convergence problem
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alberto
May 30, 2021, 5:09:07 PM5/30/21
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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
ma455...@gmail.com
May 31, 2021, 2:55:44 AM5/31/21
to cp2k
Hi,
I think 1E-06 for "MAX_DR MAX_FORCE RMS_DR RMS_FORCE are too tight". 1/3 of the default value of cp2k should be tight enough.
Regards,
Hongyang
alberto santonocito
Jun 1, 2021, 8:44:35 AM6/1/21
to cp...@googlegroups.com
Thanks!
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