[Wien] maybe a simple question to you

[george bush]

hi, Dear Pro.Blaha,
I really hated to choose such small sphere, but I had to because I was calculating the total energy of O2.in addition, by the instruction (DFT and ... written by S.Cottenier) it seems that a better way to select a suitable value of RKMAX before the calculation for the purpose for saving time.actually I did not change the case.in2, and I just changed the Gmax to 15 to match the outcome of case.outputd.
 
Rubbi


Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> :GMA : POTENTIAL AND CHARGE CUT-OFF 15.00 Ry**.5
> Energy to separate semicore and valencestates:
> -1.00454.
>
> my question: if RMT = 1.1 and RKMAX = 8, then the
> potential cutoff should be 52.89 Ry, why here show
> 15.00**.5?

Because you changed the input in case.in2 to this value.

If you do not know the meaning and impact of certain input parameters, please
stay with the defaults!!!!
Why would you run your case with RKMAX=8 ??? With such small spheres it
will be expensive anyway.
The potential cutoff should always be larger than the minimum value required
by twice the basisset.

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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