[CPMD-list] Ag PP

[Alexander Martins Silva]

       Hi,

          I'm using a blyp PP from a colleague of this list ( ...Please, 
forgive me, I have deleted your email accidentally... Did you have these 
same problems? ...), and I've realized a little improvement, but there 
is oscilations and the excessive number of iteractions in the 
wavefunction optimization yet. As suggested for you, I change the 
minimizer from ODIIS to PCG, and with this approach the oscillations 
have finished, but the convergence stils slow:
...

 407  1.293E-03   5.452E-05    -131.750308   -2.013E-05     54.93

 LINE SEARCH : LAMBDA=.176           ENERGY =          -131.75035

 408  1.302E-03   5.516E-05    -131.750328   -2.013E-05     55.04

 LINE SEARCH : LAMBDA=.165           ENERGY =          -131.75037

 409  1.150E-03   5.651E-05    -131.750350   -2.155E-05     54.81

 LINE SEARCH : LAMBDA=.171           ENERGY =          -131.75039

 410  1.486E-03   5.603E-05    -131.750371   -2.137E-05     54.76

 LINE SEARCH : LAMBDA=.172           ENERGY =          -131.75041
...


       What others parameters should I change to resolve this problem?  
Another question: Is there another code for TM pseudopotentials besides 
the Gianozzi's one? 

      Alexander.

       Thanks,

          Alexander.


Axel Kohlmeyer wrote:

>On Fri, 21 May 2004, alex.msilva wrote:
>
>AM> Hi,
>
>hello alexander,
>
>AM> 
>AM>    I´m trying to obtain some results for a 
>AM> little Ag cluster, so I must to generate a PP 
>AM> for this atom, using the Gianozzi´s code. After 
>AM> that, I have done some tests to validate this 
>AM> PP. I found that a simple optimization 
>AM> wavefunction calculation were evaluated after a 
>AM> slow convergence of more than 100 steps. Is this 
>AM> wrong? What can I do to improve this PP?
>
>i have noticed, that systems containing transition
>metal atoms frequently have convergence issues,
>especially for larger systems.
>
>you may want to try PCG MINIMZE instead of the
>default ODIIS minimizer. also sometimes the 
>convergence improves with increasing the cutoff
>a bit.
>
>as for the quality of your pseudopotential,
>there are two Ag pseudos (one with 1 valence electron
>and one with 11 valence electrons) in the 
>goedecker-hartwigsen pseudopotential library for LDA.
>if your pseudo is using LDA, or you recreate it
>for LDA, you could compare your results.
>
>hope this helps,
>	axel.
>
>AM> 
>AM> 
>AM> Alexander.
>AM>  
>AM> __________________________________________________________________________
>AM> Acabe com aquelas janelinhas que pulam na sua tela.
>AM> AntiPop-up UOL - É grátis!
>AM> http://antipopup.uol.com.br/
>AM> 
>AM> 
>AM> _______________________________________________
>AM> CPMD-list mailing list
>AM> CPMD-list at cpmd.org
>AM> http://www.cpmd.org/mailman/listinfo/cpmd-list
>AM> 
>AM> 
>
>  
>