[Pw_forum] DFT+U calculatoopns

[Mostafa Youssef]

Hi Adnan,


The effect of DFT+U on the phonon dispersion of materials with soft-modes such as TiO2 is large. Not only quantitatively but also qualitatively.  See for example:

http://www.sciencedirect.com/science/article/pii/S1567173910004682


and figure 8 in:

http://iopscience.iop.org/0953-8984/26/12/122203/


If your main goal is to study phonons of TiO2 , I would recommend LDA or PBEsol.  But if you insist on using DFT+U , then you can use PHONOPY + PWscf code of Q.E equipped with a *large* supercell of TiO2.  This should allow you to calculate phonon dispersion in frozen phonon approximation with Parlinski et al interpolation.  Please follow the instructions on PHONOPY website.


Mostafa YOussef
MIT
P.S. Somehow I read the title of your thread as DFT+U cartoons !
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