[Pw_forum] about Ueff in LDA+U calculation

[patriot pershing]

M Lahmer
Laboratory of physics and chemistry of semiconductors
university of constantine

2010/3/17, Stefano de Gironcoli <degironc at sissa.it>:
> dear patriot
> please provide your identity and  affilaition
> best regards,
> Stefano de Gironcoli - SISSA nd DEMOCRITOS
>
> patriot pershing wrote:
>> dear please:
>> i would do LDA+U calculation on ZnS and ZnO material using Quantum
>> Espresso code and i would use Ueff in my calculations which is defined
>> as U - J by changing these 2 parameters but when i have traied to do
>> this using espresso code i don't arrived to do this because only the U
>> value as well as alpha parameter can be modified for this reason i
>> would if any one can help me in this point. secondly, i would ask what
>> i need to do GGA+U calculations? ( i think in espresso is just do
>> LDA+U calculation + USPP with GGA exchange-correlation function)
>> best regards
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>
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