[Wien] about MATRIX size and RMT

[MoonfalL]

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              *

-- 
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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
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