[DFTB-Plus-User] How should I output Cartesian Gradient (Lattice) with Ver.1.1?

[s043035 at center.wakayama-u.ac.jp]

Dear Dr. B. Hourahine and all

How should I output Cartesian Gradient of Lattice Vectors with Ver.1.1?

> Driver = {}
>
> Options = {
>   CalculateForces = Yes
> }
>
These are printed in detailed.out but other types of driver 
automatically
print them into that file as well.(Ver. 1.0) I can't use Cartesian 
Gradient
of Lattice Vectors  (not Cartesian Gradient of each atoms), when I have
DFTB+ Ver. 1.0.
I hear that I can use LatticeOpt (Driver Option) with Ver. 1.1.
Can I output both Cartesian Gradient of Lattice Vectors and each atoms?

Tokoyama

----- Original Message -----
> Hello again,
>
> > Hello Dr. B. Hourahine,
> >
> > Thank you for some answer.
> > (1)Dipole moment  -> I'll be able to use DFTB+(1.1) (NOT Periodic
> > neutral systems).
> >    Can I print out Dipole moment of Periodic neutral systems with
> > DFTB+( Version above 1.1) in the future?
> >  
> For periodic systems this requires the modern theory of polarization, 
so
> it not currently implemented, but is on the development plan. For a
> periodic system of finite molecules the Mulliken charges give a
> reasonable approximation of the local molecular dipoles, so you could
> try evaluating them from this information (look in detailed.out for 
the
> net atomic charges).
>
> > (2)GRADIENT  ->  Cartesian Gradient
> >    I mean the former (the energy derivative with position).
> >  
>
> The forces are the negative of this value, if you set
>
> Driver = {}
>
> Options = {
>   CalculateForces = Yes
> }
>
> they are printed in detailed.out but other types of driver 
automatically
> print them into that file as well.
> > (3)Hessian  (Additional question)
> >    How should I use Command of DFTB+ to print out Hessian, please?
> >
> >  
>
> dftb+1.1 will have a driver to calculate the Hessian numerically.
>
> Regards
>
> Ben
>
> >
> >  
> >> You can obtain part of the information you need with DFTB+.
> >> The next release of DFTB+ (1.1) will print out the dipole moment 
for
> >> non-periodic neutral systems.
> >>
> >> Generally in DFT the wavefunction is not an eigenstate of S**2,
> >> except for the special case of closed shell systems. DFTB also has
> >> this problem.
> >>
> >> Could you explain what the keyword 'GRADIENT' calculates? Does this
> >> print the energy derivative with position, or is it the nuclear
> >>    
> > electric
> >  
> >> field gradient, or some other property?
> >>
> >> Regards
> >>
> >> Ben
> >>
> >> s043035 at center.wakayama-u.ac.jp wrote:
> >>    
> >>> Dear all,
> >>>
> >>>
> >>>  I'm usually using both DFTB+ and Gaussian03.
> >>>  I need and want to output GRADIENT and DIPOLE and S**2 in DFTB+.
> >>>  GRADIENT and DIPOLE and S**2 is usually output in Gaussian03
> >>>      
> > outputfile
> >  
> >>> (*.log) or checkpoint file(*.chk).
> >>>  How should I output those, please? (How shoul I use Command of
> >>> DFTB+
> >>>      
> > ?)
> >  
> >>>  Thank you.
> >>>
> >>> -----------------------
> >>>  Tokoyama
> >>>      
> >
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at dftb-plus.info
> > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> >  
>
>
> --
>      Dr. B. Hourahine, SUPA, Department of Physics,
>    University of Strathclyde, John Anderson Building,
>           107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>    The University of Strathclyde is a charitable body, registered in
> Scotland, with registration number SC015263