My Community

Dear all,

I have been using VASP to derive Hubbard U_eff values using the constrained DFT linear response method which is well documented. However, I am interested to know whether it is possible to derive U values using density functional perturbation theory (DFPT)? A comparison of the two methods is provided here: https://indico.cern.ch/event/611331/con ... ov_625.pdf. This question has also been asked previously on the forum: forum/viewtopic.php?f=4&t=17598&p=18681 ... fpt#p18681.
This procedure is automated in Quantum Espresso via the HP code but I wondered whether something similar was available in VASP given this is the software that my group uses.

Many thanks,

Will

Please check out this example on the VASP wiki:

wiki/index.php/Calculate_U_for_LSDA%2BU

Mind that it uses "LDAUTYPE = 3" which is still not explained on the LDAUTYPE site, but hopefully the tutorial will give you an explanation.

The method you reference is DFT linear response rather than DFPT. Does your response mean that only DFT linear response is possible in VASP?