ELFCAR incomplete

Message

duncand · #1 Post by **duncand** » Wed Sep 11, 2013 12:25 am

I simulated a 3x3x1 supercell of HfO2 using LDA+U on Vasp 5.2.12. Everything went well, and all of my outputs looked reasonable at the end....except for the ELFCAR.

For some reason, the ELFCAR only contains data for about a third of the supercell. To show you what I mean, I have linked to an image below. In it, you can see the atoms of the supercell with the 3D isosurface of the ELF superimposed. Notice how the ELF stops abruptly partway through the cell.

http://i.imgur.com/AOZWaI5.png?1

Can you help me determine why I might be having this problem?

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

duncand · #2 Post by **duncand** » Thu Sep 19, 2013 10:53 pm

Really? No admins have ever seen Vasp output a partial ELFCAR file?

mforti · #3 Post by **mforti** » Thu Nov 21, 2013 4:47 pm

I am having a similar issue, but it seems that half the unit cell has a very low ELF.