[CPMD-list] point group

[Weiguo Yin]

Dear CPMD-list:

I tested for generating coordinates using point group and got some error
messages. Below please have a look at the input and output:

>>>>> INPUT <<<<<
&CPMD
  OPTIMIZE WAVEFUNCTION
  MAXSTEP
    1
&END

&SYSTEM
  SYMMETRY
    1
  CELL
    8.000 1.0 1.0 0.0 0.0 0.0
  POINT GROUP
    NAME=c2v
  CUTOFF
    70
&END

&ATOMS

*H_MT_LDA
  LMAX=S
     2
     0.5     0.     0.
     1.5     0.     0.

*O_MT_LDA
  LMAX=P
     1
     0. 0. 1.

  GENERATE COORDINATES
     1 1

&END

&DFT
  NEWCODE
  FUNCTIONAL LDA
&END

>>>>> OUTPUT <<<<<
...
 GENERATE ATOMIC COORDINATES FROM SYMMETRY UNIQUE ONES
 GENTAU| INCONSISTENCY FOR SPECIES:                             1
 GENTAU| NUMBER OF ATOMS:                             5 NOT     2


The results look fine when the oxygen entry was deleted--The resultant H
coordinates are (0.5, 0, 0) and (-0.5, 0, 0) instead of the input (0.5, 0,
0) and (1.5, 0, 0).  Could somebody tell me what's wrong when the oxygen
atom was included?

Thanks in advance!

Sincerely,

Weiguo Yin
Physics Department
University of Nebraska at Omaha
E-mail: wyin at mail.unomaha.edu