Re: [SIESTA-L] Mulliken population

Dear Roberto, It seems to depend very much on the basis set you use. When I use the DZP basis set and corresponding pseudopotentials from the Siesta website (Sitm2distrib.Sidzp.basis and Ctm2lda.CDZPshort.basis), for 3C-SiC I get a charge transfer of 0.545 electrons from Si to C, as one would e

Re: [SIESTA-L] Mulliken population

Dear Siesta users, > I have performed calculations for a silicon carbide (SiC) material. > Analysis of Mulliken population revealed a charge transfer from C to > Si of about 0.45|e| (well, I believe so). For instance: > But, of course, I was expecting a charge transfer from Si to C. What > may b

[SIESTA-L] Mulliken population

Dear all: I have performed calculations for a silicon carbide (SiC) material. Analysis of Mulliken population revealed a charge transfer from C to Si of about 0.45|e| (well, I believe so). For instance: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2p