# retinoic acid molecule:

ndtset 1      #Number of DaTaSETs

# The relaxation of the slab
# optcell 1   => remove # if you want to optimise cell
ionmov  0
#iscf 7           #

iprcel 45

#Definition of the k-point grid
kptopt 0
kpt 0.0 0.0 0.0

#getwfk -1         # This is to speed up the calculation, by restarting
                  # from previous wavefunctions, transferred from the old
                  # to the new k-points.

#Definition of the slab unit cell
acell  15.0  15.0  15.0 angstrom 

angdeg 90.0 90.0 90.0    

chkprim  0        #CHecK whether the cell is PRIMitive


natom  11         #


prtden 1

#Definition of the atom types
ntypat 3          # There are two types of atom
znucl  6 1 8      # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. 
                  

#Definition of the atoms
typat 1 3 3 2 1 2 2 1 2 2 2 
xangst  4.012373781   3.528458355  18.257677012
        2.961406672   3.654182284  17.667516636
        5.201813719   3.548275486  17.625893274
        5.011034971   3.694277774  16.668756828
        4.165792996   3.352709434  19.725768779
        4.926448739   2.570601347  19.902103802
        4.628029561   4.283250936  20.110641693
        2.860538973   3.063511655  20.407685873
        2.980830432   3.031792793  21.501580929
        2.447329905   2.096200988  20.079146255
        2.112193744   3.831783947  20.155264158

#Definition of the planewave basis set
ecut  35.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 500           # Maximal number of SCF cycles
toldfe 1.0d-6      # TOLerance on the DiFference of Forces