[CP2K:4881] how to have the temperature rise without decomposion?

牛牛 lxj... at gmail.com
Thu Dec 19 14:40:17 CET 2013


thanks all the same.
i have solved the problem with "temp_TOL" to limit the tolerance.


but could you help find why it can't print the data about MULLIKEN??

my input file is in the attachment.

best regards!

Xianjin


2013/12/19 Samuel Andermatt <samuel.a... at student.ethz.ch>

> Ok, sorry I thought your substance would be in a solvent.
>
>
> On Thursday, December 19, 2013 7:42:48 AM UTC+1, Jj Ll wrote:
>
>>     At first , i appreciate your help very much.
>> i try to use constraint of my atom positions.  fix_atom -->list 1 ..112
>> (112 atoms)
>> but it turn out a error  ,see the file "tdtest.out". what 's wrong ?  in
>> cp2k 2.2 and 2.3
>> it seems that we can't fix all atoms.
>>
>>
>> my input file is here.
>>
>>
>>
>> by the way, why there is no  data of mullken affter the run.
>>
>>    &MULLIKEN SILENT
>>         FILENAME ./mulliken.out
>>       &END MULLIKEN
>>
>> thanks!
>> best regards.
>> xianjin
>>
>>
>>
>>
>>
>> 在 2013年12月18日星期三UTC+8下午9时48分28秒,Samuel Andermatt写道:
>>>
>>> You can constrain your system using parameters found in the section
>>> http://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html .
>>>
>>> For your case you could do an MD simulation with the positions of the
>>> atoms of your substance fixed (http://manual.cp2k.org/trunk/
>>> CP2K_INPUT/MOTION/CONSTRAINT/FIXED_ATOMS.html) . I assume your
>>> substance is in a solvent.
>>> After your system equilibrated (temperatures no longer fluctuate) you
>>> could use the coordinates as input for a second simulation, where you
>>> remove the constraint of your atom positions.
>>>
>>>  --
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