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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>

I have never encountered this behaviour, sorry.

This problem disappears in the new version (4.6.31).

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