Author Topic: about restart from a previous calculation  (Read 3693 times)

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Offline xhsh

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about restart from a previous calculation
« on: September 26, 2010, 15:48 »
Dear all,

I have done a calculation with LDA. Now I want to use the converged electron density as an initial electron density for a GGA calculation.  Of course, I have to use restoreSelfConsistentCalculation("twoprobe-scf.nc") to restore the initial density.

My question is:  when I do the GGA calculation, will the lead part be calculated with GGA again or just use the LDA result? I mean, will the lead part be recalculated?

Thanks.

Offline zh

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Re: about restart from a previous calculation
« Reply #1 on: September 27, 2010, 01:30 »
Dear all,
My question is:  when I do the GGA calculation, will the lead part be calculated with GGA again or just use the LDA result? I mean, will the lead part be recalculated?

Thanks.
Of course, the lead part will be again calculated under the GGA to self-consistently reach convergence. Although the initial density is converged at LDA level, it does not mean the density is converged at the GGA level.