# Linear and nonlinear response calculation for n2o4
# Perturbations: electric fields & atomic displacements

#Definition of lattice parameters
#********************************
   acell   10.157502  9.850584  12.515303
   rprim   1.00000 0.00000  0.00000  
           0.00000 1.00000  0.00000  
           -0.622337052  0.00000  0.782749381  


#Definition of atomic positions and types
#*************************************
   natom   12
   ntypat   2
   znucl   7  8
   typat    1 1 1 1 2 2 2 2 2 2 2 2
   xred 0.2757  0.2500  0.0358
        -0.2757  0.7500  -0.0358
        0.2690  0.2500  0.5353
        -0.2690  0.7500  -0.5353
        0.4450  0.2500  0.1587
        -0.4450  0.7500  -0.1587
        0.1997  0.2500  0.8038
        -0.1997  0.7500  -0.8038
        0.1750  0.4370  0.4058
        -0.1750  -0.4370  -0.4058
        -0.1750  0.5370  -0.4058
        0.1750   0.4630  0.4058

   ixc     3

#Parameters of the SCF cycles
#****************************
   iscf     5
   nstep    200


#Plane wave basis and k-point grid
#*********************************
   ecut     80
   ecutsm   0.05
   dilatmx   1.05
   ngkpt     6  6  6
   nshiftk   4
   shiftk    0.5 0.5 0.5
             0.5 0.0 0.0
             0.0 0.5 0.0
             0.0 0.0 0.5

ndtset 5   jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden1    1
   kptopt1    1
   toldfe1    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden2    1
   kptopt2    2
     iscf2   -2
   getwfk2    1
   tolwfr2    1.0d-22
    nband2    40


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk3    2
    rfdir3    1 1 1
   rfelfd3    2
   tolwfr3    1.0d-22
    nband3    40
   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
    nband4    40
   kptopt4    2
  prepanl4    1

#DATASET5 : 3DTE calculation
#***************************
   getden5    1
  get1den5    4
   getwfk5    2
   get1wf5    4
    nband5    40
   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

  nbdbuf 0