ABINIT Discussion Forums

Hello:

I have been receiving the following warning from some of my calculations:
mkdenpos : WARNING -
Density went < 0 at 24 points
and was set to 1.00E-14. Lowest was -0.36E-04.
Likely due to too low boxcut or too low ecut for pseudopotential core charge.
scfcv : after setvtr, energies%e_hartree= 0.000000000000000E+000

I have done the same calculation before, and the ecut value was not a problem. Boxcut is > 2, so that's also not a problem. The only difference with this calculation is that I am using kgb parallelization and a kpt mesh recommended from prtkpt (instead of ngkpt).

This seems like a serious warning, but I don't understand where it could be coming from. Any suggestions would be greatly appreciated.

Thank you,
Kale

Edit: I forgot to mention that the calculation does reach convergence in the end (it doesn't exit prematurely).

Hello,

Before reaching convergence, some steps might get into this kind of unphysical negative densities at some points. You should check that at convergence, this Warning has disappeared.

David

Thank you, David!
-Kale