[SIESTA-L] Gold - Just a few simple questions

Thanx again! I changed my lattice vectors and it worked! Now can anyone tell me how to chage confining energy shift (is it PAO.EnergyShift?) and energy cut-off for the grid integration? Also where can i see and change approximation (between LDA GGA?) To describe your structure correctly. At

Re: [SIESTA-L] Mulliken Charges

Hello everyone, (Sorry ignore last email!) I have a small problem with the correlation between mulliken charges and basis set with small organic molecules. For a Water molecule with DZP basis set for all species, I get slightly negative mulliken charges (-0.002) for hydrogens, and for organic

Re: [SIESTA-L] Gold - Problem with factorization of B

Hello everyone, I have a small problem with the correlation between mulliken charges and basis set with small organic molecules. For a Water molecule with DZP basis set for all species, I get slightly positive mulliken charges (+0.002) for hydrogens, and for organic molecules the problem is

Re: [SIESTA-L] Gold - Problem with factorization of B (part 2)

On Mon, 10 Jan 2005, Aleksey Kletsovfunky wrote: | Yes, they are default values. | | So what are the ways to avoid crashing diagonalization? To describe your structure correctly. At the moment you have two atoms in your cell which occupy identical positions. This is not what you want, and this