[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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