[CPMD-list] point group

[Juerg Hutter]

Hi

GENERATE COORDINATES
is a not well tested option. I'm not sure under what condition
it exactly works.
It should work with POINT GROUP MOLECULE
and using special orientation of the molecules.
Here is an adapted 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 MOLECULE
    CNV 2
  CUTOFF
    70
&END
&ATOMS
*H_MT_LDA.psp
  LMAX=S
     2
     0.5     0.     0.
     0.5     0.     0.
*O_MT_LDA.psp KLEINMAN-BYLANDER
  LMAX=P
     1
     0. 0. 2.
  GENERATE COORDINATES
     1 1
&END
&DFT
  FUNCTIONAL LDA
&END


hope this helps

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Fri, 19 Dec 2003, Weiguo Yin wrote:

>
>
>
>
> 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
>
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