[CP2K-user] convergence issue with diagonalisation

Hepsibahpriyadarshini C heps... at srmist.edu.in
Wed May 6 11:38:11 UTC 2020

I tried out optimising the geometry of Ag2O using OT I obtained convergence 
since I require the usage of K-points for my study I had to switch over to 
diagonalisation. When I started with 6 atoms I was able to obtain 
convergence with 4X4X4 K-points. When I started to increase the no.of.atoms 
that is 12 I am not able to obtain convergence. Inspite of using BFGS as 
the optimizer, changing EPS_SCF values and playing with mixing parameters I 
am not able to obtain convergence. Should ELPA be compiled for this. Can 
band structure,PDOS calculations and phonon calculations be performed with 
CP2K-5.1 version
I have attached my input file for your kind reference. 

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