Too slow for 1008 Ni atoms, 20 or more minutes per step

zhj... at zhj... at
Mon Apr 10 09:47:27 UTC 2017

*1. the system(containing more than 1000 atoms) is too big;*
<> in CP2K_INPUT 
<> / GLOBAL 
<> section can speedup 
the simulation, set PREFERRED_DIAG_LIBRARY=ELPA, but you should install 
elpa     library before using it;*
*3. the cutoff may be too small, the bigger values will be slower;*
*4. the EPS_SCF is too big,  tunning it to small( for example, 4.0E-7, the 
simulation will be slower);*
*5. using the relaxed system can speedup convergence.*

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