The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Hello ab-initers,
   Has anyone had any luck getting optimization over bands to work ( wfoptalg=1) ? I have an input file with 1 kpt and 24 bands. I've run some comparison tests with 4, 8 and 12 processors. For the 4 processors I've tried nbdblock = 6 and 4. For the 8 processors I've tried nbdblock = 3 and 8, and for the 12 processors, I've tried nbdblock = 2 and 12. 
  I've tried to respect the formula nkpt*nbdblock*nsppol = nproc for some of my calculations above, but with no luck. All calculations took approximately 2 hours, regardless of number of processors or nbdblock.
  Any help is appreciated. 

Aaron
www.geocities.com/aarondesk

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