[CP2K-user] My CP2K problem didn't converge with vibration

Travis polla... at gmail.com
Mon May 6 15:56:54 UTC 2019

Try lowering the energy gap to 0.001 au. The FULL_ALL preconditioner 
requires an energy gap much lower than the material's band gap. 0.1 au is 
greater than the band gap of MoS2 from Materials Project, which may be 
leading to your observed instability.


On Monday, May 6, 2019 at 11:00:47 AM UTC-3, qjh... at gmail.com wrote:
> [image: 1.jpg][image: 2.jpg]
> Hello everyone!
> I encount a problem about convergence, and my input file has been 
> uploaded. It's a single point (energy) calculation about a helium atom and 
> a 2D MoS2 material.
> Well, it's not wise to run thousands SCF loops, but I wanted to see if it 
> would converge finally. Obvisouly, it didn't converge. 
> Was I choosing a wrong  algorithm?
> Thanks for your help!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190506/c3841a24/attachment.htm>

More information about the CP2K-user mailing list