Calculations where DFTB combined with ALMO

Heigo Ers heig... at gmail.com
Fri Mar 17 11:05:09 UTC 2017


Dear all,

I am trying to run calculations which use both ALMO and DFTB in order to 
shorten the runtime of calculations but my calculations terminate with 
error: CPASSERT failed.
If I run same calculation with only ALMO or only DFTB this error doesn't 
occur and calculation terminates normally. Therefore I am kindly asking for 
you ideas how to overcome this error and run calculations successfully.

My input and output files are enclosed to this post.

Yours sincerely,

Heigo Ers
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170317/cf803d56/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: DFTB_ALMO.in
Type: application/octet-stream
Size: 3458 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170317/cf803d56/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: DFTB_ALMO.out
Type: application/octet-stream
Size: 128340 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170317/cf803d56/attachment-0001.obj>


More information about the CP2K-user mailing list