[SIESTA-L] How to increase the number of significant figures of energy values in .out file

of the total energy, with at least 10 digits after decimal place. 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 -- SIESTA is supported by the Spanish Research Agency (AEI

[SIESTA-L] Error in compiling Siesta master branch

/lib, or /usr/local/lib. I have no idea how to solve this error. Can anyone help me out of this problem? 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 -- SIESTA

RE: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar

Dear Rajesh, Sorry I have no idea about this error. I would also like to know if someone else can provide a solution. Best, 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-L] [***Posible SPAM***] RE: number of k-points in denchar

don't think this option will affect the charge density in SystemLabel.RHO file. Kind 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 -Original Message- From: siesta-l

[SIESTA-L] Plotting Spin Density in Supercell

happens to be 5x1x1). I am wondering how can I plot the spin density in more unit cells? 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 -- SIESTA is supported

[SIESTA-L] NNIN pseudopotential virtual vault link is dead

Hello, I just found that the NNIT pseudopotential virtual vault link is dead: http://nninc.cnf.cornell.edu/ . Anyone has idea where was the pseudopotential database moved to? Many thanks! Best, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0

RE: [SIESTA-L] Siesta calculation for helical structure

Dear Zeila, Thanks for your suggestion. I don’t know if there’s general solution for this question, but for my current case I did make a supercell which contains more than 200 atoms. This seems to be the only solution now. Best, Fanmiao Fanmiao Kong Department of Materials, Trinity College

RE: [SIESTA-L] Siesta calculation for helical structure

know if these two cases can be treated in the same way. 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 -Original Message- From: siesta-l-requ...@uam.es On Behalf

[SIESTA-L] Siesta calculation for helical structure

Hi All, I am wondering if there's a way to calculate helical structures in Siesta? There's no translational periodic boundary condition but the repeating unit is twisted by an angle. Best wishes, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0

RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field

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

RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field

Dear Danny, Thank you so much for the reply! It helped me a lot. I followed your suggestions and my calculation is running properly now! Best, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH

RE: [SIESTA-L] Problems of Siesta Calculation with Large Electric Field

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 On Behalf