Question about band structure calculation
Posted: Mon Oct 20, 2008 11:14 am
In the VASP Manual(March 1, 2007 version, pp124), we know the band structure basically need following 2 steps:
1), generates a charge density through a static scf calculation
2), set parameters ICHARG=11, use the above charge density, perform a non-scf calculation for the supplied k-points
But i had a puzzle about above the second step. In my opinion, the supplied charge density is a find solution of K-S equation, and which keep constant in the non-scf calculation. However, I found the cycle calculation was still exist in the OUTCAR and OSZICAR, i don't know why.
In the other hand, if the supplied k-points is more sufficient than the k-points set in the first step( for some large system), whether it can be concluded that the latter result is better.
I hope it's clear for you
Sincerely
Thanks
<span class='smallblacktext'>[ Edited ]</span>
1), generates a charge density through a static scf calculation
2), set parameters ICHARG=11, use the above charge density, perform a non-scf calculation for the supplied k-points
But i had a puzzle about above the second step. In my opinion, the supplied charge density is a find solution of K-S equation, and which keep constant in the non-scf calculation. However, I found the cycle calculation was still exist in the OUTCAR and OSZICAR, i don't know why.
In the other hand, if the supplied k-points is more sufficient than the k-points set in the first step( for some large system), whether it can be concluded that the latter result is better.
I hope it's clear for you
Sincerely
Thanks
<span class='smallblacktext'>[ Edited ]</span>