[CP2K-user] convergence problem
alberto
albesan... at gmail.com
Sun May 30 21:09:07 UTC 2021
Dear cp2k users,
I am doing the geometry optimization of a configuration (supercell
containing 4 molecules of Fe(CO)5 with symmetry C2/c and Z=4) but the
energy is locked on a value and is not decreasing.
How can I solve this problem?
Should I use a higher CUTOFF value?
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS : 1
***
*******************************************************************************
-------- Informations at step = 186 ------------
Optimization Method = SD
Total Energy = -927.5280017548
Real energy change = 0.0000000000
Decrease in energy = NO
Used time = 2410.831
Convergence check :
Max. step size = 0.0000000000
Conv. limit for step size = 0.0000010000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0000010000
Convergence in RMS step = YES
Max. gradient = 0.0089297310
Conv. limit for gradients = 0.0000010000
Conv. for gradients = NO
RMS gradient = 0.0016280805
Conv. limit for RMS grad. = 0.0000010000
Conv. for gradients = NO
---------------------------------------------------
I attach the input
Thanks
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