Dear Nick, Thanks for your kind reminder. I will avoid using rar format later. I followed Daniel’s advice and have successfully re-run my calculation. The problem has been solved.
Best wishes, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH, Oxford, UK From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> On Behalf Of Nick Papior Sent: 23 November 2021 12:07 To: siesta-l <siesta-l@uam.es> Subject: Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field HI, Daniel gave an excellent solution. Could you report back whether that solved the problem? Also for future reference, rar compressed files are generally not advised... zip/tar.gz/tar.* are generally better (more portable). Den fre. 19. nov. 2021 kl. 22.05 skrev Fanmiao Kong <fanmiao.k...@materials.ox.ac.uk<mailto:fanmiao.k...@materials.ox.ac.uk>>: Hi Nick, Thanks a lot for your reply! I attached the fdf and psf files here. Best regards, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH, Oxford, UK From: siesta-l-requ...@uam.es<mailto:siesta-l-requ...@uam.es> <siesta-l-requ...@uam.es<mailto:siesta-l-requ...@uam.es>> On Behalf Of Nick Papior Sent: 17 November 2021 21:08 To: siesta-l <siesta-l@uam.es<mailto:siesta-l@uam.es>> Subject: Re: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field 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<mailto: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/) -- 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/)
