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

[qjh103... at gmail.com]

Thans for your help, but it didn't work.
There is something strange I forgot  mentioning before.
 I run single point calculation. When the helium atom is 5.5A away from 
MoS2's Mo atom vertically, the calculation converged; but when the helium 
atom is 5.6 A away from MoS2's Mo atom, the calculation didn't converge!
I firstly considered cutoff value. But it does't work by changing he cutoff 
value.

在 2019年5月6日星期一 UTC+8下午11:56:54，Travis写道：
>
> 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.
>
> -T
>
>
> 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!
>>
>>
>>
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