[Wien] (no subject)

[Ashok Kumar Verma]

Dear wien users,

                  I am having one strange problem. The problen is that i
am doing the total energy claculation of an elemental solid in the two
crystal structure.
(a)Crys type     rmt       rmt*kmax            lowest  energy
AlB2-type      2.0       10.0                for  this energy is lowest
Orthorhombic    2.0       10.0

(b)
AlB2-type        1.8       9.0
Orthorhombic     1.8       9.0                 for this energy loewst

In all these calcultaion I used the GGA-ex-correlation.

So my question is that why calculation with two different RMT values
stablizes two diffrent structure.The culations are being done at the same
volume compression.

I will be very thakfull for any suggestion