[CP2K-user] Automatically neutralize a charged system in the SP calculation

Tong Zhu z5476... at gmail.com
Mon Jun 15 01:59:08 UTC 2020


Dear all,

We want to perform single-point calculation for a charged periodic system. 
However, the system is too small that we don't want to add explicit 
neutralized charges.  Can CP2K apply a homogeneous neutralizing background 
charge with opposite sign in the cell automatically?

Thank you very much for your help!

Best,
Tong
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200614/bc01fc80/attachment.htm>


More information about the CP2K-user mailing list