[CPMD-list] Help on creating PSP's...
Matthias Krack
krack at phys.chem.ethz.ch
Wed Nov 2 08:52:28 CET 2005
Hello Reinout,
as already explained by Oleg, you should include more states into your set
of valence states in order to improve the accuracy of your PP, e.g. the 3d
states or even 3s/3p. This will automatically require much lower r_loc
values resulting in much harder Goedecker PPs for Ge. Such PPs should
be already very accurate. Just decreasing r_loc while keeping only 4s/4p
as the valence states doesn't help much.
BTW, what's about just doing an all-electron calculation for reference
purposes? I don't know if it will work for your system, but you might want
to check the GAPW version of CP2K/Quickstep (http://cp2k.berlios.de).
There is also a link to a database for optimized Goedecker PPs including
Ge even for the GGA functionals (however only for Ge with Zeff=4).
cheers,
Matthias
On Tue, 1 Nov 2005, Reinout Declerck wrote:
> Dear all,
>
> for testing purposes I am looking to build a (really) hard Germanium
> pseudopotential. In particular, the form of the 4p orbitals in the core should
> be as accurate as possible.
>
> Currently, I am trying to build such a psp using the Goedecker code (was this a
> good idea?), taking the 4s and 4p orbitals as valence orbitals. I try to match
> the 4p PSP-wavefunction on the AE-wavefunction mainly by decreasing the values
> for rloc and r_l, however the correct nodal behaviour is never achieved. What
> goes wrong? Should I treat lowerlying states as valence states to resolve this
> problem? Any advice on the matter would be really welcome!
>
> Thanks in advance,
>
> Reinout Declerck
>
>
> PS: Here is a dump of my atom.dat, FITPAR, weights.par and psp.par files:
>
> ATOM.DAT
> --------
> Ge
> PBE
> relativistic
> 25.0 10.0 70.0 rmax,aa,bb
> 2.40d0 4.80d0 rcov,rprb
> 5 14 number of core and valence orbitals
> 4 0 2.00 0.00
> 5 0 0.00 0.00
> 6 0 0.00 0.00
> 7 0 0.00 0.00
> 4 1 2.00 0.00
> 5 1 0.00 0.00
> 6 1 0.00 0.00
> 7 1 0.00 0.00
> 3 2 0.00 0.00
> 4 2 0.00 0.00
> 5 2 0.00 0.00
> 6 2 0.00 0.00
> 4 3 0.00 0.00
> 5 3 0.00 0.00
>
> FITPAR
> ------
> Fit Parameter
> f f f f f rloc,gpot(1,..,4)
> 2 lmax
> t t f t f f t r_l(1),h11,h12,h22,h13,h23,h33 (l=0)
> t t f t f f f r_l(2),h11,h12,h22,h13,h23,h33 (l=1)
> t t f f f f f r_l(3),h11,h12,h22,h13,h23,h33 (l=2)
> f f f f f f f r_l(4),h11,h12,h22,h13,h23,h33 (l=3)
>
> WEIGHTS.PAR
> -----------
> Initial weight-guess from atomic-program
> ----------------------------------------
> .1E+03 weight_psir0
> n l so eigval chrg dchrg ddchrg res rnode dnode ddnode
> 4 0 .50 1.0e5 1.0e5 0.0e0 0.0e0 0.0e0 1.0e2 0.0e0 0.0e0
> 5 0 .50 1.0e3 1.0e3 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 6 0 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 7 0 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 4 1 -.50 1.0e5 1.0e5 0.0e0 0.0e0 0.0e0 1.0e2 0.0e0 0.0e0
> 4 1 .50 1.0e5 1.0e5 0.0e0 0.0e0 0.0e0 1.0e2 0.0e0 0.0e0
> 5 1 -.50 1.0e3 1.0e3 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 5 1 .50 1.0e3 1.0e3 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 6 1 -.50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 6 1 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 7 1 -.50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 7 1 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 4 2 -.50 1.0e4 1.0e4 0.0e0 0.0e0 0.0e0 1.0e2 0.0e0 0.0e0
> 4 2 .50 1.0e4 1.0e4 0.0e0 0.0e0 0.0e0 1.0e2 0.0e0 0.0e0
> 5 2 -.50 1.0e2 1.0e2 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 5 2 .50 1.0e2 1.0e2 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 6 2 -.50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 6 2 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 4 3 -.50 1.0e0 1.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 4 3 .50 1.0e0 1.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 5 3 -.50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
> 5 3 .50 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0 0.0e0
>
> PSP.PAR
> -------
> 27 12.00000 ng, rij
> 2.400 4.800 rcov,rprb
> r (non)relativistic calculation
> PBE XC-functional
> 32.000 4.000 0.1800000000 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 znuc,zion,rloc,gpot()
> 2 lpx, (Projectors for
> l=0..lpx)
> 0.2287984461 0.7140124265E+04 -0.5881083593E+00 0.3508801183E+02
> -0.1447975801E+01 0.3738657442E+01 0.7782294191E+04 r_l(),hsep(), so=+0.5
> 0.3536191576 0.2815338000E+03 0.5297441386E+00 0.2862980114E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 r_l(),hsep(), so=+0.5
> 0.6767265961E+04 0.5811377485E+00 -0.1322466610E+01 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 hsep(), so=-0.5
> 0.3976998646 0.1904131957E+04 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 r_l(),hsep(), so=+0.5
> 0.3216963814E+04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 0.0000000000E+00 hsep(), so=-0.5
> ---------------------------------------------
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
>
Dr. Matthias Krack
Computational Science
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via G. Buffi 13
6900 Lugano
Switzerland
Phone: +41 (0)91 913 88 05 (direct)
+41 (0)91 913 88 00 (secretary)
Fax: +41 (0)91 913 88 17
E-Mail: krack at phys.chem.ethz.ch
URL: http://www.phys.chem.ethz.ch
More information about the CPMD-list
mailing list