
begin pw_jobs
pw_job scf
end pw_jobs

begin latticevecs
coord 34.641020000000 20.000000000000  0.000000000000
coord  0.000000000000 40.000000000000  0.000000000000
coord  0.000000000000  0.000000000000  7.968461978655
end latticevecs

coordinates_absolute
begin coordinates
newtype C
coord  5.957569906238  0.000000000000 -1.335728697248
coord  5.957327874780  0.000000000000 -3.983193078635
coord  5.503928554168  2.279953224810  2.648500701905
coord  5.504066637971  2.279977103929  0.001041617420
coord  4.212728580486  4.212966829595 -1.335759667827
coord  4.212557028003  4.212742421456 -3.983166140896
coord  2.279861494705  5.504360278169  2.648472771986
coord  2.279923269259  5.504441069342  0.001064009257
coord  0.000000000000  5.958037088841 -1.335768576033
coord  0.000000000000  5.957730573456 -3.983167845745
coord -2.279861494705  5.504360278169  2.648472771986
coord -2.279923269259  5.504441069342  0.001064009257
coord -4.212728580486  4.212966829595 -1.335759667827
coord -4.212557028003  4.212742421456 -3.983166140896
coord -5.503928554168  2.279953224810  2.648500701905
coord -5.504066637971  2.279977103929  0.001041617420
coord -5.957569906238  0.000000000000 -1.335728697248
coord -5.957327874780  0.000000000000 -3.983193078635
coord -5.503928554168 -2.279953224810  2.648500701905
coord -5.504066637971 -2.279977103929  0.001041617420
coord -4.212728580486 -4.212966829595 -1.335759667827
coord -4.212557028003 -4.212742421456 -3.983166140896
coord -2.279861494705 -5.504360278169  2.648472771986
coord -2.279923269259 -5.504441069342  0.001064009257
coord  0.000000000000 -5.958037088841 -1.335768576033
coord  0.000000000000 -5.957730573456 -3.983167845745
coord  2.279861494705 -5.504360278169  2.648472771986
coord  2.279923269259 -5.504441069342  0.001064009257
coord  4.212728580486 -4.212966829595 -1.335759667827
coord  4.212557028003 -4.212742421456 -3.983166140896
coord  5.503928554168 -2.279953224810  2.648500701905
coord  5.504066637971 -2.279977103929  0.001041617420
end coordinates
  
pp_format 3
begin pseudopotential
pp_data 3 2.0 2.0 0.0 0.0
end pseudopotential

exchange_correlation ceperley_alder
number_of_spins 1
diagonalization_method Grassmann
energy_cutoff 30.0
submatrix_energy_cutoff 3.0
accuracy_diag 1.0e-10
diagsafety 2.0
number_kpoints 0
k_grid  1 1 8
k_grid_shift 0.0 0.0 0.5
number_bands 64
number_bands_fft 1
eigspacefrac 1.0
occupy_levels normal
smearing_energy 0.001

optimize insulator
max_iter_diag 100
max_iter_scfloop 1
screening_type previous

#mix_method pulay_kerker
#energy_convergence_criterion 1.0e-10
#max_iter_scfloop 50
#screening_type previous

