SCF at small ecut and restart at larger ecut?

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mdsimulationgroup
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Joined: Mon Feb 25, 2019 2:20 pm

SCF at small ecut and restart at larger ecut?

Post by mdsimulationgroup » 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
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ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

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

Post by ebousquet » 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
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