Re: [SIESTA-L] for Au basis parameter

Dear Andrei > Thank you for your reply. > I attached two files. One is for 1 unit cell and the other is for 2 unit cell to the z-direction. Would you test these files? Joonho Au.fdf Description: Binary data Au112.fdf Description: Binary data

Re: [SIESTA-L] for Au basis parameter

Dear Joonho, at first sight there is no error of input, but you don't give your entire input file. What are your LatticeConstant AtomicCoordinatesFormat and NumberOfAtoms as defined by you and (more important) recognized by the system? What are the cordinates printed out in the output file? Bst re

[SIESTA-L] for Au basis parameter

Dear users I have run a basis parameter for Au in a recently published paper in siesta. It worked very good. In my calculation I used 4 atoms in unit cell. But when I tried to use 8 atoms for 2 unit cell, it made error like this. What is this problem and how to deal with this? * Maximum dynamic m