# Graphene 
# Convergence with respect to ecut 

#Optimization of the lattice parameters
optcell    6
ionmov     2
ecutsm     0.5
dilatmx    1.15
strfact    200
tolmxf     5.0d-5
ntime      80

#Definition of the k-point grids
kptopt 1          
nshiftk 1
shiftk  0.0 0.0 0.0  

ngkpt  1  1  30 

#Definition of the unit cell
acell    2.8345891993E+01  6.6140414651E+01  4.6652108581E+00 Bohr
angdeg  90.00  90.00  90.00

#Definition of the atom types
ntypat 2          
znucl  6 1           

#Definition of the atoms
natom 18
typat 2 16*1 2     

xangst    2.1924687653E-06 -8.9347127982E+00  1.2253261414E+00
         -6.3335522880E-06 -7.8374663590E+00  1.2252914015E+00
         -1.2466279888E-05 -7.1553103483E+00 -9.0703680259E-03
         -2.4889138031E-05 -5.7095725410E+00 -9.0145181006E-03
         -3.0871693702E-05 -5.0013301057E+00  1.2253608862E+00
         -4.2554247256E-05 -3.5682760068E+00  1.2253671991E+00
         -4.7331677516E-05 -2.8569447694E+00 -8.9956653736E-03
         -5.1814279312E-05 -1.4267271463E+00 -8.9761860125E-03
         -5.0440741501E-05 -7.1470430595E-01  1.2253949192E+00
         -3.9645629859E-05  7.1487653105E-01  1.2253974953E+00
         -3.1339882842E-05  1.4268988477E+00 -8.9725857920E-03
         -1.2927341998E-05  2.8571142755E+00 -8.9900137798E-03
         -3.8630326290E-06  3.5684443157E+00  1.2253733133E+00
          1.1398425826E-05  5.0014956819E+00  1.2253679131E+00
          1.7259567710E-05  5.7097392667E+00 -9.0075717678E-03
          2.3882826847E-05  7.1554797931E+00 -9.0650236494E-03
          2.4511032039E-05  7.8376359584E+00  1.2252964978E+00
          2.2583175635E-05  8.9348828407E+00  1.2253293079E+00

#Definition of the planewave basis set
#usepaw    1
pawovlp   10
pawecutdg 40 

ecut  14

#Definition of the SCF procedure
nspinor 1
nspden  2
nsppol  2

spinat
 0 0 1.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 0.0
 0 0 -1.0

nstep     80
occopt     7
iscf      17
npulayit   7
ixc       11
tsmear     0.01
tolvrs     1.0d-6
diemac    10
#iprcel  45
#diemix   1.0