[Wien] New exchange-correlation potential

[yhzhao]

Hello Wanxiang,

indxc=13 means GGA-PBE xc, while indxc=5 is that of LDA xc, and what I
want to do is a LDA calculation.

yonghong

On 2010年06月10日 12:19, wanxiang feng wrote:
> 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 In GaAs.inm_vresp, YES has been replaced by NO;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:
>>
>>     
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