[SIESTA-L] charged supercell in bulk materials

Dear Siesta Users, We are currently studying charged defects in bulk materials with SIESTA. In the case of such systems, the total energies obtained must be usually treated with care and a number of corrections can be applied. My question is about the way SIESTA accounts for these

[SIESTA-L] Error in Cholesky factorisation in cdiag

Dear Siesta Users, I tried to obtain optical spectra for the crystal with 468 atoms in the unit cell, but the corresponding job was aborted with the communication Error in Cholesky factorisation in cdiag in the end of output file. Please, advise me how I could solve the problem. Thanks in

Re: [SIESTA-L] Optical theory

Hi Julie, For solids: There is a paper by Ambrosch-Draxl on calculating the optical properties of solids (In the FP-LAPW basis). The third and fourth pages are relevant though: C. Ambrosh-Draxl, J O. Sofo, Linear optical properties of solids within the... Comp. Phys. Comm. 175 (2006) pg 1-16