The input files used are
- file name:graphene.rx.in
&CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = '/root/tmp' , pseudo_dir = '/home/raman/espresso-4.0.4/pseudo' , etot_conv_thr = 1.0e-7 , forc_conv_thr = 1.0e-7 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 4, celldm(1) = 4.608737, celldm(3) = 4.536666, nat = 2, ntyp = 1, ecutwfc = 60.D0 , nosym = .false. , nbnd = 4, nelec = 8, tot_charge = 0.000000, occupations = 'fixed' , / &ELECTRONS conv_thr = 1.D-8 , mixing_beta = 0.3D0 , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / &CELL cell_dynamics = 'bfgs' , press_conv_thr = 0.2 , / ATOMIC_SPECIES C 12.00000 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000000000 0.000000000 0.000000000 1 1 1 C 0.333330000 -0.333330000 0.000000000 1 1 1 K_POINTS automatic 22 22 1 0 0 0 - file name:graphene.scf.in
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/root/tmp' ,
pseudo_dir = '/home/raman/espresso-4.0.4/pseudo' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.608737,
celldm(3) = 4.536666,
nat = 2,
ntyp = 1,
ecutwfc = 60.D0 ,
/
&ELECTRONS
conv_thr = 1.D-8 ,
mixing_beta = 0.3D0 ,
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000 0.000000000 1 1 1
C 0.333330000 -0.333330000 0.000000000 1 1 1
K_POINTS automatic
22 22 1 0 0 0
- file name:graphene.band.in
&CONTROL
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
outdir = '/root/tmp' ,
pseudo_dir = '/home/raman/espresso-4.0.4/pseudo' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.608737,
celldm(3) = 4.536666,
nat = 2,
ntyp = 1,
ecutwfc = 60.D0 ,
nbnd = 12,
/
&ELECTRONS
/
ATOMIC_SPECIES
C 12.00000 C.pz-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000 0.000000000 1 1 1
C 0.333333333 -0.333333333 0.000000000 1 1 1
K_POINTS crystal
101
0.000000000 0.000000000 0.000000000 0.100000000
0.010000000 0.010000000 0.000000000 0.100000000
0.020000000 0.020000000 0.000000000 0.100000000
0.030000000 0.030000000 0.000000000 0.100000000
0.040000000 0.040000000 0.000000000 0.100000000
0.050000000 0.050000000 0.000000000 0.100000000
0.060000000 0.060000000 0.000000000 0.100000000
0.070000000 0.070000000 0.000000000 0.100000000
0.080000000 0.080000000 0.000000000 0.100000000
0.090000000 0.090000000 0.000000000 0.100000000
0.100000000 0.100000000 0.000000000 0.100000000
0.110000000 0.110000000 0.000000000 0.100000000
0.120000000 0.120000000 0.000000000 0.100000000
0.130000000 0.130000000 0.000000000 0.100000000
0.140000000 0.140000000 0.000000000 0.100000000
0.150000000 0.150000000 0.000000000 0.100000000
0.160000000 0.160000000 0.000000000 0.100000000
0.170000000 0.170000000 0.000000000 0.100000000
0.180000000 0.180000000 0.000000000 0.100000000
0.190000000 0.190000000 0.000000000 0.100000000
0.200000000 0.200000000 0.000000000 0.100000000
0.210000000 0.210000000 0.000000000 0.100000000
0.220000000 0.220000000 0.000000000 0.100000000
0.230000000 0.230000000 0.000000000 0.100000000
0.240000000 0.240000000 0.000000000 0.100000000
0.250000000 0.250000000 0.000000000 0.100000000
0.260000000 0.260000000 0.000000000 0.100000000
0.270000000 0.270000000 0.000000000 0.100000000
0.280000000 0.280000000 0.000000000 0.100000000
0.290000000 0.290000000 0.000000000 0.100000000
0.300000000 0.300000000 0.000000000 0.100000000
0.310000000 0.310000000 0.000000000 0.100000000
0.320000000 0.320000000 0.000000000 0.100000000
0.330000000 0.330000000 0.000000000 0.100000000
0.340000000 0.340000000 0.000000000 0.100000000
0.350000000 0.350000000 0.000000000 0.100000000
0.360000000 0.360000000 0.000000000 0.100000000
0.370000000 0.370000000 0.000000000 0.100000000
0.380000000 0.380000000 0.000000000 0.100000000
0.390000000 0.390000000 0.000000000 0.100000000
0.400000000 0.400000000 0.000000000 0.100000000
0.410000000 0.410000000 0.000000000 0.100000000
0.420000000 0.420000000 0.000000000 0.100000000
0.430000000 0.430000000 0.000000000 0.100000000
0.440000000 0.440000000 0.000000000 0.100000000
0.450000000 0.450000000 0.000000000 0.100000000
0.460000000 0.460000000 0.000000000 0.100000000
0.470000000 0.470000000 0.000000000 0.100000000
0.480000000 0.480000000 0.000000000 0.100000000
0.490000000 0.490000000 0.000000000 0.100000000
0.500000000 0.500000000 0.000000000 0.100000000
0.500000000 0.500000000 0.000000000 0.100000000
0.490000000 0.000000000 0.000000000 0.100000000
0.480000000 0.000000000 0.000000000 0.100000000
0.470000000 0.000000000 0.000000000 0.100000000
0.460000000 0.000000000 0.000000000 0.100000000
0.450000000 0.000000000 0.000000000 0.100000000
0.440000000 0.000000000 0.000000000 0.100000000
0.430000000 0.000000000 0.000000000 0.100000000
0.420000000 0.000000000 0.000000000 0.100000000
0.410000000 0.000000000 0.000000000 0.100000000
0.400000000 0.000000000 0.000000000 0.100000000
0.390000000 0.000000000 0.000000000 0.100000000
0.380000000 0.000000000 0.000000000 0.100000000
0.370000000 0.000000000 0.000000000 0.100000000
0.360000000 0.000000000 0.000000000 0.100000000
0.350000000 0.000000000 0.000000000 0.100000000
0.340000000 0.000000000 0.000000000 0.100000000
0.330000000 0.000000000 0.000000000 0.100000000
0.320000000 0.000000000 0.000000000 0.100000000
0.310000000 0.000000000 0.000000000 0.100000000
0.300000000 0.000000000 0.000000000 0.100000000
0.290000000 0.000000000 0.000000000 0.100000000
0.280000000 0.000000000 0.000000000 0.100000000
0.270000000 0.000000000 0.000000000 0.100000000
0.260000000 0.000000000 0.000000000 0.100000000
0.250000000 0.000000000 0.000000000 0.100000000
0.240000000 0.000000000 0.000000000 0.100000000
0.230000000 0.000000000 0.000000000 0.100000000
0.220000000 0.000000000 0.000000000 0.100000000
0.210000000 0.000000000 0.000000000 0.100000000
0.200000000 0.000000000 0.000000000 0.100000000
0.190000000 0.000000000 0.000000000 0.100000000
0.180000000 0.000000000 0.000000000 0.100000000
0.170000000 0.000000000 0.000000000 0.100000000
0.160000000 0.000000000 0.000000000 0.100000000
0.150000000 0.000000000 0.000000000 0.100000000
0.140000000 0.000000000 0.000000000 0.100000000
0.130000000 0.000000000 0.000000000 0.100000000
0.120000000 0.000000000 0.000000000 0.100000000
0.110000000 0.000000000 0.000000000 0.100000000
0.100000000 0.000000000 0.000000000 0.100000000
0.090000000 0.000000000 0.000000000 0.100000000
0.080000000 0.000000000 0.000000000 0.100000000
0.070000000 0.000000000 0.000000000 0.100000000
0.060000000 0.000000000 0.000000000 0.100000000
0.050000000 0.000000000 0.000000000 0.100000000
0.040000000 0.000000000 0.000000000 0.100000000
0.030000000 0.000000000 0.000000000 0.100000000
0.020000000 0.000000000 0.000000000 0.100000000
0.010000000 0.000000000 0.000000000 0.100000000
- file name:graphene.bands.in
&inputpp
outdir = '/root/tmp/'
filband = 'graphenebands.dat'
/
Rest of his blog
SCF procedure insert image