[Wien] about MATRIX size and RMT

[L. D. Marks]

Keep RKMAX/Min_RMT a constant by adjusting RKMAX for different Min_RMT.

On Thu, 10 Aug 2006, MoonfalL wrote:

> Dear Mark:
>     As you said at the topic '"Best" RMT for a given total matrix size ' :
> *"For a fixed matrix size (by adjusting RKMAX** appropriately), run a series
> of small calculations (e.g. a simple bulk **material) varying the RMT's to
> find the lowest energy. For instance, with a **binary AB run with
> RMT_B=constant-RMT_A ....."*
> *I want to know *
> *         1) how to set a fixed matrix size by adjusting
> RKMAX appropriately?*
> *           for example:
>
>                  case.scf1
>                    :RKM  : MATRIX SIZE  565LOs:  36  RKM= 8.31  WEIGHT=
> 1.00  PGR
>
>                  case.scf2
>                      :GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
>
>                   RMT(A)= 2.05  RNT(B)= 2.15
>
>              the MATRIX SIZE   is 565, why?   I set RKM=8.5, why there is
> RKM= 8.31 ? KMAX=8.31/2.05   then  why POTENTIAL AND CHARGE CUT-OFF
> 14.00Ry**.5? larger then 2*Gmax ?
>
>         2) RMT_B=constant-RMT_A , but the 'constant' = ??
>
>            Does the constant influence the result?
>
>         3) the MATRIX size will influence the result ? how does the MATRIX
> size  influence the system's total energy?
> *
> *Thanks!*
> **
> *Best regards!*
> *
> Pengfei              *
>
> -- 
> --------------------------------------------------------------------------
> Guan Pengfei,  Ph. D
> Inst.f. Physics, Tsinghua U, Beijing, China
> Phone: +86-010-6218-2756        Mobile: +86-138-1060-9671
> Email: miracle.fei at gmail.com
> WWW: http://www.phys.tsinghua.edu.cn
> --------------------------------------------------------------------------
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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