[CPMD-list] Ag PP
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Thu May 27 10:11:14 CEST 2004
Dear Alexander,
The d as local component for the Ag pseudo doesn't look very good (my
next concern would be for how suitable BLYP is for such a system with
transition metals).
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Thu, 27 May 2004, Alexander Martins Silva wrote:
> Hi,
>
> My imput is the following:
>
> &CPMD
>
> OPTIMIZE WAVEFUNCTION
>
> MAXSTEP
>
> 1000
>
> STRUCTURE BONDS ANGLES
>
> &END
>
> &DFT
>
> NEWCODE
>
> FUNCTIONAL BLYP
>
> &END
>
> &SYSTEM
>
> ANGSTROM
>
> SYMMETRY
>
> 1
>
> CELL
>
> 8.2554 1.0000 1.0000 0 0 0
>
> CUTOFF
>
> 70.0
>
> &END
>
> &ATOMS
>
> *AG_MT_BLYP_1.8 KLEINMAN-BYLANDER
>
> LMAX=D
>
> 3
>
> .....
>
> *H_MT_BLYP
>
> LMAX=S
>
> 1
>
> ......
>
> &END
>
>
> I don't know much about some keywords like LMAX: what are the
> criteria used? I'm trying to carry out another calculation and I'm
> seeing the same problems... I dont' know why... where are the mistakes?
>
> Alexander.
>
>
> Ari P Seitsonen wrote:
>
> >Dear Alexander,
> >
> > How many silver atoms do you now have in your system? Like Axel wrote it
> >might be that there are so many states close to the Fermi energy - ehmm,
> >better said that there might be many occupied and unoccupied states
> >closeby, and during the optimisation they change the ordering. If you are
> >sure that there is a gap (e.g. you have calculated the same system with a
> >cluster code) there might be some parameters which could help, otherwise
> >you might want to switch to fractional occupation numbers (FREE ENERGY
> >FUNCTIONAL) and a broadening of the occupation numbers.
> >
> > Just a thought...
> >
> > Greetings from Karelia/Finland and Zurich,
> >
> > apsi
> >
> >PS Just a detail, do you use the s or p as the local component of the
> > pseudo? And how high is the total energy at the first step?
> >
> >-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
> > Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
> > Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
> > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
> >
> >On Sat, 22 May 2004, Alexander Martins Silva wrote:
> >
> >
> >
> >> 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> _______________________________________________
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> >>>AM>
> >>>AM>
> >>>
> >>>
> >>>
> >>>
> >>>
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> >>
> >>
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