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

[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

Re: [SIESTA-L] for bulk optimization

OK. Thank you. Joonho 2009/6/20 > Hi, > > You could use even a single atom (non cubic) cell for Au. > Bye, bye, > R. > > > > Dear siesta users > > > > Would anyone serve a test code for bulk optimization? > > For the lattice optimization for fcc, Au, for example, just 4 atom in > unit > > c

[SIESTA-L] for bulk optimization

Dear siesta users Would anyone serve a test code for bulk optimization? For the lattice optimization for fcc, Au, for example, just 4 atom in unit cell is enough or should I define supercell? Best wishes, Joonho