[Wien] Discontinuity in volume optimization curve

[Peter Blaha]

Your curve has a discontinuity of about 0.3 Ry. This is a lot.

Is it a spin-polarized calculation ? Maybe you changed from a low (non-magnetic)
to a high-spin solution ??

How did you do the calculations ?

Using the optimize.job script ?

Starting with small volume and  gradually going to larger volumes or using some
other sequence ??  With magnetism different results can sometimes be obtained
depending on starting densities,...

If my guess with magnetism is correct, try a non-magnetic curve first.
Then start another one with spin-polarization and start with large volume, going
gradually to smaller volumes....

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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