[DFTB-Plus-User] Lattice optimization

[Ben Hourahine]

Hello Magali,

the dftb+1.1 release does support these, could you post the

Driver = {}

block from your dftb_in.hsd?

Regards

Ben

Magali Benoit wrote:
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> Dear DFTB+ users,
> 
> I downloaded the latest available version of DFTB+ and compiled it 
> successfully.
> I am now trying to optimize the cell parameters of hcp Ti in order to 
> check that I get the same values as the ones given in the Slater-Koster 
> file for titanium.
> I followed the manual and put the LatticeOpt and FixAngles keyword in 
> the dftb_in.hsp but the program does not recognize these keywords and 
> stops.
> Does this mean that these options are not yet available in the current 
> version of DFTB+ ?
> 
> Thanks in advance for your help,
> 
> Magali
> 
> -- 
> Dr. Magali BENOIT
> CEMES - UPR 8011 - Groupe MC2
> 29 rue Jeanne Marvig - 31055 Toulouse (France)
> Tel: +33 (0)5 62 25 79 70 - Fax: +33 (0)5 62 25 79 99
> Email: mbenoit at cemes.fr
> 

-- 
     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
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