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

[toto Qian]

Thank you! 

I have done it at last by changing the 'EPS_SCF' and 'MAX_SCF' parameters 
of inter and outer SCF loop, following your first idea!

Best wishes
Jianhao

在 2019年5月7日星期二 UTC+8下午4:23:40，Matt W写道：
>
> Hi,
>
> a few ideas:
>
> I'd only run for say 20-30 scf steps in the inner loop. Only run 2-3 outer 
> scf loops with FULL_ALL preconditioner - it can become unstable if 
> repeatedly applied to bad problems, in my experience.
>
> If nearly converged do a complete restart from the final wavefunction so 
> all history is cleared and hopefully you'll be OK.
>
> Try using CG instead of DIIS.
>
> Matt
>
> On Tuesday, May 7, 2019 at 2:16:47 AM UTC+1, qjh... at gmail.com wrote:
>>
>> 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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