[SIESTA-L] How to specify PAO.Basis manually?

Dear Siesta users, I had Sr atom (2 valence s-electrons) with DZP basis set. This results in following basis: %block PAO.Basis # Define Basis set Sr-adatom 1# Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta,

[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

Re: [SIESTA-L] for bulk optimization

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 cell is enough or should I define supercell? Best wishes,

Re: [SIESTA-L] for bulk optimization

OK. Thank you. Joonho 2009/6/20 pasia...@cnea.gov.ar 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