[DFTB-Plus-User] Lattice optimization
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Wed Feb 16 14:51:29 CET 2011
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
The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263
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