Re: [SIESTA-L] Error in Using PAO.SpliNorm

2017-03-05 Por tôpico Matías Soto C .
Hi Ajay Khanna, The problem is not with the PAO.SplitNorm parameter. It's simply that some of the atoms in your simulation are too close to each other. This could be due to 2 reasons mainly: 1. The coordinates you are using for your atoms makes them too close to each other. 2. The lattice

Re: [SIESTA-L] Error in Using PAO.SpliNorm

2017-03-05 Por tôpico sauluck
Distance between these atoms is too small. Perhaps an incorrect atom position or positions. > Greetings Everyone, I'm wondering if someone can help me in correcting > this > warning > > siesta: WARNING: Atoms 11679 11979 too close: rij =0.402646 Ang > siesta: WARNING: Atoms 11680 11963 too

Re: [SIESTA-L] Error in Using PAO.SpliNorm

2017-03-05 Por tôpico Andrei Postnikov
Dear Ajay, the warning says, certain atoms are too close, and this most probably happens on applying the translations. Almost certainly there is an error in structure definition - I'd suggest to get a view of the atoms in the unit cell, with and without translations. SplitNorm is not a problem (at