geometry optimization of Na slab

Hongliu yanghon... at gmail.com
Thu Jul 13 16:41:39 CEST 2017


Dear Matt,

it really helps! Now the structure changes indeed. What could be the reason 
for that?

But it changes too much :(.  For a 3-layer (111) slab I fixed the first 
layer and the upper layer becomes a mass after a while. BTW, for the cell 
optimization of Na bcc crystal structure I got always a disordered state. 
This was also reported by Aniruddha Dive at this post: 
https://groups.google.com/forum/#!topic/cp2k/aHejgB31V7s. 

My input files for the cell optimization are attached. Any suggestions for 
that? Thanks!

Best wishes,
Hongliu

On Wednesday, July 12, 2017 at 10:21:04 PM UTC+2, Matt W wrote:
>
> Not quite sure. 
>
> Maybe try deleting all of your GEO_OPT section (i.e. going back to the 
> defaults) and see if that works better?
>
> Matt
>
> On Wednesday, July 12, 2017 at 4:55:12 PM UTC+2, Hongliu wrote:
>>
>> Dear CP2Ker:
>>
>> I was studying the binding energy of a Na atom to a Na slab. I tried 
>> first to optimize the structure. When I used the attached input file the 
>> structure of the system changed only very slightly, even if I put the last 
>> Na atom to a unrealistic position. I am not sure what goes wrong with my 
>> files. Please help me out. Thanks!
>>
>> BTW, I am using version 2.6.1.
>>
>> Best wishes,
>> Hongliu
>>
>
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