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Dear all,

I want to calculate the Raman  Susceptibilities of a monoclinic system. 

I follow the tutorial example (tnlo) to make my input file. The dataset 1~4 
is OK. But the dataset5 have error.

"info1 = 4

getshell : BUG -
There is a problem with the finite difference expression of the ddk
Action : contact ABINIT group."


WANG Yuanxu
Below is my input file:

# Set 1 : initial self-consistency

kptopt1 1
tolvrs1 1.0d-15
prtden1 1

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-15
nbdbuf 0

#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-15
kptopt3 2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 12
tolvrs4 1.0d-12
rfelfd4 3
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
kptopt5 2
optdriver5 5

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-15
nbdbuf 0

#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-15
kptopt3 2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 12
tolvrs4 1.0d-12
rfelfd4 3
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 12
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1


#comon input data
iscf 5
# occopt 3
nband 38
diemix 0.3
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 6 6 6
ecutsm 0.5
ntypat 2
nstep 500
znucl 77 7
natom 12
typat 1 1 1 1 2 2 2 2 2 2 2 2
ecut 55.0
diemac 2.0
acell 9.0958095065E+00 9.1969964974E+00 9.1686942772E+00 Bohr
angdeg 90.00000000 108.25458487 90.00000000 degrees
xred
0.266116449348 -0.000193496991 0.278753854069
0.733883550652 0.499806503009 0.221246145931
0.733883550652 1.000193496969 0.721246145931
0.266116449348 0.500193496969 0.778753854069
0.176370441747 0.586262754461 0.340066805578
0.313598715760 0.403307763343 0.201269557436
0.823629558253 0.086262754461 0.159933194422
0.686401284240 0.903307763343 0.298730442564
0.823629558253 0.413737245517 0.659933194422
0.686401284240 0.596692236635 0.798730442564
0.176370441747 0.913737245517 0.840066805578
0.313598715760 0.096692236635 0.701269557436