[CP2K:7816] Cell optimization : z direction constraint

[ashish dabral]

Ok. I will check that on my side. Thanks for the suggestion.


On Monday, 30 May 2016 12:26:56 UTC+2, S Ling wrote:
>
> Hi
>
> You can download the source code into your own directory and create 
> another executable for your own use. This will not affect other people. You 
> can use exactly the same ARCH file to compile the modified code.
>
> SL
>
>
> On 30 May 2016 at 09:36, ashish dabral <ashis... at gmail.com <javascript:>
> > wrote:
>
>> Thanks for your input S Ling. I have a lot of servers with cp2k compiled 
>> for them. It is not reasonable to do it again just to control the z height 
>> as a lot of other people use the same 
>> code. If recompilation is the only way then I would rather go for an 
>> increased vacuum.
>>
>> Thanks
>>
>> On Friday, 27 May 2016 18:31:10 UTC+2, S Ling wrote:
>>>
>>> Hi
>>>
>>> If you have vacuum in your model, and you want to keep z fixed during 
>>> cell_opt, then you need to modify the code and recompile it, see 
>>> https://groups.google.com/d/msg/cp2k/XescBifa_ik/SHSnf1G5QdgJ for more 
>>> details.
>>>
>>> Basically, you need to go to your CP2K source code, find the 
>>> cell_opt_utils.F file (located in $CP2K/cp2k/src/motion directory), go to 
>>> the end of the file and add "gradient(6) = 0.0_dp" below "gradient = 
>>> -gradient". Then you will need to recompile the code and run your 
>>> calculation with the new executable.
>>>
>>> SL
>>>
>>>
>>>
>>> On 27 May 2016 at 16:54, ashish dabral <ashis... at gmail.com> wrote:
>>>
>>>> Hi,
>>>>
>>>> Can someone explain to me how I can do a Cell optimization with a fixed 
>>>> z direction(height) while everything else (including atomic coordinates)
>>>> can change? I usually take 20A as the z height (supercell z vector 
>>>> length) for my 2d systems to isolate image cell interactions but apparently 
>>>> some structures are contracting in the z direction and reaching bulk 
>>>> state after 200 iterations, which is really time consuming. I want the 
>>>> system
>>>> to move to prevent any stress but I do not want contraction because it 
>>>> does not remain 2d anymore.
>>>>
>>>> Also, If I fix the vertical height, will it be right? I mean if the 
>>>> original system with that vertical height want to contract then it has 
>>>> interactions
>>>> with the image cell. If I fix the height then I would still have the 
>>>> interactions with the image cell above but will not see it in optimized 
>>>> structure.
>>>> Will this be right approach?
>>>>
>>>>
>>>> Thanks
>>>>
>>>> -- 
>>>> You received this message because you are subscribed to the Google 
>>>> Groups "cp2k" group.
>>>> To unsubscribe from this group and stop receiving emails from it, send 
>>>> an email to cp2k+... at googlegroups.com.
>>>> To post to this group, send email to cp... at googlegroups.com.
>>>> Visit this group at https://groups.google.com/group/cp2k.
>>>> For more options, visit https://groups.google.com/d/optout.
>>>>
>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160530/2aa76f4e/attachment.htm>