Adding electric field EFIELD

[bp432]

Dear Chengcheng,

I hope you are doing well! Thanks for sharing your patch, which is really helpful. I noticed an issue when running calculations under electric field with EFIELD and PBE0, I got the same total energy for EFIELD = 0 and EFIELD = 1 whenever setting LWANNIER90 = T. However, switch this off leads to different total energies. Could you please help me check this? Thanks in advance!

Best wishes,
Bo Peng

[Chengcheng-Xiao]

Hum, I've not experienced such behavior. Are you running v5.4.4?

The only thing I reckon might be relevant is symmetry. Setting LWANNIER90=.T. automatically turns off symmetry at the end of the calculation. Also, since Wannier routines are only called after the electronic minimization, it might be worth a while to check the convergence as well as the energy of the last step (before the interface is called) compared to the ones without LWANNIER90=.T..