[Wien] Time taken to run a 60 atom/cell program

[Ghosh SUDDHASATTWA]

60 atoms/cell is a very large primitive cell/supercell. I once tried with 58
atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle took almost over 3
hours on 72 processors. So I reduced my k-mesh and ran the SCF
(non-availability of processors !!!!). 

If you do the same, may be on 100 processors, then you can expect 1 SCF
cycle to take around 1-2 hours. 

 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Chee-Keong Tan
Sent: Monday, February 13, 2012 8:28 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Time taken to run a 60 atom/cell program

 

Dear all,

 

I am new to this Wien2k program. So would you please answer me? Will it take
only hours or 1-2 days to run? 

 

I know the question might be too trivial, but hopefully those who have
experiences can help me out.

 

Thanks,

chee 

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