# 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  20 

#Definition of the unit cell
acell   15.0   35.0    4.325271  Angstr           
angdeg  90.00  90.00  90.00

#Definition of the atom types
ntypat 2          
znucl  6 1           

#Definition of the atoms
natom 38 
typat 2*2 34*1 2*2         

xangst
   -0.00000122  -10.86695636    0.21774708   # 2  H          1
    0.00000868  -10.86756846    2.64143434   # 2  H          2
    0.00000223   -9.90106755    0.73929255   # 1  C          3
    0.00000384   -9.90129953    2.12083831   # 1  C          4
    0.00000317   -8.68730588   -0.00210033   # 1  C          5
    0.00000267   -8.68744675    2.86256963   # 1  C          6
    0.00000348   -7.44775742    0.71145271   # 1  C          7
    0.00000348   -7.44776500    2.14943964   # 1  C          8
    0.00000767   -6.20206850   -0.00872689   # 1  C          9
    0.00000723   -6.20177564    2.86914584   # 1  C         10
    0.00000415   -4.96235694    0.71112253   # 1  C         11
    0.00000344   -4.96218806    2.14864650   # 1  C         12
    0.00000563   -3.72305977   -0.00664405   # 1  C         13
    0.00000284   -3.72279768    2.86619800   # 1  C         14
    0.00000636   -2.48117052    0.71276016   # 1  C         15
    0.00000332   -2.48086457    2.14696091   # 1  C         16
    0.00000886   -1.24041226   -0.00685331   # 1  C         17
    0.00000678   -1.24023346    2.86665149   # 1  C         18
    0.00001163    0.00000199    0.71184634   # 1  C         19
    0.00001161    0.00000261    2.14775437   # 1  C         20
    0.00000984    1.24041560   -0.00685394   # 1  C         21
    0.00000887    1.24023884    2.86665276   # 1  C         22
    0.00000568    2.48117084    0.71275967   # 1  C         23
    0.00000330    2.48086692    2.14696012   # 1  C         24
   -0.00000085    3.72305838   -0.00664627   # 1  C         25
   -0.00000244    3.72280003    2.86619669   # 1  C         26
   -0.00000536    4.96235608    0.71112059   # 1  C         27
   -0.00000355    4.96219245    2.14864486   # 1  C         28
   -0.00000158    6.20206838   -0.00872691   # 1  C         29
   -0.00000057    6.20178453    2.86914402   # 1  C         30
    0.00000252    7.44775859    0.71145391   # 1  C         31
    0.00000702    7.44777363    2.14944170   # 1  C         32
    0.00000741    8.68745485    2.86257101   # 1  C         33
    0.00000672    8.68730395   -0.00210196   # 1  C         34
    0.00000463    9.90106610    0.73929188   # 1  C         35
    0.00000331    9.90129697    2.12083361   # 1  C         36
    0.00000105   10.86695463    0.21775199   # 2  H         37
   -0.00000542   10.86756087    2.64143578   # 2  H         38


#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     

