geometry optimization of Na slab
mattwa... at gmail.com
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,
> 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?
>> 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,
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