[DFTB-Plus-User] Lattice optimization

Magali Benoit magali.benoit at cemes.fr
Wed Feb 16 13:54:12 CET 2011





Dear DFTB+ users,

I downloaded the latest available version of DFTB+ and compiled it
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
Does this mean that these options are not yet available in the current
version of DFTB+ ?

Thanks in advance for your help,


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

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