The ABINIT Users Mailing List ( CLOSED )

[<rndgiro@ig.com.br>]

I'm using the BigDFT abinit and noticed that the convergence in the geometry
optimization is very slow compared with plane waves norm-conserv. Any tips to
improve?

Below the input used:

# h2o
#
# initial test using wavelets
######################################################################################
#Definition of the k-point grids
kptopt 1            # Option for the automatic generation of k points, taking
                          # into account the symmetry
nshiftk 1
shiftk  0.0 0.0 0.0
ngkpt   1 1 1

#Definition of the unit cell
acell 10 10 10  angstrom
rprim  1.0  0.0  0.0
       0.0  1.0  0.0
       0.0  0.0  1.0

#Optimization of atom positions - with wavelets it is impossible to optimize
the lattice parameters
ionmov  2
ntime  60
tolmxf 1.0d-4

#Definition of parameters for use wavelets
usewvl 1          # use wavelets
icoulomb 1        
wvl_hgrid 0.5d0   
nsym 1          
optstress 0
ecut 10

#Definition of the SCF procedure
nstep 150        
nband 4           
toldfe 5.0d-5     
iscf 2           

#Output units
enunit 1          # Energies in eV

#Definition of the atom types
ntypat 2         
znucl  1 8       

#Definition of the atoms
natom 3          
typat 2*1 2     
xangst           
0.0  1.2  0.0  # H
1.2  0.0  0.0  # H
0.0  0.0  0.0  # O