[CPMD-list] Pt TM_PBE pseudo-potential

[Hong Won Keon]

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.

 

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