[CPMD-list] speeding up

A.Alaka aoa101 at york.ac.uk
Thu Jul 29 16:23:54 CEST 2004


I am now using the P part as local, and set LMAX=D but the same problem 
persists. Do you think this could be to do with the fact that its a 
polymer calculation, or the fact that its a spin polarised calculation. 
I've tried many different things, from changing the electronic 
minimizers to even tryin it as a surface (with vacuum at the edges). 
This all just seems very strange. Would a molecular dynamics run be better?


Thanks all; and in advance.




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