QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: xhsh on September 26, 2010, 15:48

Title: about restart from a previous calculation
Post by: xhsh 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.

Title: Re: about restart from a previous calculation
Post by: zh on September 27, 2010, 01:30

Quote from: xhsh on September 26, 2010, 15:48

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.