[CPMD-list] A problem with ENERGYBANDS

[Carl Krauthauser]

Dear CPMD users,

I am attempting to extract the energy bands as a function of the 
k-vector for a particular rigid-rod polymer in a triclinic lattice.  I 
have used the following script, which if I understand the manual 
correctly, should give me the desired information.  However, I do not 
seem to get the promised ENERGYBANDS file.  Does anyone know what I am 
doing wrong or omitting?  Thank you all for your assistance!


Carl

> &CPMD
> !  OPTIMIZE WAVEFUNCTION
>    ENERGYBANDS
>  &END
> !
> ! Becke88-Perdew86
> !
>  &DFT
>    FUNCTIONAL BP
>    GC CUTOFF 1.0E-5
>  &END
> !
> ! Cell parameters
> !
>  &SYSTEM
>    ANGSTROM
>    SYMMETRY
>       14
>    CELL
>       6.54 0.532 1.836 0.0 -0.307 -0.266
>    CUTOFF
>       55.0
>  &END
> !
> ! Reaction core is formed by the first four carbons
> !
>  &ATOMS
> *O_MT_GIA_BLYP KLEINMANN-BYLANDER RAGGIO=1.0
>    1 1 9
>    4
>     1.321   0.007   2.006  
>    -1.328   0.010  -1.982  
>     4.591   1.747   2.006  
>    -4.598   1.750  -1.982  
> *N_MT_GIA_BLYP KLEINMANN-BYLANDER RAGGIO=1.0
>    1 1 9
>    10
>     0.746   0.177   6.485  
>     0.582   0.181   8.791  
>    -0.615  -0.153   8.107  
>    -0.602  -0.254   3.231  
>     0.589   0.111   3.975  
>     4.016   1.917   6.485  
>     3.328   1.921   8.791  
>     2.655   1.587   8.107  
>     2.668   1.486   3.231  
>     3.859   1.851   3.975  
> *C_MT_GIA_BLYP KLEINMANN-BYLANDER RAGGIO=1.0
>     1 1 9
>     26
>     0.360   0.090   7.398  
>    -0.007   0.031   9.224  
>    -0.399  -0.122   6.978  
>    -0.804  -0.254   5.549  
>    -0.399  -0.167   4.624  
>     0.360   0.052   5.092  
>     0.000  -0.063   2.834  
>    -0.013  -0.032   1.429  
>     0.634   0.021   1.057  
>     0.680   0.059  -0.300  
>     0.000   0.028  -1.381  
>    -0.647  -0.003  -1.021  
>    -0.693  -0.028   0.348  
>     3.630   1.830   7.398  
>     3.263   1.771   9.224  
>     2.871   1.618   6.978  
>     2.466   1.486   5.549  
>     2.871   1.573   4.624  
>     3.630   1.792   5.092  
>     3.270   1.677   2.834  
>     3.257   1.708   1.429  
>     3.904   1.761   1.057  
>     3.950   1.761  -0.300  
>     3.270   1.768  -1.381  
>     2.623   1.737  -1.021  
>     2.577   1.712   0.348  
> *H_GIA_BLYP KLEINMANN-BYLANDER RAGGIO=1.0
>     0 0 9
>     14
>     1.386  -0.056   3.015  
>    -1.393   0.010  -2.990  
>     1.086   0.334   9.356  
>    -1.092  -0.435   2.630  
>     1.158   0.104  -0.528  
>    -1.177  -0.049   0.576  
>    -1.354  -0.400   5.224  
>     4.656   1.684   3.015  
>     1.877   1.750  -2.990  
>     4.356   2.074   9.356  
>     2.178   1.305   2.630  
>     4.428   1.844  -0.528  
>     2.093   1.691   0.576  
>     1.916   1.340   5.224     
>  &END


-- 
__________________________________________________________
Carl Krauthauser, Ph.D.
Research Associate
University of Delaware - Center for Composite Materials
215 Composites Manufacturing Sciences Lab
Newark, Delaware  19716-3144
Phone:(302) 831-8701
FAX: (302) 831-8525
e-mail: krauthau at ccm.udel.edu