关注：

1） 成功算例分析

2） wannier函数感觉只是用来进行后处理得到能带结构，因此，可考虑：分别以计算能带方式计算能带，计算态密度方式计算态密度，分别得到band.xml文件或dos.xml文件后，用P4VASP处理得到态密度或能带(能带应该扣除费米能级)

1. 更新2014-11-18，能带和态密度分开计算，即需两次耗时的HSE计算

1) . 计算态密度脚本

/db/home/yexq/work/elec-dos/hse06/sch3-p63-ph-opt0g/axx-025/dos

cat dos-hse-wangxin.sh

################## step 1: a DFT groundstate calculation , and get DOS and band  ###################

rm -rf CHG* WAV*

cat > INCAR << EOF

SYSTEM=Al-fcc
PREC=Accurate
EDIFF= 1e-5
ENCUT= 400.0
ISTART= 0; IBRION = 2
ISMEAR= 0; SIGMA = 0.05

EOF

# start calculation

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

#######################step 2:  Doing the HSE hybrid functional for comparison #################################

cat  > INCAR << EOF
SYSTEM = Al-fcc
PREC = Accurate
ENCUT = 400        
ISTART = 1; ICHARG = 11  

【 利用前面自洽步骤产生的CHG*、WAV*文件，如重新运行脚本，需rm CHG*,WAV*】
ISMEAR = -5
LORBIT = 10

EDIFF = 0.00001
EDIFFG = -0.001
NSW = 0
IBRION = 1

POTIM=0.3
NELMDL = -5
NELMIN = 4
ISIF = 0
NEDOS=3001

###HSE

LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME=0.4
ALGO=Damped

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-dos-02
cp STDOUT STDOUT-dos-02
cp vasprun.xml sch3-dos.xml

2) 计算能带脚本

/db/home/yexq/work/elec-dos/hse06/sch3-p63-ph-opt0g/axx-025/band

cat  submit-hse-band-wannier.sh

################## step 1: a DFT groundstate calculation , and get DOS and band  ###################

rm -rf CHG* WAV*

cat > INCAR << EOF
## Default                                      
                                             
SYSTEM=Al-fcc
PREC=Accurate
EDIFF= 1e-5
ENCUT= 400.0
ISTART= 0; IBRION = 2
ISMEAR= 0; SIGMA = 0.05
 
## HSE                                          
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.        
                                               
##VASP2WANNIER                                  
#LWANNIER90=.TRUE.                              

EOF

# start calculation

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

#######################step 2:  Doing the HSE hybrid functional for comparison #################################

cat  > INCAR << EOF
## Default                                      

SYSTEM = Al-fcc
PREC = Accurate
EDIFF = 1e-5
ENCUT = 400
IBRION= 2
ISTART = 1; ICHARG = 11
ISMEAR= 0;  SIGMA = 0.05
                                               
## HSE                                          
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.        
                                               
##VASP2WANNIER                                  
LWANNIER90=.TRUE.

EOF

【wannier90.win设置为自动产生】

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-band-02
cp STDOUT STDOUT-band-02
cp vasprun.xml sch3-vasprun-band.xml

2. Old files

1). 能带计算脚本：

################## step 1: a DFT groundstate calculation , and get DOS and band  ###################

cat > INCAR << EOF
## Default                                      
ISMEAR =  0                                    
SIGMA  =  0.01                                  
GGA    = PE                                    
                                               
## HSE                                          
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.        
                                               
##VASP2WANNIER                                  
#LWANNIER90=.TRUE.                              

EOF

# start calculation

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

#######################step 2:  Doing the HSE hybrid functional for comparison #################################

cat  > INCAR << EOF
## Default                                      
ISMEAR =  0                                    
SIGMA  =  0.01                                  
GGA    = PE                                    
                                               
## HSE                                          
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 1.0
ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.        
                                               
##VASP2WANNIER                                  
LWANNIER90=.TRUE.                              

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-02
cp STDOUT STDOUT-02

2).态密度-能带一同计算脚本

################## step 1: a DFT groundstate calculation , and get DOS and band  ###################

mkdir back

cat > INCAR << EOF
## Default                                      
ISMEAR =  -5                                    
SIGMA  =  0.1                                  
GGA    = PE                                    
                                             
## HSE                                          
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.        
                                               
##VASP2WANNIER                                  
#LWANNIER90=.TRUE.                              

EOF

# start calculation

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

#######################step 2:  Doing the HSE hybrid functional for comparison #################################

cat  > INCAR << EOF
## Default                                      
ISMEAR = -5
SIGMA  =  0.1
GGA    = PE

## HSE                                          
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.75
ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.         
                                               
##VASP2WANNIER                                  
#LWANNIER90=.TRUE.                              

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-02
cp STDOUT STDOUT-02
cp  CHG* back/

##############dos-analysis############

cat > INCAR << EOF
 ISTART = 1;  ICHARG = 11  
 ISMEAR = -5
 
 LORBIT = 10    
 ALGO = None

## HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.75
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
#LWANNIER90=.TRUE.

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-03
cp STDOUT STDOUT-03
cp vasprun.xml  sch3-dos-hse.xml
cp DOSCAR  sch3-DOSCAR-hse

##############band-analysis############
cp  back/CHG*  ./

cat > INCAR << EOF
  ISTART = 1;  ICHARG = 11
 ISMEAR =  -5
 SIGMA  =  0.1    
 

 ALGO = None

## HSE
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.75
#ALGO = D ; TIME = 0.4 ; LDIAG = .TRUE.

##VASP2WANNIER
LWANNIER90=.TRUE.

EOF

# start calculation

$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp OUTCAR OUTCAR-04
cp STDOUT STDOUT-04

cp vasprun.xml  sch3-band-hse.xml

【利用此文件由p4vasp画band结果与利用wannier处理得到的band结果一样吗？不一样，利用P4vasp画的band呈折线状，可能是由于画图取得点不够所致，也可能是计算过程中设置了wannier所致，因此建议用wannier方式得到能带图】

脚本：from Xin Wang

夏虫不可语冰 15:00:33

SYSTEM = U2Mo
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 400
NSW = 0
IBRION = 1

LMAXMIX = 6

ISMEAR =-5

LHFCALC = .TRUE.
HFSCREEN = 0.2
TIME=0.4
ALGO=Damped

POTIM=0.3

LORBIT = 10

NELMDL = -5

NELMIN = 4

ISIF = 0           ! fixed volume and relax others
NEDOS=2001

夏虫不可语冰 15:01:46
做这个之前是一个标准DFT的静态计算保留CHG* 和WAVECAR，拷过来用就行了，注意调整K点，大了算不动

参数解释的手册摘录：

LMAXMIX

An additional flag controls up to which l quantum number the onsite PAW charge densities are passed through the charge density mixer and written to the CHGCAR file:

  LMAXMIX = l

The default is LMAXMIX=2.

Higher l-quantum numbers are usually not handled by the mixer, i.e.

a straight mixing is applied for them  

(the PAW on-site charge density for higher l quantum numbers is reset precisely to the value corresponding to the present orbitals).

Usually, it is not required to increase LMAXMIX, but the following two cases are exceptions:

• L(S)DA+U calculations

  require in many cases an increase of LMAXMIX to 4   (or 6 for f-elements) in order to obtain fast convergence to the groundstate.

•  

• The CHGCAR file also contains only information up to LMAXMIX for the on-site PAW occupancy matrices.

   

      When the CHGCAR file is read and kept fixed in the course of the calculations (ICHARG=11), the results will be necessarily not identical to a selfconsistent run.

      The deviations can be (or actually are) large for L(S)DA+U calculations.  For the calculation of band structures within the L(S)DA+U approach it is strictly required to increase LMAXMIX to 4 (d elements) and 6 (f elements).

The second switch, that is useful in the context of the  PAW method (and US-PP) is ADDGRID.

The default is ADDGRID=.FALSE.

If   ADDGRID = .TRUE.is written in the INCAR file, an additional (third) support grid is  used for the evaluation of the augmentation【增大】 charges.

This third grid contains  8 times more points than the fine grid NGXF, NGYF, NGZF. Whenever terms involving augmentation charges are evaluated, this third grid is used. For instance: The augmentation charge is evaluated first in real space on this fine grid, FFT-transformed to reciprocal space and then added to the total charge density on the grid NGXF, NGYF, NGZF.

The additional grid helps to reduce the noise in the forces significantly. In many cases, it even allows to perform calculations in which NGXF=NGX etc. This can be achieved by setting  ENAUG = 1  ; ADDGRID = .TRUE.in the INCAR file. The flag can also be used for US-PPs, in particular, to reduce the noise in the forces.