[CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence

[林敏]

Dear Matt, 

Thank you for your kind reply, I will try your suggestion

Best,

Min

在 2020年3月5日星期四 UTC+1下午6:05:36，Matt W写道：
>
> I expect Juerg will have better suggestions, but I would suggest trying 
> some different values of ENERGY_GAP 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#ENERGY_GAP> 
> parameter and see if they affect the convergence behaviour.
>
> Matt
>
> On Thursday, March 5, 2020 at 3:56:43 PM UTC, 林敏 wrote:
>>
>> Dear cp2k experts,
>>
>>
>> I am doing the single point calcualtions of 3d transition metal oxide, 
>> using all electron GAPW method.
>>
>>
>> When I using preconditioner= FULL_ALL, some cases converge very fast, in 
>> several tens of scf cycles, some cases can not converge, the charge 
>> distance becoming constant, like this:
>>
>>
>> grep 'OT CG' waste1/output_75532 |tail
>>
>>     21 OT CG       0.18E-11    7.3     0.01617359    -29825.8903476335  
>> 1.12E-08
>>
>>     23 OT CG       0.15E-12    7.3     0.01617359    -29825.8903476348 
>> -1.27E-09
>>
>>     25 OT CG       0.84E-14    7.3     0.01617359    -29825.8903476335  
>> 1.25E-09
>>
>>     27 OT CG       0.34E-13    7.3     0.01617359    -29825.8903476348 
>> -1.34E-09
>>
>>     29 OT CG       0.67E-13    7.3     0.01617359    -29825.8903476331  
>> 1.73E-09
>>
>>     31 OT CG       0.13E-12    7.3     0.01617359    -29825.8903476329  
>> 2.33E-10
>>
>>     33 OT CG       0.50E-14    7.3     0.01617359    -29825.8903476336 
>> -6.91E-10
>>
>>     35 OT CG       0.10E-13    7.3     0.01617359    -29825.8903476325  
>> 1.05E-09
>>
>>     37 OT CG       0.40E-13    7.3     0.01617359    -29825.8903476306  
>> 1.89E-09
>>
>>     39 OT CG       0.16E-12    7.3     0.01617359    -29825.8903476311 
>> -4.33E-10
>>
>>
>> I feel like that it's very strange, because those case have same chemical 
>> componment,different space group, all other setup keep the same. (see the 
>> attchment)
>>
>>
>> What is the reason ?
>>
>>
>> When I use preconditioner= FULL_KINETIC, both cases get converge, but 
>> very slow,(several thousand scf cycles).
>>
>>
>> So it looks like that FULL_ALL can get very fast converge, but sometimes 
>> is promatic, how to solve it?
>>
>> Best,
>>
>>
>> Min
>>
>>
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