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Dear All,

I am new to Abinit. I am trying to calculate the response function calculation1 for CuCl2 system. I modified the tutorial input file trf1_5.in based on my system. But i encountered with some problem like this:

Initialisation of the first-order wave-functions :
ireadwf= 0
wfconv : 20 bands set=0 with npw= 23, for ikpt= 1
wfconv : 20 bands set=0 with npw= 18, for ikpt= 2
wfconv : 20 bands set=0 with npw= 21, for ikpt= 3
wfconv : 20 bands set=0 with npw= 24, for ikpt= 4
wfconv : 20 bands set=0 with npw= 19, for ikpt= 5
wfconv : 20 bands set=0 with npw= 20, for ikpt= 6
wfconv : 20 bands set=0 with npw= 22, for ikpt= 7
wfconv : 20 bands set=0 with npw= 21, for ikpt= 8
wfconv : 20 bands set=0 with npw= 19, for ikpt= 9
wfconv : 20 bands set=0 with npw= 18, for ikpt= 10
wfconv : 20 bands set=0 with npw= 20, for ikpt= 11
wfconv : 20 bands set=0 with npw= 18, for ikpt= 12
wfconv : 20 bands set=0 with npw= 24, for ikpt= 13
wfconv : 20 bands set=0 with npw= 19, for ikpt= 14
wfconv : 20 bands set=0 with npw= 19, for ikpt= 15
wfconv : 20 bands set=0 with npw= 23, for ikpt= 16
wfconv : 20 bands set=0 with npw= 22, for ikpt= 17
wfconv : 20 bands set=0 with npw= 20, for ikpt= 18
wfconv : 20 bands set=0 with npw= 22, for ikpt= 19
wfconv : 20 bands set=0 with npw= 24, for ikpt= 20
wfconv : 20 bands set=0 with npw= 20, for ikpt= 21
At line 158 of file hdr_skip.F90 (unit = 15, file = 'CuCl2-RF1o_DS2_1WF12')
Fortran runtime error: End of file
wfconv : 20 bands set=0 with npw= 20, for ikpt= 22
wfconv : 20 bands set=0 with npw= 23, for ikpt= 23
wfconv : 20 bands set=0 with npw= 22, for ikpt= 24
wfconv : 20 bands set=0 with npw= 20, for ikpt= 25
wfconv : 20 bands set=0 with npw= 21, for ikpt= 26
wfconv : 20 bands set=0 with npw= 20, for ikpt= 27
wfconv : 20 bands set=0 with npw= 20, for ikpt= 28
wfconv : 20 bands set=0 with npw= 24, for ikpt= 29
wfconv : 20 bands set=0 with npw= 20, for ikpt= 30
wfconv : 20 bands set=0 with npw= 20, for ikpt= 31
wfconv : 20 bands set=0 with npw= 22, for ikpt= 32

loper3 about to open unit 12 for file=CuCl2-RF1_1WF2
-loper3 : read the ddk wavefunctions from file: CuCl2-RF1o_DS2_1WF12

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 12
ecut(hartree)= 1.000 => boxcut(ratio)= 2.09221
scfcv3, nstep= 20

My Input file :
nbdbuf 2
ndtset 3
mkmem 0
#Ground state calculation
kptopt1 1
tolvrs1 1.0d-12
iscf1 5
#Response Function calculation : d/dk
rfelfd2 2
rfdir2 1 0 0
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-14

#Response Function calculation : electric field perturbation and phonons
rfphon3 1
rfatpol3 1 3
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0 # This is a calculation at the Gamma point
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-8
iscf3 5
#######################################################################
#Common input variables

#Definition of the unit cell
acell 6.8973 3.2961 6.8160 angstrom
angdeg 90 122.239 90

#Definition of the atom types
ntypat 2
znucl 29 17
#Definition of the atoms
natom 3
typat 1 2
brvltt -1
natrd 2
xred 0.0 0.0 0.0
0.0065 0.5 0.2365
nband 20
#Exchange-correlation functional
ixc 11
#Definition of the planewave basis set
ecut 1.0
#Definition of the k-point grid
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
nstep 20
diemac 9.0

Please anyone can give me the solution for this problem.

Thanks a lot.

C.Kanagaraj
Research Scholar
NIT-Trichy
India