ABINIT Discussion Forums

Posted: **Sun Mar 10, 2019 1:25 pm**

Hello,

What is the best way to do a single point calculation at a small ecut and then use the density file to start another calculation at a larger ecut? I am using PAW potentials.

Thank you!
Stacey

Posted: **Thu Mar 14, 2019 3:17 pm**

Dear Stacey,
I'm not 100% sure but I think you ca use the irdden flag https://docs.abinit.org/variables/files/#irdden and iscf<0, probably iscf=-2 in your case.
Best wishes,
Eric

ABINIT Discussion Forums

SCF at small ecut and restart at larger ecut?

SCF at small ecut and restart at larger ecut?

Re: SCF at small ecut and restart at larger ecut?