cp2k geometry optimization energy not decreasing
Raghav
raghavs... at gmail.com
Wed Jun 27 18:13:02 UTC 2018
Dear cp2k users,
I am doing geometry optimization of a configuration
but the ENERGY is stuck at a value and is not decreasing and the
calculation is running like this and not getting finished. Am I doing
something wrong?? Need help.
*******************************************************************************
*** BRENT - NUMBER OF ENERGY EVALUATIONS :
1 ***
*******************************************************************************
-------- Informations at step = 253 ------------
Optimization Method = SD
Total Energy = -361.6413293878
Real energy change = 0.0000000001
Decrease in energy = NO
Used time = 185.503
Convergence check :
Max. step size = 0.0000000000
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0006486901
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0001373171
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
With regards
Raghav
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180627/0a2d138b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: prod2.inp
Type: chemical/x-gamess-input
Size: 3989 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180627/0a2d138b/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out
Type: application/octet-stream
Size: 4624223 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180627/0a2d138b/attachment.obj>
More information about the CP2K-user
mailing list