PBE functionals in September 2016 release

[eliephys78]

Dear code developers,

As I understand it, the code complains when using PBE functionals and works pretty well with LDA ones. Will the Septmber 2016 release target and fix this issue?

Thanks in advance

[sponce]

Dear eliephys78,

So far not but I can put it higher on my to do list.

The current status is as follow: I currently do not see what could prevent PBE from working (i.e. it should work), however I never looked very deep into it and it is possible that there might be a bug somewhere.
Therefore whenever this could be an issue and if someone can use LDA instead, I currently recommend to use LDA.

Best,

Samuel

[eliephys78]

Dear samuel,

Thanks for your reply.

Regards

[sponce]

Carla told me she used PBE and it worked for her.

What could be problematic is non-linear core correction.

Again, this should work but there might be bugs as its not currently tested.

[sridhu88]

Dear Samuel,
I have a followup question on the current capabilities of EPW. Does it work with ultrasoft pseudopotentials?
Thanks,
Sridhar

[sponce]

Dear Sridhar,

It does not but it is in our to do list. Some stuff is in place and it should not be too difficult.

It will not be done by Sept. but hopefully by December or next year.

Best,

Samuel