[Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Dear Lyudmila Dobysheva
below are my outputs as required by you.


Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output is:
:RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    


Original RKMAX was 7.0 with NMATMAX (NUM) was 19000 (6000) and the output is::RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:    



 

    On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsabsu at yahoo.in> wrote:
 

 Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1.
I am getting the error:  :WARN :      WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I increase NMATMAX and NUM value but it also not helpful.
My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 (8000) but still getting the same warning.

Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
RegardsChin


   
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