I'm not sure about your first step: "For the first scf run, I have set NR2V and indxc=5 in GaAs.in0;" It should set indxc=13 (GGA PBE potential) according to userguide, is't right?
> > Hello, > I have got a band gap of 0.8 eV, with lattice constant 5.6533 Angstrom and > the > space group No. is 216, with two atoms in (0.0 0.0 0.0) and (0.25 0.25 > 0.25). > I have checked that: > 1. In GaAs.inm_vresp, YES has been replaced by NO; > 2. I have done the calculation as following steps: > For the first scf run, I have set NR2V and indxc=5 in GaAs.in0; > Change NR2V to R2V and run one more scf cycle; > save lda; > Set indxc=28 in GaAs.in0; > cp GaAs.in0 GaAs.in0_grr and set index=50 in GaAs.in0_grr > run_lapw -p -cc 0.00001 > plot bandstructure > Anything wrong with my procedure? > yonghong > On 2010?06?10? 05:06, F. Tran wrote: >