[CPMD-list] A problem with ENERGYBANDS

[Ari.P.Seitsonen at iki.fi]

Dear Carl,

  It looks to me as if that option "ENERGYBANDS" would only work if
KPOINTS are explicitly defined in the input; please see the beginning
of the source file 'rinit.F', the value of the variable 'TKPNT' has to
be '.TRUE.'.

    Greetings from Bayreuth, today again from Zurich,

       apsi

> 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
> 
> 
> 
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-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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