[Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain

[Mostafa Youssef]

Dear Yusuf,


I'm not a developer but from my limited experience,  I can tell that cell_dofree tag (the key to apply uniaxial strain) works well with DFT+U  (With NC and USPP, I'm not sure about PAW).  Finite electric field with DFT+U (NC and USPP) seems to work well too based on few tests I did on computing the dielectric constant for oxides with DFT+U.


Examples 08, 10 and VCSexample give you the basic elements for what you asked. But you need to combine and compose something out of these examples to meet your needs.


Mostafa
MIT


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