[CPMD-list] can't use FIXRHO UPWFN

qfzhang qfzhang at aphy.iphy.ac.cn
Wed Apr 25 13:51:40 CEST 2007


Hi,dear all!
   When I use FIXRHO UPWFN for wavefunction optimazation,it give the error infor
mation that 

   CPU TIME FOR WAVEFUNCTION INITIALIZATION:           9.84 SECONDS
   ***    RWFOPT| SIZE OF THE PROGRAM IS   62192/ 151500 kBYTES ***
   EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
   DDRHO   1.000000E+00  TOL   5.000000E-05


** Address Error **


End of diagnostics

    What's wrong?
   the input file is as below:
&CPMD
  OPTIMIZE WAVEFUNCTION
  FIXRHO UPWFN
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  1 
  CELL
  4.13 1.0 1.0  0  0  0
  SCALE S=1
  CUTOFF
  90.0
  KPOINTS MONKHORST-PACK
  4 4 4 
&END

&ATOMS
......

&END




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