SCF at small ecut and restart at larger ecut?

structure determination,...

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SCF at small ecut and restart at larger ecut?

Postby mdsimulationgroup » Sun Mar 10, 2019 2:21 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
mdsimulationgroup
 
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