R*Kmax for different RMTs [Re: [Wien] (no subject)]

[Steven Homolya]

Problem is that you have adjusted RMT*Kmax to keep Kmax constant. For a
meaningful comparison, keep RMT*Kmax the same, regardless of the value of
RMT. The smaller the RMT, the more plane waves you need, i.e., greater
Kmax (prop. to RMT^-1). This is why WIEN takes RMT*Kmax as an input 
variable, and not Kmax.

On Fri, 21 Nov 2003, Ashok Kumar Verma wrote:

> 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
> 
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-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637