[gpaw-users] LCAO DZP basis set for Cr

[Ulrik Grønbjerg Andersen]

Hi Ask

The two lower layers are fixed and the two upper layers are not constrained. This run was done with BFGS, but I started out by using BFGSLineSearch, which behaved in the same way. You are correct that this run was terminated by exceeding the walltime limit, not by convergence.

I have tried to run it using BFGSLineSearch and in LCAO mode without constraints, and in this case there were no problems. 

FD  does not show unphysical behaviour either. 

I have attached the script used to create the system, and the script I use to relax it using LCAO mode. 

Best wishes
Ulrik

P.S. Good luck with the Fortran code :)
  
Ulrik Grønbjerg 
PhD student 
FYS-CINF 
DTU Physics 
  
Technical University of Denmark

Department of Physics 

Fysikvej 

Building 307 

DK - 2800 Kgs. Lyngby 

Denmark 

Direct +45 45253223 

ugan at fysik.dtu.dk 

www.fysik.dtu.dk 

 


-----Oprindelig meddelelse-----
Fra: Ask Hjorth Larsen [mailto:asklarsen at gmail.com] 
Sendt: 17. juli 2012 17:38
Til: Ulrik Grønbjerg Andersen
Cc: gpaw-users at listserv.fysik.dtu.dk
Emne: Re: [gpaw-users] LCAO DZP basis set for Cr

Hi

2012/7/17 Ulrik Grønbjerg Andersen <ugan at fysik.dtu.dk>:
> Hi Ask
>
> Thanks for taking time to look at it. I have attached the entire txt-output from the relaxation. The two lowest layers are fixed.
>
> I am in the process of checking that FD mode provides a more reasonable behaviour, but it needs to run a bit more before I can conclude anything. So far it looks ok.

Well, I figure that since this abominable Fortran programme (arpack in this case) isn't working anyway I might spend my time at least slightly productively.

So let's see.  It looks reasonably frightful.  I assume there are some constraints?  The "optimization" increases the total energy by about
20 eV, so clearly something is quite off.  Either the forces are wrong or the optimizer is not moving the atoms sensibly.  Can you try this without constraints?  What I don't quite get is that the forces are very high when the "optimization" ends, indicating that it apparently did not end due to a simple "fmax"-style criterion.

Can you provide some more info on what is going on?  Maybe the script?

Regards
Ask
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