关注：

1） 从报错当中寻找wannier函数成功处理能带结构的信息

1. 如果wannier90.win中注释掉exclude，则num_bands的设置(num_bands=30)将被程序忽略，直接采用NBANDS的指定数量(NBANDS=48)

num_wann=24

num_bands=30

# for GW uncomment
#exclude_bands 31-48

Begin Projections
Sc:l=0;l=1;l=2
H: l=0
End Projections

dis_froz_max=9
dis_num_iter=1000
guiding_centres=true

begin unit_cell_cart

运行wannier90.x wannier90

产生.chk与.wout文件，下面的三个文件由早前的VASP计算产生

du -sh wannier90.*
14M     wannier90.amn
540K    wannier90.eig
160M    wannier90.mmn

1.  qsub提交时等号后面不能留有空

#PBS -N vasp
#PBS -l nodes=1:ppn=16
#PBS -l walltime=7200:00:00

2.  cat  wannier.win

num_wann =    8

num_bands=    8

# Bandstructure plot
restart         =  plot
bands_plot      =  true

begin kpoint_path
G 0.000  0.000  0.000   A 0.000  0.000  0.500
A 0.000  0.000  0.500   H -0.333  0.667  0.500
H -0.333  0.667  0.500  K -0.333  0.667  0.000
K -0.333  0.667  0.000  G 0.000  0.000  0.000
G 0.000  0.000  0.000   M 0.000  0.500  0.000
M 0.000  0.500  0.000   L 0.000  0.500  0.500
L 0.000  0.500  0.500   H -0.333  0.667  0.500
end kpoint_path

bands_num_points 40
bands_plot_format gnuplot xmgrace

use_bloch_phases = T

wannier90.wout

Ignoring <num_bands> in input file
Ignoring <mp_grid> in input file
Exiting.......
 Error: Cannot use bloch phases for disentanglement [解开纠结]

3. 采用如下的设置成功得到band.dat

# #######################step 4.2:  Analysis of hse band, by using  LWANNIER90_RUN = .TRUE.  #################################

cat > INCAR << EOF

System  = SrVO3-hse-band

ISMEAR = -5
EMIN = -20 ; EMAX = 20 ; NEDOS = 1000  # usefull energy range for density of states

EDIFF = 1E-8                           # high precision for groundstate calculation

#KPAR = 3
#LHFCALC = .TRUE.  ; HFSCREEN = 0.2  ;
NBANDS = 64
#PRECFOCK = Fast   ; NELM = 1
#ALGO = Eigenval

LWAVE = .FALSE.                        # do not write the wave functions

#LORBIT = 11                           # for DOS

LWANNIER90_RUN = .TRUE.     # for band calculation

EOF

cat > wannier90.win << EOF

#num_wann =    8

#num_bands=    8   [由程序自动指出该参数]

#use_bloch_phases = T

# Bandstructure plot
restart         =  plot
bands_plot      =  true

begin kpoint_path
G 0.000  0.000  0.000   A 0.000  0.000  0.500
A 0.000  0.000  0.500   H -0.333  0.667  0.500
H -0.333  0.667  0.500  K -0.333  0.667  0.000
K -0.333  0.667  0.000  G 0.000  0.000  0.000
G 0.000  0.000  0.000   M 0.000  0.500  0.000
M 0.000  0.500  0.000   L 0.000  0.500  0.500
L 0.000  0.500  0.500   H -0.333  0.667  0.500
end kpoint_path

bands_num_points 40
bands_plot_format gnuplot xmgrace
EOF
# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC  > STDOUT
 
cp OUTCAR OUTCAR-4-2
cp STDOUT STDOUT-4-2

运行完毕后，wannier90.win具有如下形式：

#num_wann =    8

#num_bands=    8

#use_bloch_phases = T

# Bandstructure plot
restart         =  plot
bands_plot      =  true

begin kpoint_path
G 0.000  0.000  0.000   A 0.000  0.000  0.500
A 0.000  0.000  0.500   H -0.333  0.667  0.500
H -0.333  0.667  0.500  K -0.333  0.667  0.000
K -0.333  0.667  0.000  G 0.000  0.000  0.000
G 0.000  0.000  0.000   M 0.000  0.500  0.000
M 0.000  0.500  0.000   L 0.000  0.500  0.500
L 0.000  0.500  0.500   H -0.333  0.667  0.500
end kpoint_path

bands_num_points 40
bands_plot_format gnuplot xmgrace
num_wann =    64  ! set to NBANDS by VASP

use_bloch_phases = T

begin unit_cell_cart

.....(下略)