[CP2K-user] [CP2K:18854] Re: [CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output

lingd5805@gamil.com lingd5805 at gmail.com
Thu May 25 11:42:04 UTC 2023

Thank you for your answer .  I found 1 *Å (inp)* = 1.8897161646321 *bohr 

在2023年4月18日星期二 UTC+8 18:50:08<Marcella Iannuzzi> 写道:

> Hi Lingd
> It is owing to the conversion from Å to bohr
> Regards
> Marcella
> On Tuesday, April 18, 2023 at 12:38:51 PM UTC+2 ling... at gmail.com wrote:
>> Hello everyone, when cp2k does GEO_OPT, the displacement in BFGS, why is 
>> the input and output different? In this case, how should I control the 
>> movement step of the atom?
>> grep "RADIUS" cp2k.inp
>>           TRUST_RADIUS     0.2
>>  grep " Trust radius:" cp2k.out
>>           BFGS| Trust radius:      0.378
>> Any feedback would be much appreciated! Thanks for taking a look at my 
>> issues. 
>> With much appreciation, 
>> lingd

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