I know from the "atom.F" file in the SIESTA directory that the difference between "Cut-off radius for the neutral-atom potential" and "Cut-off radius for charge density" should not be bigger than 0.5 to avoid this warning.
On Fri, Aug 26, 2016 at 11:57 PM, Seyed Mohammad Tabatabaei < smt...@gmail.com> wrote: > Dear all, > > I want to perform a study on the adsorption of gas molecules on monolayer > MoS2. > > In the first step, I have generated Mo and S van der Waals pseudos with > ATOM with the "vw" option in both .inp files. When I wanted to relax and > get the lattice constant of monolayer MoS2 with SIESTA, I encountered the > following warnings: > > for Mo atom: > Vna: Cut-off radius for the neutral-atom potential: 10.615602 > Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna = > 10.61560 > Vna: WARNING: Cut-off radius for charge density = 7.29597 > Vna: WARNING: Check atom: Look for the sentence: > Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL > Vna: WARNING: Increasing the tolerance parameter EPS > Vna: WARNING: might be a good idea > > for S atom: > Vna: Cut-off radius for the neutral-atom potential: 7.134125 > Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna = > 7.13412 > Vna: WARNING: Cut-off radius for charge density = 5.09052 > Vna: WARNING: Check atom: Look for the sentence: > Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL > Vna: WARNING: Increasing the tolerance parameter EPS > Vna: WARNING: might be a good idea > > I would be really grateful if you guide me on how to avoid these warnings > in the OUT.fdf file. I have attached my pseudos and the OUT.fdf file. Is > there any serious problem with my pseudos or I can ignore this warnings? > > Bests, > Mohammad, >
