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["Lee Geunsik" <maxgeun@postech.ac.kr>]

Dear all,

 

I have calculated IFCs of Si for 4x4x4, 6x6x6, 8x8x8 q-mesh.

Also I drawed phonon band structure.

The result is strikingly different as I increase q-mesh.

I attach the band structure file, "test.ps".

Followings are related input files for abinit, anaddb.

What's wrong with me?

 

Best regards,

Geunsik.

 

------------------ input file for abinit ------------------

ndtset 17

 

#Ground state
kptopt1   1
tolvrs1   1.0d-18
iscf1     5
prtden1   1

 

#Non-self consistent ground-state, with general q
   nqpt2  1
 getwfk2  1
 getden2  1
 kptopt2  3
 tolwfr2  1.0d-18
   iscf2  -2
#Response function with general q
 rfphon3  1
rfatpol3  1 2
  rfdir3  1 1 1
   nqpt3  1
 getwfk3  1
 getwfq3  2
 kptopt3  3
 tolvrs3  1.0d-8
   iscf3  5

 

#Non-self consistent ground-state, with general q
   nqpt4  1
 getwfk4  1
 getden4  1
 kptopt4  3
 tolwfr4  1.0d-18
   iscf4  -2
#Response function with general q
 rfphon5  1
rfatpol5  1 2
  rfdir5  1 1 1
   nqpt5  1
 getwfk5  1
 getwfq5  4
 kptopt5  3
 tolvrs5  1.0d-8
   iscf5  5
.....

.....

qpt2                0.00000000E+00  0.00000000E+00  0.00000000E+00
qpt3                0.00000000E+00  0.00000000E+00  0.00000000E+00
qpt4                2.50000000E-01  0.00000000E+00  0.00000000E+00
qpt5                2.50000000E-01  0.00000000E+00  0.00000000E+00
qpt6                5.00000000E-01  0.00000000E+00  0.00000000E+00
qpt7                5.00000000E-01  0.00000000E+00  0.00000000E+00
qpt8                2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt9                2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt10                5.00000000E-01  2.50000000E-01  0.00000000E+00
qpt11                5.00000000E-01  2.50000000E-01  0.00000000E+00
qpt12               -2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt13               -2.50000000E-01  2.50000000E-01  0.00000000E+00
qpt14                5.00000000E-01  5.00000000E-01  0.00000000E+00
qpt15                5.00000000E-01  5.00000000E-01  0.00000000E+00
qpt16               -2.50000000E-01  5.00000000E-01  2.50000000E-01
qpt17               -2.50000000E-01  5.00000000E-01  2.50000000E-01
#######################################################################
#Common input variables

 

#Definition of the unit cell
acell  3*10.166         # This is equivalent to   10.18 10.18 10.18
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.

 

nband 4

ixc 2

#Definition of the planewave basis set
ecut  10.0         # Maximal kinetic energy cut-off, in Hartree

 

#Definition of the k-point grid
ngkpt   8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5

 

#Definition of the SCF procedure
nstep 20          # Maximal number of SCF cycles
diemac 12.0

 

 

------------------ input file for anaddb ------------------

!Flags
 ifcflag   1     ! Interatomic force constant flag

 

!Effective charges
     asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically

 

 enunit   2

 

!Interatomic force constant info
  dipdip  0      ! Dipole-dipole interaction treatment
  ifcana  1      ! Analysis of the IFCs
  ifcout 20      ! Number of IFC's written in the output, per atom
  natifc  1      ! Number of atoms in the cell for which ifc's are analysed
   atifc  1      ! List of atoms

 

!Wavevector grid number 1 (coarse grid, from DDB)
  brav    2      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  ngqpt   4  4  4   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  0.0  0.0  0.0

 

!Wavevector list number 1 (Reduced coordinates and normalization factor)
  nph1l    61      ! number of phonons in list 1
  qph1l   0.0 0.0 0.0 1  ! Gamma
0.075 0.0375 0.0375 1
0.150 0.0750 0.0750 1
0.225 0.1125 0.1125 1
0.300 0.1500 0.1500 1
0.375 0.1875 0.1875 1
0.450 0.2250 0.2250 1
0.525 0.2625 0.2625 1
0.600 0.3000 0.3000 1
0.675 0.3375 0.3375 1
0.625 0.25 0.625 1       ! K
0.6000 0.2000 0.6000 1
0.5750 0.1500 0.5750 1
0.5500 0.1000 0.5500 1
0.5250 0.0500 0.5250 1
0.5 0.0 0.5 1            ! X
0.450 0.0000 0.4500 1
0.400 0.0000 0.4000 1
0.350 0.0000 0.3500 1
0.300 0.0000 0.3000 1
0.250 0.0000 0.2500 1
0.200 0.0000 0.2000 1
0.150 0.0000 0.1500 1
0.100 0.0000 0.1000 1
0.050 0.0000 0.0500 1
0.0 0.0 0.0 1            ! Gamma
0.050 0.0500 0.0500 1
0.100 0.1000 0.1000 1
0.150 0.1500 0.1500 1
0.200 0.2000 0.2000 1
0.250 0.2500 0.2500 1
0.300 0.3000 0.3000 1
0.350 0.3500 0.3500 1
0.400 0.4000 0.4000 1
0.450 0.4500 0.4500 1
0.5 0.5 0.5 1            ! L
0.500 0.4500 0.5000 1
0.500 0.4000 0.5000 1
0.500 0.3500 0.5000 1
0.500 0.3000 0.5000 1
0.500 0.2500 0.5000 1
0.500 0.2000 0.5000 1
0.500 0.1500 0.5000 1
0.500 0.1000 0.5000 1
0.500 0.0500 0.5000 1
0.5 0.0 0.5 1          ! X
0.550 0.0500 0.5000 1
0.600 0.1000 0.5000 1
0.650 0.1500 0.5000 1
0.700 0.2000 0.5000 1
0.75 0.25 0.5 1        ! W
0.725 0.2750 0.5000 1
0.700 0.3000 0.5000 1
0.675 0.3250 0.5000 1
0.650 0.3500 0.5000 1
0.625 0.3750 0.5000 1
0.600 0.4000 0.5000 1
0.575 0.4250 0.5000 1
0.550 0.4500 0.5000 1
0.525 0.4750 0.5000 1
0.5 0.5 0.5 1          ! L

Attachment: test.ps
Description: PostScript document