My Community

I get the following error when I run a calculation on a supramolecular stacks of organometallic compounds.

" WARNING: random wavefunctions but no delay for mixing, default for NELMDL "

I have changed the ISTART and IALGO values to see if it changes antthing, but I still get the same error.

Here is my INCAR

ISYM = 0
ICHARG = 1
Electronic minimisation
ENCUT = 400.00 eV
LREAL = Auto
Write Flags
LWAVE = .FALSE.
LVTOT = .TRUE.
DOS related values
ISMEAR = 0
SIGMA = 0.05
Ionic Relaxation
NEDOS = 2000
NBLOCK = 1

Any changes to the INCAR you might recommend to get rid of the error?

This is not an error. It's just a warning to direct attention to that you haven't explicitly defined NELMDL in the INCAR file, so instead it will use the default value. The default settings work well for many systems, but for surfaces, complicated magnetic structures, molecule chains, it can often aid electronic convergence if you increase NELMDL and thus delaying the charge density update in the initial stage. Please have a look in the manual:

http://cms.mpi.univie.ac.at/vasp/vasp/node102.html

If you want to remove the warning, just specify NELMDL in your INCAR file, but it's not necessary. Your calculation will in most cases run fine even if you don't. It is only if you experience electronic convergence issues it might help to play with this option.

Cheers,
/Dan

Thanks for the reply. That helped