Hi, Could you attach a complete workable example (fdf and psf files)?
Den ons. 17. nov. 2021 kl. 22.03 skrev Fanmiao Kong < fanmiao.k...@materials.ox.ac.uk>: > Hi All, > > > > I met some bugs when I do Siesta calculation under electric field. > Sometimes the calculation doesn’t converge after 500 steps in a SCF cycle, > or sometimes the hydrogen atoms in my structure are ionized. I attached the > output file here where the calculation didn’t converge and I stopped it. I > suppose this is because of the very large electric field ( between 1.5 – > 2.1 V/Ang), since I don’t have this problem with electric field below 0.1 > V/Ang. Does anyone know how to fix this problem? > > > > Many thanks! > > > > Cheers, > > > > Fanmiao > > > > Fanmiao Kong > > Department of Materials, Trinity College, University of Oxford > > Tel: +44 (0)7529931806 / +86 13162054601 > > 16 Parks Road, OX1 3PH, Oxford, UK > > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)