[CPMD-list] Problem with Al pseudopotential
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Wed Feb 14 02:34:56 CET 2007
On Tue, 13 Feb 2007, Philip Shemella wrote:
PS> Hi Julen,
PS>
PS> Also note in your input file you are using BLYP for O and H and PBE for Al.
PS>
PS> *O_VDB_BLYP.psp NEWF FORMATTED
PS> *H_VDB_BLYP.psp NEWF FORMATTED
PS> *Al_VDB_PBE_NLCC.psp NEWF FORMATTED
PS>
PS> &DFT
PS> NEWCODE
PS> FUNCTIONAL BLYP
PS> &END
PS>
PS>
PS> I think this is the source of your problem. You'll have to choose
PS> either PBE or BLYP.
no. using inconsistent functionals will only give you
slightly(?) incorrect results.
anyway, i'm attaching a matching potential (normconserving).
this should work. there is enough back-binding from the
oxygens, that the 3el psp can work. it is to be used with
a cutoff of 50ry, K-B separation using LMAX=D and LOC=S.
cheers,
axel.
p.s.: many thanks to the guarding voice from the land of the
rising sun, who wishes to remain anonymous.
PS>
PS> Best,
PS>
PS> Phil
PS>
--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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&ATOM
Z =13
ZV= 3
XC=1312 .666667
TYPE=NORMCONSERVING NUMERIC
&END
&INFO
============================================================
| Pseudopotential Report |
------------------------------------------------------------
| Atomic Symbol : Al |
| Atomic Number : 13 |
| Trouiller-Martins normconserving PP |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : LYP |
| Electron Configuration : |
| 3s 0.75 3p 1.25 3d 0.25 rc=1.86 2.25 3.07 |
| nlcc (rec.0.5) MT BLYP |
| USE L=0 AS LOCAL and LMAX=D |
| Generated by P. Giannozzi, 13 Feb. 1999 |
============================================================
&END
&POTENTIAL
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&END
&WAVEFUNCTION
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&END
&NLCC
NUMERIC
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&END
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