[CPMD-list] partial charges on CNTs

[Alessio Alexiadis]

Hi everybody,
   
  I calculated the wave function of a small nanotube
   
  &INFO
  (5,5) Carbon Nanotube.
  &END
   
  &CPMD
   OPTIMIZE WAVEFUNCTION
   ELECTROSTATIC POTENTIAL 
   CONVERGENCE ORBITALS
    1.0d-7
  &END
   
  &SYSTEM
   SYMMETRY
    8
   ANGSTROM
   CELL
    10.784 0.997 0.913  0.0  0.0  0.0
   CUTOFF
   70.0
  &END 
   
  &DFT
   FUNCTIONAL BLYP
  &END  
   
  &ATOMS
  *C_GO_BLYP.psp
   LMAX=P
    80
   ...
   ...
  &END  
   
  Then I calculated the partial charges on the C atoms with 
   
  &PROP
   CHARGES
  &END
   
  According to the CPMD guide the method of Hirshfeld Theret.Cim.Acta 44 126 1977 is used to calculated the partial charges. I obtained this result
   
     ATOM                 COORDINATES                   CHARGES
                      X         Y         Z           INT       ESP
      1  C        16.5994   10.1554    1.1622       4.000     3.279
      2  C        16.0457   12.7632    1.1622       4.000    -0.231
      3  C        12.1698   16.2516    1.1622       4.000     6.516
      4  C         9.5185   16.5313    1.1622       4.000    -0.457
      5  C         5.0040   13.9235    1.1622       4.000    -4.526
      6  C         3.9193   11.4876    1.1622       4.000    -3.923
      7  C         5.0040    6.3873    1.1622       4.000     0.872
      8  C         6.9844    4.6034    1.1622       4.000   -14.763
      9  C        12.1698    4.0591    1.1622       4.000     1.313
     10  C        14.4791    5.3914    1.1622       4.000   -14.970
     11  C        15.3748   13.9235    3.4865       4.000    -3.955
     12  C        13.3944   15.7074    3.4865       4.000    -7.806
     13  C         8.2090   16.2516    3.4865       4.000     9.126
     14  C         5.8997   14.9194    3.4865       4.000   -11.176
     15  C         3.7795   10.1554    3.4865       4.000    24.056
  
80 C atoms
   
  The charges are by fare too high; they should be around 0.1e. Anybody can help me to understand what I did wrong? (I also tried different pseudopotentials, cut-offs or convergence values but the problem remains)
   
  Thanks in advance
   
  Alessio

       
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