[Wien] New exchange-correlation potential

[wanxiang feng]

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 In GaAs.inm_vresp, YES has been replaced by NO;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年06月10日 05:06, F. Tran wrote:
>