Hi I am trying to calculate the local charge in GaAs. I did a self consistent calculation for bulk GaAs which gave me the correct bands structure (for the valence bands). Then I tried to calculate the local DOS and charge on each atom using projwfc.x.
I obtain these Lowdin charges (atom 1 is Ga and 2 is As): > Lowdin Charges: > > Atom # 1: total charge = 2.9724, s = 1.0494, p = 1.9231, > Atom # 2: total charge = 4.9937, s = 1.3894, p = 3.6043, > Spilling Parameter: 0.0042 which are the integer charge of the atoms... But we should expect a charge transfer from Ga to As. D. Sanchez-Portal et al. (Solid State Com. 95 685), using the same method, report a charge transfer of 0.42eV in GaAs. I include my input files. Could you tell me if I'm missing something? Thanks -- Gabriel Autes Open University, Milton-Keynes, UK City University, London, UK ----------------------------------- input file for the scf calculation: &control calculation='scf', outdir='./tmp', prefix='gaas', pseudo_dir='/home/gautes/Progs/espresso-4.0.4/pseudo' / &system ibrav=2, celldm(1)=10.6827, nbnd=8, nat=2, ntyp=2, ecutwfc=40.0d0, occupations='fixed', nspin=1 / &electrons conv_thr=1d-6, mixing_beta=0.7, diagonalization='david' / ATOMIC_SPECIES Ga 69.723 Ga.pz-bhs.UPF As 74.92160 As.pz-bhs.UPF ATOMIC_POSITIONS alat Ga 0.0 0.0 0.0 As 0.25 0.25 0.25 K_POINTS automatic 10 10 10 0 0 0 ---------------------------------------- input file for projwfc.x: &INPUTPP prefix='gaas', outdir='./tmp', Emin=-10.0, Emax= 20.0, DeltaE=0.05, filpdos="gaas", filproj="proj.dat" ngauss=0 / --------------------------------- The Open University is incorporated by Royal Charter (RC 000391), an exempt charity in England & Wales and a charity registered in Scotland (SC 038302).
