[CPMD-list] Pt TM_PBE pseudo-potential

[Ari P Seitsonen]

Dear Hong W.K.,

   Please don't leave a space after the '=' sign after 'LMAX'; it's allowed 
to have
   LMAX=D
   LMAX =D
   LMAX   =D
but not e.g.
   LMAX= D
The same applies for 'LOC=...'.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Thu, 25 Aug 2005, Hong Won Keon wrote:

> Dear CPMD-lists,
>
>
>
> I produced Pt pseudo-potential using fhi98PP program.
>
> With this PP, I could get lattice constant of around 4.1Angstrom.
>
> But I met problem in atomic energy calculation.
>
> The thing is when the job is run, CPMD recognized only S angular quantum
> number, ignoring other P or D orbitals.
>
> I don't know what is wrong
>
> I'll appreciate anyone who can give some advice on this matter.
>
>
>
>
>
> INPUT files
>
> *************************
>
> &INFO
> To get equilibrium lattice constant of Bulk Platinum
> single point calculation
> &END
>
>
> &CPMD
>  OPTIMIZE WAVEFUNCTION
>  CONVERGENCE ORBITALS
>   1.0e-7
>  LSD
>  FREE ENERGY FUNCTIONAL
>  TROTTER FACTOR
>  0.001
>  BOGOLIUBOV CORRECTION ON
>  PRINT FORCES ON
>  MAXSTEP
>  1000
> &END
>
>
> &DFT
>  FUNCTIONAL PBE
> &END
>
>
> &SYSTEM
>  ANGSTROM
>  SYMMETRY
>   1
>  SCALE
>  CELL
>  12.0 1.0 1.0  0  0  0
>  CUTOFF
>   42.0
>  MULTIPLICITY
>   3
>  STATES
>   18
> &END
>
>
> &ATOMS
> *Pt_PBE.psp KLEINMAN-BYLANDER
>   LMAX = D  LOC = P
>    1
>   0.0 0.0 0.0
> &END
>
>
> &BASIS
>  PSEUDO AO 2
>  0 2
> &END
>
>
>
>
> part of OUTPUT
>
> ************************************************************
> fhi pseudopotential tool fhipp - version rev270603B
>
>               chemical symbol  Pt
>                nuclear charge  78.00
>                  total charge   0.00
>         number of core states  12
>      number of valence states   2
>    exchange-correlation model   6  GGA Perdew/Burke/Ernzerhof
>      scalar-relativistic mode
>        parameters radial mesh   567    1.024700  0.801282E-04
>
>  l  type  rcore       rmatch          eigenvalue(eV)      norm te
>                                 all-electron     pseudo     1 =
>  0  t     2.4934552   2.5550435  -5.6593889  -5.6594197   0.99999
>  1  t     2.6181531   2.6828215  -5.6593889  -5.6595313   0.99999
>  2  t     2.4934552   2.5550435  -6.1413403  -6.1413661   0.99999
> ************************************************************
>
> ****************************************************************
> *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
> *     Pt   195.0900   1.2000   NO                  S     LOCAL *
> ****************************************************************
>
>
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
>     0    6712   53571      24     429    1717       4       1
>     1    6716   53591      24     432    1718       5       1
>     2    6716   53595      24     432    1718       4       1
>     3    6714   53588      24     432    1716       5       1
>                G=0 COMPONENT ON PROCESSOR :     0
> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
>
>
>
>
> Thanks,
>
> HONG W.K.
>
>
>
>