How to avoid mkdenpos warning
Posted: Mon May 28, 2012 10:05 am
Hi, I'm trying to test the PAW dataset of oxygen from atompaw website.
The ecut and pawecutdg of my input file is 20 and 80 Hartree, but I always get the following WARNINGs
" mkdenpos : WARNING -
Density went < 0 at 1459478 points
and was set to 1.00E-14. Lowest was -0.71E-05.
Likely due to too low boxcut or too low ecut for pseudopotential core charge."
Anyone has any good suggestions? Thanks very much!
The ecut and pawecutdg of my input file is 20 and 80 Hartree, but I always get the following WARNINGs
" mkdenpos : WARNING -
Density went < 0 at 1459478 points
and was set to 1.00E-14. Lowest was -0.71E-05.
Likely due to too low boxcut or too low ecut for pseudopotential core charge."
Anyone has any good suggestions? Thanks very much!