[CP2K-user] CP2K 7.1-Cuda Bandgap and HF energies different from previous versions

[Andres Ortega]

Dear CP2K developers,

I was wondering if you could help me with something, 

I have used CP2K 5.1 and 6.1 for PBE0-TC-LRC calculations in the past.
I have found that my Bandgap values are consistent in versions 5.1 and 6.1 
in our local cluster.

I did calculations with the versions 6.1 and 7.1 with Cuda in Piz Daint, 
and I have found that my Bandgaps are around -0.25 eV different and the HF 
energies (and total energies) are now different
There is no difference using a restart wfn file or optimizing the SCF cycle 
from the beginning. 



best, 

Andres Ortega
LSMO EPFL
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