ndtset     13


# Dataset 1: make ground state wavefunctions and density

iscf       3
kptopt1    3
tolwfr1    1.0d-22
prtden1    1
nline1     8

## qpoint: Gamma

# Dataset 2: construct the wavefuntions at k+q

iscf2     -3
tolwfr2   1.0d-22
getden2   1
kptopt2   3
nqpt2     1
qpt2      0.0  0.0  0.0

# Dataset 3,4,5: perturbation at q=Gamma along reduced direction 1,2,3
rfatpol3  1  2
rfdir3    1  0  0
rfphon3   1
tolvrs3   1.0e-10
getwfk3   1
getwfq3   2
kptopt3   3
nqpt3     1
qpt3      0.0  0.0  0.0
getddk3   2

rfatpol4  1  2
rfdir4    0  1  0
rfphon4   1
tolvrs4   1.0e-10
getwfk4   1
getwfq4   2
kptopt4   3
nqpt4     1
qpt4      0.0  0.0  0.0
getddk4   2


rfatpol5  1  2
rfdir5    0  0  1
rfphon5   1
tolvrs5   1.0e-10
getwfk5   1
getwfq5   2
kptopt5   3
nqpt5     1
qpt5      0.0  0.0  0.0
getddk5   2


##  qpoint 1/2 0 0

#  DATASET 6: construct the wavefunctions at k+q

iscf6    -3
tolwfr6  1.0d-22
getden6  1
kptopt6  3
nqpt6    1
qpt6     0.50 0.00 0.00

#  DATASET 7,8,9: perturbation along reduced direction 1,2,3

rfatpol7  1 2
rfdir7    1 0 0
rfphon7   1
tolvrs7   1.0e-10
getwfk7   1
getwfq7   6
kptopt7   3
nqpt7     1
qpt7      0.50 0.0 0.0

rfatpol8  1 2
rfdir8    0 1 0
rfphon8   1
tolvrs8   1.0e-10
getwfk8   1
getwfq8   6
kptopt8   3
nqpt8     1
qpt8      0.50 0.0 0.0

rfatpol9  1 2
rfdir9    0 0 1
rfphon9   1
tolvrs9   1.0e-10
getwfk9   1
getwfq9   6
kptopt9   3
nqpt9     1
qpt9      0.50 0.0 0.0


#  qpoint  1/2 1/2 0

#  DATASET 10: construct the wavefunctions at k+q

iscf10   -3
tolwfr10 1.0d-22
getden10 1
kptopt10 3
nqpt10   1
qpt10    0.5 0.5 0.0

#  DATASET 11,12,13: perturbation along reduced direction 1,2,3

rfatpol11  1 2
rfdir11    1 0 0
rfphon11   1
tolvrs11   1.0e-10
getwfk11   1
getwfq11   10
kptopt11   3
nqpt11     1
qpt11      0.5 0.5 0.0

rfatpol12  1 2
rfdir12    0 1 0
rfphon12   1
tolvrs12   1.0e-10
getwfk12   1
getwfq12   10
kptopt12   3
nqpt12     1
qpt12      0.5 0.5 0.0

rfatpol13  1 2
rfdir13    0 0 1
rfphon13   1
tolvrs13   1.0e-10
getwfk13   1
getwfq13   10
kptopt13   3
nqpt13     1
qpt13      0.5 0.5 0.0


## Common data

ngkpt     4  4  4
nshiftk   1
shiftk    0.0  0.0  0.0

ecut      6.0
# ixc     3


nband     4  # 10

acell     3*10.61
rprim     0.0 0.5 0.5  
          0.5 0.0 0.5  
          0.5 0.5 0.0

natom     2 
typat     1 2  
xred      3*0.00d0 
          3*0.25d0

ntypat    2
znucl     13 33


diemac    10.0

nstep     800