720
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1
INITWF: ERROR, W inconsistently dimensioned: 1

Any solution?

[yow5110]

Here's a much belated solution to the abovementioned error of "INITWF: ERROR, W inconsistently dimensioned: 1"

IVDW = 202 requires the use of POTCAR files from the PAW dataset version 52 or later. Try POTCARs from the _52 or _54 datasets.

Yuanxi