[Wien] about the matrix size of lapw1

Jian ZHOU jzhou at mail.edu.cn
Fri Dec 16 17:01:49 CET 2005


Dear all,

I am doing some big systems, so I want to estimate the matrix size in
lapw1.

So, is there any information about this size after the init_lapw, and
before doing a scf calculation? I know that it can be estimated by doing
some calculation manually according the R*Kmax. But is there any simple
way to do that?

I find that in the case.outputd, there is information about the plane wave :
     2998 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)

But the actual size of matrix in *scf is:

:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:
:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:
:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:
:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:
:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:
:RKM  : MATRIX SIZE 1957LOs:  60  RKM= 7.00  WEIGHT= 1.00  PGR:

And sometimes, the two numbers are differ a lot.  Do they have any
relations?

Thank you .

Best wishes,

jian






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