[DFTB-Plus-User] Lattice optimization

[Magali Benoit]

Le 16/02/2011 14:51, Ben Hourahine a écrit :
> Hello Magali,
>
> the dftb+1.1 release does support these, could you post the
>
> Driver = {}
>
> block from your dftb_in.hsd?
>
> Regards
>
> Ben
>
>    
Dear Ben,

Thank you for your answer.
You will find my dftb_in.hsp file below.

Best regards,

Magali


------------------------------------------------------------------------------

Geometry = {
TypeNames = { "Ti" }
TypesAndCoordinates [Angstrom] =  {
            1  0.0000000E+00  0.0000000E+00  0.0000000E+00
            1  0.0000000E+00   1.743598       2.444690
            1  0.0000000E+00  0.0000000E+00   4.889380
            1  0.0000000E+00   1.743598       7.334070
            1  -1.510000       2.615397      0.0000000E+00
            1  -1.510000       4.358994       2.444690
            1  -1.510000       2.615397       4.889380
            1  -1.510000       4.358994       7.334070
            1  -3.020000       5.230793      0.0000000E+00
            1  -3.020000       6.974391       2.444690
            1  -3.020000       5.230793       4.889380
            1  -3.020000       6.974391       7.334070
            1   3.020000      0.0000000E+00  0.0000000E+00
            1   3.020000       1.743598       2.444690
            1   3.020000      0.0000000E+00   4.889380
            1   3.020000       1.743598       7.334070
            1   1.510000       2.615397      0.0000000E+00
            1   1.510000       4.358994       2.444690
            1   1.510000       2.615397       4.889380
            1   1.510000       4.358994       7.334070
            1  0.0000000E+00   5.230793      0.0000000E+00
            1  0.0000000E+00   6.974391       2.444690
            1  0.0000000E+00   5.230793       4.889380
            1  0.0000000E+00   6.974391       7.334070
            1   6.040000      0.0000000E+00  0.0000000E+00
            1   6.039999       1.743598       2.444690
            1   6.040000      0.0000000E+00   4.889380
            1   6.039999       1.743598       7.334070
            1   4.530000       2.615397      0.0000000E+00
            1   4.530000       4.358994       2.444690
            1   4.530000       2.615397       4.889380
            1   4.530000       4.358994       7.334070
            1   3.020000       5.230793      0.0000000E+00
            1   3.020000       6.974391       2.444690
            1   3.020000       5.230793       4.889380
            1   3.020000       6.974391       7.334070
   }
Periodic = Yes
LatticeVectors [Angstrom] = {
    9.059999      0.0000000E+00  0.0000000E+00
   -4.530000       7.846190      0.0000000E+00
   0.0000000E+00  0.0000000E+00   9.778760
   }
}
Driver = ConjugateGradient {
   MovedAtoms = Range { 1 -1 }  # Move all atoms in the system
   MaxForceComponent = 1.0e-4      # Stop if maximal force below 1.0e-4
   MaxSteps = 100                  # Stop after maximal 100 steps
   LatticeOpt = Yes
   FixAngles = Yes
   OutputPrefix = "geom.out"       # Final geometry in geom.out.{xyz,gen}
}

Hamiltonian = DFTB {
   SCC = No
   MaxAngularMomentum = {
     Ti = "d"
   }
   Filling = MethfesselPaxton {
     Order = 1
     Temperature [Kelvin] = 500.00000000
   }
   SlaterKosterFiles = {
     Ti-Ti = "./Ti-Ti.skf"
   }
   KpointsAndWeights = SupercellFolding {
   4 0 0
   0 4 0
   0 0 4
   0.0 0.0 0.0
}

   ReadInitialCharges = No
}

Options = {
   AtomResolvedEnergies = Yes
}

ParserOptions = {
   ParserVersion = 3
}



-- 
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