Density of states plot

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againsmile · #1 Post by **againsmile** » Tue Feb 26, 2013 8:19 am

Dear all,
Recently, I tried to plot electronic density of sates of oxide.
Firstly, I relaxed the system with (ISIF=3, IBRION=2, NSW=200, ISMEAR=0, LDAU=TRUE for transition metal)
And then, do the static calculation. (IBRION=-1, NSW=0, ISMEAR=-5) with a increased k-points

After that, to get a DOS, I increase the NEDOS, and set ICHARG=11, LMAXMIX=4. But, when the calculation is done, I got a huge external pressure of over 200 kB. When I remove the ICHARG=11 tag, it shows reasonable value of pressure and energy.

I tried the same INCAR file for the similar systems, but the huge external pressure often show up.

Please let me know, if you have any comments.

Sincerely,

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

#2 Post by **admin** » Tue Feb 26, 2013 2:32 pm

The jump in the external pressure is due to the inconsistency between calculated (old) electron density and new (large) k-points set. Full sc calculation using the new k-points set would provide the correct external pressure.

againsmile · #3 Post by **againsmile** » Wed Feb 27, 2013 3:22 am

Thank you. I will test the system with a same k-points set.
By the way, when I do the static calculation, the external pressure did not show such a huge jump though I use a new (large) k-points set. How those are different?
I appreciate your advice