[Wien] Once again about Ni non-magnetic bcc calculation

[Peter Blaha]

The only thing I can think of are then the energy parameters.
As you change volume the E-parameter for Ni 3d might be set bei the
E-top/bottom criterium, or may be kept fixed at 0.3 Ry.
The latter is NOT good, in particular for compressed volumes.

Have you tried -in1new; and if yes, checked that it sets identical
LOs ? (otherwise you must adjust the criteria for this.

Regards

> Once again about Ni non-magnetic bcc calculation
> 
> We experienced a total energy jump (discontinuity of total energy) of about
> 4mRy/atom at V/Vexp=0.90, see  table below, in the energy-volume curve. The
> following parameters were used in our calculation:
> 
> 
> 
> RMT       1.9 - 2.2
> 
> Rkmax     8 - 12
> 
> Gmax      10 - 30
> 
> k-points  2000 - 8000

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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