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[Roman Groger <groger@seas.upenn.edu>]

Dear all.

I computed the equilibrium lattice parameter of Ta using the LDA and 
obtained 3.3309 A which is within 1% from the experimental value of 
3.3058 A. I carried out the convergence study with respect to ecut and 
ngkpt (ecut=20 Ha, ngkpt=10*3). Now, I want to calculate the density of 
states in Ta for which I used the attached input file. The output given 
in *_DOS file gives me (am I right ?) the total density of states, 
whereas I would like to see the DOS of 4d states only. Is there a way to 
decompose the total DOS to obtain densitities of individual states ?

Thank you very much.

Roman

                     ,,,
                    (o o)
-----------------ooO-(_)-Ooo--------------------
Roman Groger
Department of Materials Science and Engineering
University of Pennsylvania
3231 Walnut Street
Philadelphia, PA 19104
phone:   215-898-9171
fax:     215-573-2128
e-mail:  groger@seas.upenn.edu
web:     www.lrsm.upenn.edu/~vitek


#-----------------------------------------------------------------------------------------
# BCC TANTALUM - LDA
#
# Calculation of the density of states in the LDA approximation.
# Convergence study has been carried out by using ta-latpar.in - here we use:
#   acell = 3*3.3309 A 
#   ecut = 20 Ha 
#   ngpt = 10*3
#-----------------------------------------------------------------------------------------

# Print density of states
prtdos 1

# Definition of occupation numbers
occopt 4                   # Smearing of the DOS to achieve the convergence
tsmear 0.3 eV              # Fictitious thermal broadening of the DOS at the 
Fermi level

# Definition of the unit cell
acell 3*3.3309 angstrom    # Equilibrium lattice parameter is 3.3309 A
rprim -0.5  0.5  0.5       # Primitive translation vectors for bcc (to be 
scaled by acell)
       0.5 -0.5  0.5 
       0.5  0.5 -0.5

# Definition of the atom types
ntypat 1                   # There is only one type of atom
znucl 73                   # The atom is Tantalum
                         
# Definition of the atoms
natom 1                    # Only one atom per molecule (not an alloy)
typat 1                    # This atom is of type 1, that is, Tantalum
xred                       # Reduced coordinate of atom 1 (the crystal is 
generated by
   0.0  0.0  0.0           # copying this atom using the primitive 
translation vectors)   

# Definition of the planewave basis set
ecut 20                    # Maximal kinetic energy cut-off, in Hartree 
(convergence
                           # parameter - determine from the output file)

# Exchange-correlation functional
ixc 1                      # LDA Teter Pade parametrization

# Definition of the k-point grid
kptopt 1                   # Option for the automatic generation of k points, 
taking
                           # into account the symmetry
ngkpt 10*3                 # This is a 10x10x10 bcc grid, based on the 
primitive vectors
                           # of the reciprocal space (convergence parameter)
nshiftk 2                  # Number of shifts in the k-space
shiftk  0.25  0.25  0.25   # For a bcc real space lattice, the usual 
Monkhorst-Pack
       -0.25 -0.25 -0.25   # sampling will be generated for these shifts 
(ref. shiftk)

# Definition of the SCF procedure
nstep 20                   # Maximal number of SCF cycles
toldfe 1.0d-6              # Will stop when, twice in a row, the difference 
                           # between two consecutive evaluations of total 
energy 
                           # differ by less than toldfe (in Hartree)