[Pw_forum] DFT+U calculatoopns

Muhammad Adnan adnansaqlain at gmail.com
Wed Aug 12 16:13:55 CEST 2015


Hello Every one
I am a beginner of DFT calculations. I need to calculate the vibrational
frequencies of TiO2.
>From Q-E website, I have come to know that Q-E offers DFT+U calculation for
ionic relaxation but not for vibrational frequency (phonons).
can any one explain what will be difference in the absolute magnitude of
vibrational modes if one calculate the frequencies with and with without U
correction.

-- 
Best Regards
Adnan
UFJF. Brazil
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