Energy Conservation Problems

August Melcher august... at gmail.com
Mon Oct 27 22:27:40 UTC 2014


I'm a bit confused on how to activate the printing of both the analytic and 
numerical forces. I tried using the print option debug as well as &DEBUG 
DEBUG_FORCES and neither option nor the combination of the two seems to 
print out two different sets of forces.

I tried running SCF with an argon dimer and OT/CG/GOLD and got the attached 
convergence behavior. It appears to converge to the same number in each 
outer SCF loop but still is not being considered converged. Does this 
indicate any specific problem with the derivatives?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141027/701f26ae/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: convergence.inp
Type: chemical/x-gamess-input
Size: 1250 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141027/701f26ae/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: convergence.stdout
Type: application/octet-stream
Size: 69592 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141027/701f26ae/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: force.inp
Type: chemical/x-gamess-input
Size: 1288 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141027/701f26ae/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: force.stdout
Type: application/octet-stream
Size: 94328 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141027/701f26ae/attachment-0001.obj>


More information about the CP2K-user mailing list