Some question about self-consistent calculation

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dyc_2008 · #1 Post by **dyc_2008** » Thu Nov 10, 2011 7:25 am

Dear all

After a relaxation, I want to perform a self-consistent calculation.

a. Should I use the WAVECAR produced by the relaxation calculation to save time?

b. In some paper , they set ISTART=0 and I don't understand why ?

c. In my humble opinion , went we perform a self-consistent calculation, we should not change the position of atoms and the shape or volume of the cell.
But,how we set the ISIF?

0,1,2,3and 4 well change the atom's position

5,6And 7 well change the shape or volume of the cell
So, what can I do?

please Somebody give me some advice.
thank you so much.

<span class='smallblacktext'>[ Edited ]</span>

tlchan · #2 Post by **tlchan** » Wed Nov 16, 2011 9:59 am

[quote="dyc_2008"]
b. In some paper , they set ISTART=0 and I don't understand why ?
[/quote]
c. In my humble opinion , went we perform a self-consistent calculation, we should not change the position of atoms and the shape or volume of the cell.
But,how we set the ISIF?
[/quote]
You can set the number of ionic steps NSW to be 0, then VASP will not optimize your geometry.

dyc_2008 · #3 Post by **dyc_2008** » Wed Nov 16, 2011 2:42 pm

thank you tlchan