Tkatchenko Scheffler vdW correction in VASP 5.3.3

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
ido
Newbie
Newbie
Posts: 9
Joined: Mon Oct 29, 2012 8:44 am

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#1 Post by ido » Mon Dec 31, 2012 11:23 am

Hi,
What are the flags for using TS vdW correction in the new version of VASP?
Thanks
Last edited by ido on Mon Dec 31, 2012 11:23 am, edited 1 time in total.

arnt
Newbie
Newbie
Posts: 3
Joined: Wed Aug 20, 2008 1:36 pm

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#2 Post by arnt » Thu Jan 10, 2013 8:49 pm

I have checked the whole forum and manual but also could not find the answer.
Last edited by arnt on Thu Jan 10, 2013 8:49 pm, edited 1 time in total.

admin
Administrator
Administrator
Posts: 2922
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#3 Post by admin » Fri Jan 11, 2013 1:08 pm

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 ]
Last edited by admin on Fri Jan 11, 2013 1:08 pm, edited 1 time in total.

weigao05
Newbie
Newbie
Posts: 1
Joined: Sun Oct 20, 2013 7:19 pm

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#4 Post by weigao05 » Wed Nov 06, 2013 6:53 am

Could you please point out the reference that includes those equations referred in the previous post? Thanks!
Last edited by weigao05 on Wed Nov 06, 2013 6:53 am, edited 1 time in total.

fme3535
Newbie
Newbie
Posts: 8
Joined: Fri Nov 19, 2004 8:42 pm

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#5 Post by fme3535 » Tue Dec 10, 2013 7:08 pm

Phys. Rev. B 87, 064110 (2013)
Last edited by fme3535 on Tue Dec 10, 2013 7:08 pm, edited 1 time in total.

Yasheng
Newbie
Newbie
Posts: 6
Joined: Wed Dec 11, 2013 2:48 am

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#6 Post by Yasheng » Wed Dec 11, 2013 3:10 am

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.
Last edited by Yasheng on Wed Dec 11, 2013 3:10 am, edited 1 time in total.

Yasheng
Newbie
Newbie
Posts: 6
Joined: Wed Dec 11, 2013 2:48 am

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#7 Post by Yasheng » Wed Dec 11, 2013 12:08 pm

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

............................................................
Last edited by Yasheng on Wed Dec 11, 2013 12:08 pm, edited 1 time in total.

qingpeng
Newbie
Newbie
Posts: 2
Joined: Sun Mar 09, 2014 9:12 pm
License Nr.: 5-1210
Location: Troy, NY
Contact:

Tkatchenko Scheffler vdW correction in VASP 5.3.3

#8 Post by qingpeng » Tue Apr 01, 2014 8:25 am

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?
Last edited by qingpeng on Tue Apr 01, 2014 8:25 am, edited 1 time in total.

yow5110
Newbie
Newbie
Posts: 1
Joined: Sun Sep 19, 2021 1:38 am

Re: Tkatchenko Scheffler vdW correction in VASP 5.3.3

#9 Post by yow5110 » Sun Sep 19, 2021 1:41 am

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

Post Reply