ABINIT Discussion Forums

hello
I got the Relax of structure CaZrS3
and then I placed the Relaxed atomic coordinates at Dos input and band structure input
By plotting total Dos and band structure the results are not the same.
please guide me.
With warm regards.

I want to calculate the band offset in the interface A/B. for this purpose should calculate the average electrostatic potential. Cell parameters are grown in the direction of the axis z. Please tell me what option is included in the input file of abinit to calculate the average electrostatic potenti...