[SIESTA-L] SCF convergence

Dear everybody, I'm trying to converge the SCF equations, and sometimes the output can look like this: siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta:1-9151.6992-9154.1412-9154.1412 0.2829 -6.6663 timer: Routine,Calls,Time,% = IterSCF11

[SIESTA-L] denchar and system size

Hi everyone! I have used denchar to get the wavefunctions for a system of 216 atoms, but I get the following error for the same system with 512 atoms: alloc_err: allocate status error 41 alloc_err: array Haux requested by writewave alloc_err: dim, lbound, ubound: 1 188258898 al

[SIESTA-L] Not enough memory in isolated molecule calcs

Hello, I am trying to calculate hyperpolarizabilities of isolated molecules with finite field differences. To get the molecule pseudo-"isolated" in Siesta, I need to use large unit cells, to get rid of the unwanted electrostatic interactions with the neighboring molecules. Additionally, I have to u