How to do Total DOS calculation of Silicon

 To download and install the Abinit code click on the following link:

 How to download and install Abinit code

 

 To do the band calculation we need 2 input files and  a pseudopotential

algerien1970@linux-ml0a:~/abinitio/abinit-tutorials/Si_band> ls
Si_bands.files  Si_bands.in si_h.cpi

 

 Si_dos.files

Si_dos.in
Si_dos.out
Si_i  
Si_o
Si_t 
si_h.cpi 

 

 Si_dos.in

# Crystalline silicon 
#
# Density of states while DEN calculation

ndtset 2 
jdtset 1 2

# DEN CALCULATION + DOS 
ecut 14.0         # Maximal kinetic energy cut-off, in Hartree
toldfe 10d-6
prtdos  2         # print dos and its projection
nstep 10          # Maximal number of SCF cycles
diemac 12.0       # Although this is not mandatory, it is worth to
nband  8

# EXCHANGE POTENTIALS 
ixc  2           # XC potential Perdew-Zunger


#Definition of k grid
kptopt 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
ngkpt  2 2 2       #To prtdosm is better do not use shiftk grid
nshiftk 4 
shiftk 0.5 0.5 0.5
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5


#Definition of the unit cell
acell 3*10.18         # This is equivalent to   10.216 10.216 10.216 
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5   
       0.5  0.5  0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.
                         

#Definition of the atoms
natom 2           # There are two atoms
typat 1 1         # They both are of type 1, that is, Silicon.
xred              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.

#No print
prtden 1
prtwf  0
prteig 0

 

Pseudopotential

/Copper_SCF> curl -O http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard/Cu.psp8.gz

 

SCF + DOS calculations

/Si_dos> abinit < Si_dos.files |tee Si_dos.log

 

Plotting

/Si_dos> xmgrace Si_o_DS1_DOS