[CPMD-list] Pt TM_PBE pseudo-potential

[Axel Kohlmeyer]

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

HWK> Dear CPMD-lists,

dear hong,

HWK> I produced Pt pseudo-potential using fhi98PP program.
HWK> 
HWK> With this PP, I could get lattice constant of around 4.1Angstrom.
HWK> 
HWK> But I met problem in atomic energy calculation. 
HWK> 
HWK> The thing is when the job is run, CPMD recognized only S angular quantum
HWK> number, ignoring other P or D orbitals.

sorry if i am missing something obvious here, but would you mind
explaining, how you get the lattice constant, but fail to run a
single point calculation?

HWK> 
HWK> I don't know what is wrong
HWK> 
HWK> I'll appreciate anyone who can give some advice on this matter.


[...]

HWK> &SYSTEM
HWK>   ANGSTROM
HWK>   SYMMETRY
HWK>    1
HWK>   SCALE  
HWK>   CELL
HWK>   12.0 1.0 1.0  0  0  0
HWK>   CUTOFF
HWK>    42.0
HWK>   MULTIPLICITY
HWK>    3
HWK>   STATES
HWK>    18
HWK> &END

another stupid question: you find a lattice contant of 4.1 angstrom,
yet you use 12.a.u. and a _primitive_ cubic cell. i'd have expected
7.8a.u. and FCC symmetry (IBRAV=2) since you give only one atom.
for IBRAV=1 you'd have to give _all_ coordinates for the conventional 
cell not only the primitive cell. also, i'd expect that you'd 
use k-points. 

HWK> 
HWK> &ATOMS
HWK> *Pt_PBE.psp KLEINMAN-BYLANDER
HWK>    LMAX = D  LOC = P

here is your main problem. the syntax is: LMAX=D LOC=P
there must not be any blanks!

[...]
HWK>                chemical symbol  Pt                                
HWK>                 nuclear charge  78.00                             
HWK>                   total charge   0.00                             
HWK>          number of core states  12                                
HWK>       number of valence states   2                                
HWK>     exchange-correlation model   6  GGA Perdew/Burke/Ernzerhof    
HWK>       scalar-relativistic mode                                    
HWK>         parameters radial mesh   567    1.024700  0.801282E-04    
HWK>                                                                   
HWK>   l  type  rcore       rmatch          eigenvalue(eV)      norm te
HWK>                                  all-electron     pseudo     1 =  
HWK>   0  t     2.4934552   2.5550435  -5.6593889  -5.6594197   0.99999
HWK>   1  t     2.6181531   2.6828215  -5.6593889  -5.6595313   0.99999
HWK>   2  t     2.4934552   2.5550435  -6.1413403  -6.1413661   0.99999
HWK> ************************************************************      

HWK>  ****************************************************************
HWK>  *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
HWK>  *     Pt   195.0900   1.2000   NO                  S     LOCAL *
HWK>  ****************************************************************

i have yet one more comment: you are using a minimal pseudopotential
without NLCC for a heavy element. this may even work to some degree 
(i don't know how much accuracy you want) for the bulk metal, but most 
likely you'll need a semi-core pseudopotential. 


best regards,
	axel kohlmeyer.

HWK>  
HWK> 
HWK>  PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
HWK>   NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
HWK>      0    6712   53571      24     429    1717       4       1
HWK>      1    6716   53591      24     432    1718       5       1
HWK>      2    6716   53595      24     432    1718       4       1
HWK>      3    6714   53588      24     432    1716       5       1
HWK>                 G=0 COMPONENT ON PROCESSOR :     0
HWK>  PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
HWK>  
HWK> 
HWK>  
HWK> 
HWK> Thanks,
HWK> 
HWK> HONG W.K.
HWK> 
HWK>  
HWK> 
HWK> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.