[CP2K-user] [CP2K:18163] Question about testing the cutoff

[Dragoon]

I didn't use smoothers for density/XC when testing the cutoffs. (input 
template attached)
But by the way, can I just add the smoothers for the cutoff without 
smoothers?

Thank you so much!
Zhuoran

在2022年12月8日星期四 UTC-5 10:29:37<Lucas Lodeiro> 写道：

> are you using smoothers for density nad/or XC?
>
> El jue, 8 dic 2022 a las 1:04, Dragoon (<longdr... at gmail.com>) escribió:
>
>> Hi,
>>
>> I'm trying to setup an AIMD simulation of Mn2+ & 69 water.  I uses the 
>> PBE functional with the DZVP-MOLOPT-SR-GTH basis set and GTH 
>> pseudopotential. I ran the cutoff test following the  HOWTO tutorial on the 
>> CP2K website. Yet the results seem to have problems converging to 10E-6 Ha 
>> even till high cutoffs (with REL_CUTOFF=60). 
>>
>> I'd like to know if I should be satisfied with the 1200 cutoff, or it is 
>> too high for practical MD runs, or I need to go even higher. Any help is 
>> appraciated.
>>
>> Thank you,
>> Zhuoran
>>
>> Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
>> grid 3 | NG on grid 4 | NG on grid 5
>>     400.00  -1277.6325420078  202343  100464  123990   82893      60
>>     500.00  -1277.6308744433  169404  101502  154066   84558     220
>>     600.00  -1277.6307319094  150400   95615  123897  139618     220
>>     700.00  -1277.6309938928  145618   92190  116280  155442     220
>>     800.00  -1277.6309476620  121932  101148  118245  119901   48524
>>     900.00  -1277.6308976750  114245   96440  128844  120030   50191
>>    1000.00  -1277.6309315617  105579  101216  110895  140582   51478
>>    1200.00  -1277.6309197458   97971  104372  100464  123990   82953
>>    1400.00  -1277.6309187324   93871   97967  109256  123878   84778
>>    1600.00  -1277.6309191610   83296   72843  105770  109481  138360
>>    1800.00  -1277.6309163143   75269   75131   95615  123897  139838
>>    2000.00  -1277.6309162673   23907  121811   95679  113990  154363
>>
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