[CPMD-list] Address Error?

[Erik Santiso]

Hi everybody! I'm trying to run a geometry optimization for an HI molecule using Vanderbilt's pseudopotentials. I generated the pseudopotential files using his code for the CA+Becke88+Perdew86 xc functional. Now, when I choose the CA (PZ in cpmd) LDA correlation functional in cpmd, I get this weird error message (in the standard output, not the output file):

** Address Error **

End of diagnostics

And the program quits. I'm running cpmd v. 3.7.0 under Linux on a Pentium machine. The input file is:

--------------------------------------------

&CPMD

 OPTIMIZE GEOMETRY 
 ISOLATED MOLECULE
 INITIALIZE WAVEFUNCTION RANDOM

&END

&SYSTEM

SYMMETRY
 1
 CELL
 15.0000 1.0 1.0 0.0 0.0 0.0
 CUTOFF
 40 

&END

&ATOMS

*053-I.uspp BINARY 
 LMAX=P
 1 
  0.000000   0.000000   0.0000000
  
*001-H.uspp BINARY
 LMAX=S
 1 
  3.1151   0.000000   0.0000000
&END 

&DFT

 LDA CORRELATION PZ 
 GRADIENT CORRECTION EXCHANGE CORRELATION

&END

--------------------------------------------

The last lines in the output file are:

--------------------------------------------

 GENERATE ATOMIC BASIS SET
      I        SLATER ORBITALS
        5S        ALPHA=   1.9000      OCCUPATION= 2.00
        5P        ALPHA=   1.9000      OCCUPATION= 5.00
      H        SLATER ORBITALS
        1S        ALPHA=   1.0000      OCCUPATION= 1.00
 

 INITIALIZATION TIME:                               22.87 SECONDS

 ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS   48872 kBYTES ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS   49152 kBYTES ***

--------------------------------------------

Does anyone know what is going wrong with the program? 

Many thanks for any help you can give me on this one!

Erik Santiso.
 
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