[CP2K-user] different energy values by different scf methods: Diagonalization vs. orbital transformation

Mozhdeh mozhdehmo... at gmail.com
Mon May 20 05:16:19 UTC 2019

Dear cp2k users and developers

Since I have a hybrid organic-inorganic system, I want to test the 
different scf methods for converging CUTOFF and REL_CUTOFF. First I tried 
diagonalization with cholesky solver and I got 800 Ry and 70 Ry for CUTOFF 
and REL_CUTOFF respectively. Energy was converged at -3098.323547(3). then 
I used orbital transformation with full_all preconditioner. Results are 800 
Ry and 80 Ry for CUTOFF and REL_CUTOFF respectively while 
E=-4144.003666(5). I am wondering which method should be chosen. "The lower 
in energy is the better" is OK here or do I miss something?
I appreciate any help.
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