geometry optimization of Na slab

Matt W mattwa... at
Thu Jul 13 14:49:17 UTC 2017

Try using the GAPW method (change GPW to GAPW in &QS section ). 

Na is problematic, the pseudopotential is extremely hard.


On Thursday, July 13, 2017 at 4:41:39 PM UTC+2, Hongliu wrote:
> 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: 
> 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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