My Calculation run in VASP, and the calculation has a problem. So, how I can solve this problem, please?
|
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING
Also,
No kernel file found, calculating vdW kernel
it is strongly recommened to download the file vdw_kernel.bindat
(it is included in the source directory of vasp.5)
the calculation of the kernel might take days ...
Hi Mnor Mf
To solve your question, we may need more information. like whether you have used some tag for the use of some specific functional?
Which POTCAR file you are using? there are many POTCARs like PBE, PW, GW. So, discrepancies between these might be the reason for this error.
You can share your INCAR and the few initial lines of POTCAR for a better understanding of the problem.
Hope this helps!
Thank you for sharing your inputs Mnor Mf
I believe that your settings are ok. But make sure about the libraries and version of VASP, whether your version is compatible with these flags.
if everything is ok from your side, I think you should post it in the VASP forum, because it should work as per your settings.
Hope this helps!
It seems that you have specified GGA+U as the exchange-correlation functional in your INCAR file using the parameters LDAU = .TRUE., LDAUTYPE = 1, LDAUL = 2 -1, LDAUU = 3.5 0.00, and LDAUJ = 0.0 0.00. However, the GGA parameter is set to MK, which is not consistent with GGA+U. Make sure to use the appropriate exchange-correlation functional that matches your desired calculation, either GGA or GGA+U.
Mnor Mf You have enabled the use of van der Waals (vdW) interactions in your calculation with LUSE_VDW = .TRUE.. However, VASP indicates that it cannot find a vdW kernel file and recommends downloading the vdw_kernel.bindat file from the VASP source directory. Make sure to download and include the vdw_kernel.bindat file in your calculation to accurately account for vdW interactions. Try to compile your VASP again.
yeah Mnor Mf
As Neeraj Kulhari mentioned, you can give it a try by commenting U flags, and see whether it works or not.
Thank you Neeraj for the useful insight.
- Badges
- Science topic
- Similar topics
- Books