关注：

1） 能带结构、态密度、电荷密度、ELF的计算方法及结果处理方法

2） wannier函数的生成（由第一性原理生成？）及应用

Comments:

      最好能建立scf、dos、band三个文件夹，将scf自洽计算产生的CHG*  WAVE* 分别拷贝到dos、band目录中，进行各自的非自洽计算；态密度的gnuplot画法及能带结构的wannier函数处理方法，可能是电子结构计算过程进一步简化：

http://blog.sciencenet.cn/blog-567091-675253.html

具体脚本：

################## step 1: a DFT groundstate calculation , and get DOS and band  ###################【自洽计算还是非自洽计算】

cat > INCAR << EOF

System  = SrVO3-dft

NBANDS = 48    

ISMEAR = -5

NEDOS = 2000  # EMIN = -20 ; EMAX = 20 ; NEDOS = 1000 usefull energy range for density of states

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

#KPAR = 3

ENCUT= 400.0

ISTART= 0 ；

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC  > STDOUT
 
cp OUTCAR OUTCAR-01
cp STDOUT STDOUT-01

################## step 1.1: DOS calculation 【非自洽计算？】  ###################

cat > INCAR << EOF

System  = SrVO3-DOS
#ISTART = 1; ICHARG = 11

NBANDS = 48                            

ISMEAR = -5

NEDOS = 2000  # EMIN = -20 ; EMAX = 20 ; NEDOS = 1000 usefull energy range for density of states

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

LORBIT = 11                            # for dos calculation?

If the projector augmented wave method is used,  LORBIT can also be set to 10, 11 or 12. This alternative setting selects a quick method for the determination of  the  spd- and site projected wave  function character and does not require the specification of a Wigner-Seitz radius in the INCAR file (the RWIGS line is neglected in this case). The method works only for PAW POTCAR files and not  for ultrasoft or norm conserving pseudopotentials  

#KPAR = 3

#ISTART = 1，在WAVECAR存在情况下默认为1

ENCUT = 400
EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC  > STDOUT
 
cp OUTCAR OUTCAR-01
cp STDOUT STDOUT-01

# giving total.dat
./plotdos    

mv  total.dat  total-dos-dft1.dat

态密度的gnuplot画法

cat  plotdos
head -1006 DOSCAR | tail -1000 > total.dat   #数值段选取与NEDOS设置有关？
head -2007 DOSCAR | tail -1000 > Sr.dat
head -3008 DOSCAR | tail -1000 > V.dat
head -4009 DOSCAR | tail -1000 > O1.dat
head -5010 DOSCAR | tail -1000 > O2.dat
tail -1000 DOSCAR              > O3.dat

cat >plotfile<<!
plot \
"total.dat" using (\$1):(\$2) with lines title "total", \  
"V.dat" using (\$1):(\$6+\$7+\$9) with lines title "V t2g", \
"V.dat" using (\$1):(\$8+\$10) with lines title "V eg"
!

gnuplot -persist plotfile

################## step  1.2: band calculation  ###################

cat > INCAR << EOF

System  = SrVO3-band
#ISTART = 1; ICHARG = 11

NBANDS = 48   # why 48?

ISMEAR = -5

NEDOS = 2000  #  EMIN = -20 ; EMAX = 20 ; usefull energy range for density of states

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

#KPAR = 3
#LORBIT = 11     # for dos calculation?
LWANNIER90_RUN = .TRUE.   # for band calculation?

EOF

cat > wannier90.win << EOF

num_wann=24

num_bands=48

# for GW uncomment    【对于GW计算需取消掉注释？为什么反而排除一些带呢？】
#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

# 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

end kpoint_path

#  other parameters such as cell and kpoints will be added during the calculation by vasp+wannier90
EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC  > STDOUT
 
cp OUTCAR OUTCAR-01
cp STDOUT STDOUT-01
mv  wannier90_band.dat  wannier90_band-dft1.dat