I’m working on the following to calculation a phonon under a finite electric field.
a) Run a scf ground-state calculation at zero electric field to get wavefunctions to initialize the ground-state calculation in finite electric fields.
b) Run a scf ground-state calculation in finite electric field. The electric field is controlled by the input variable efield. berryopt should be 4. The input variable kptopt should be set to be 2.
c) Based on the wave functions obtained in step (2), perform phonon calculation by setting berryopt = 4, kptopt = 3 and The same value of efield than in step 2. nsym should be set to 1 currently but this restriction may be removed later. The other parameters are the same as phonon calculation at zero electric field.
However, when abinit runs to calculate the response function calculation of q = 0 phonons and electric field pertubation, it will report an error and stop without error prompt. However, the ground state calculation of the electric field was successfully completed. I don’t know why it stopped and debugged the code.
diamond-teph4mob_1.abi (5.2 KB)
This capabilities (phonons under E-field) has not been extensively maintained nor used in ABINIT and it works only in sequential calculation … Did you run it in parallel?