I just use abinit to calculate graphene's electron-phonon interaction. The detail data of GS+RF is:
ndtset 26
# DATASET 1:make GS_SCF wavefunctions and density
kptopt1 1
prtwf1 1
prtden1 1
tolvrs1 1.0d-20
getwfk1 0
rfphon1 0
nqpt1 0
# DATASET 2-26:make a RF calculation and get gkk and ddb
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 1.11111111E-01 0.00000000E+00 0.00000000E+00
qpt4 2.22222222E-01 0.00000000E+00 0.00000000E+00
qpt5 3.33333333E-01 0.00000000E+00 0.00000000E+00
qpt6 4.44444444E-01 0.00000000E+00 0.00000000E+00
qpt7 0.00000000E+00 1.11111111E-01 0.00000000E+00
qpt8 1.11111111E-01 1.11111111E-01 0.00000000E+00
qpt9 2.22222222E-01 1.11111111E-01 0.00000000E+00
qpt10 3.33333333E-01 1.11111111E-01 0.00000000E+00
qpt11 4.44444444E-01 1.11111111E-01 0.00000000E+00
qpt12 -4.44444444E-01 1.11111111E-01 0.00000000E+00
qpt13 -3.33333333E-01 1.11111111E-01 0.00000000E+00
qpt14 -2.22222222E-01 1.11111111E-01 0.00000000E+00
qpt15 0.00000000E+00 2.22222222E-01 0.00000000E+00
qpt16 1.11111111E-01 2.22222222E-01 0.00000000E+00
qpt17 2.22222222E-01 2.22222222E-01 0.00000000E+00
qpt18 3.33333333E-01 2.22222222E-01 0.00000000E+00
qpt19 4.44444444E-01 2.22222222E-01 0.00000000E+00
qpt20 -4.44444444E-01 2.22222222E-01 0.00000000E+00
qpt21 0.00000000E+00 3.33333333E-01 0.00000000E+00
qpt22 1.11111111E-01 3.33333333E-01 0.00000000E+00
qpt23 2.22222222E-01 3.33333333E-01 0.00000000E+00
qpt24 3.33333333E-01 3.33333333E-01 0.00000000E+00
qpt25 0.00000000E+00 4.44444444E-01 0.00000000E+00
qpt26 1.11111111E-01 4.44444444E-01 0.00000000E+00
#Common input variables
nqpt 1
kptopt 3
rfphon 1
rfatpol 1 2
rfdir 1 1 1
getwfk 1
prepgkk 1
prtgkk 1
prtwf 1
tolvrs 1.0d-16
iscf 7
ngkpt 72 72 1
nshiftk 1
shiftk 0.0 0.0 0.5
#Definition of the unit cell
acell 4.6508814631E+00 4.6508119417E+00 1.4008039086E+01
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000747411E-01 8.6602108856E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
#Definition of the atom types
ntypat 1
znucl 6
#Definition of the atoms
natom 2 # There are two atoms
typat 1 1
xred 6.6666765924E-01 3.3333531848E-01 2.6727647101E-51
3.3333234076E-01 6.6666468152E-01 -2.6727647101E-51
#Gives the number of band, explicitely (do not take the default)
nband 16
occopt 3
#Exchange-correlation functional
ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure (dummy)
nstep 500
diemac 12.0
The anaddb.in is :
elphflag 1
nqpath 4
qpath
0.0 0.0 0.0 # gamma
0.5 0.0 0.0 # M
1/3 1/3 0.0 # K
0.0 0.0 0.0 # gamma
ngqpt 9 9 1
asr 2
dipdip 1
# bravais lattice necessary
brav 1
# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0
#
ifcflag 1
ifcana 1
# ifc for all atoms?
natifc 2
atifc 1 2
ifcout 3
# print dielectric matrix with freq dependence
dieflag 0
# print out eigenvectors and symmetrize dyn matrix
eivec 1
#Wavevector list number 1 (Reduced coordinates and normalization factor)
#nph1l 1
#qph1l
# 0.00000000E+00 0.00000000E+00 0.00000000E+00 1
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 0
#enunit 1
ep_prt_yambo 1
prtdos 1
ng2qpt 48 48 1
elphsmear 0.01
I just use the _ep_BST file to paint the phonon structure of graphene. The picture is:
However, the curve is good except LO phonon during M-K. And the calculated frequency of LO and TO modes at Gamma (1519 cm^-1) is smaller than the previous value of 1595 cm^-1.
I'dont know why . I just use k-mesh of 72 72 1 and q-mesh of 9 9 1.Can you help me ?
Best wishs!
xijinyang