Incorrect energy in calculation w/ spin-orbit (vasp.4.6.28)

Message

user · #1 Post by **user** » Mon Jan 16, 2006 2:30 am

Dear All,

I'm running a job on SGI Altix Itanium2 using vasp.4.6.28 (serial version). Calculation without spin-orbit gives correct energy and density of states. However, when I turn on the spin-orbit coupling, it gives incorrect energy (a LARGE and POSITIVE value, which is totally different from the small, negative value of energy obtained in the calculation without spin-orbit of the same system/settings), although the density of states is correct. I have tested many systems and got the same problem.

Could you please tell what would be reason?

Thanks.

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

#2 Post by **admin** » Fri Feb 03, 2006 12:41 pm

I have never encountered this behaviour, sorry.

user · #3 Post by **user** » Mon Apr 02, 2007 5:58 am

This problem disappears in the new version (4.6.31).

Modey3 · #4 Post by **Modey3** » Mon Feb 16, 2009 11:05 pm

Thanks. We were are getting the same problem for our SGI Altix Itanium2 cluster. I will get that patch.