restarting scf calculation with a different set of kpoints  [SOLVED]

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ryne60
Posts: 18
Joined: Thu Dec 06, 2018 8:57 am

restarting scf calculation with a different set of kpoints

Post by ryne60 » Fri Mar 01, 2019 1:58 pm

Hello,

is it possible to restart an scf calculation with a different set of kpoints but using the wavefunction data from the previous calculation?

Thanks!

ebousquet
Posts: 433
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: restarting scf calculation with a different set of kpoin  [SOLVED]

Post by ebousquet » Fri Mar 01, 2019 2:25 pm

Dear ryne60,
Restarting the WF will not be possible if the k-points are not the same, you can however starts from the density instead, which is in the real space and can be Fourier transformed into WF in reciprocal k-space.
Best wishes,
Eric

ryne60
Posts: 18
Joined: Thu Dec 06, 2018 8:57 am

Re: restarting scf calculation with a different set of kpoin

Post by ryne60 » Fri Mar 01, 2019 3:26 pm

Thanks Eric!

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