关注：

1） 科研的交流与合作

2） 加强自己，争取有一天也能给后入门的同志提供建设性的意见

Dear xiaoqiugood,
附件GW.tgz包含了计算所用到的所有输入文件。里面有两个计算脚本 runmain-ppc_GW.sh和runmain-ppc_GW2.sh。先运行第一个做GW0，再运行第二个做自洽GW。DOSCAR是我计算得到的态密度，你可以比较一下。请让我知晓你的计算结果。
Sincerely YOURS

Geng

附  

runmain-ppc_GW.sh  脚本

################## step1: a DFT groundstate calculation  ###################

cat > INCAR <<!
ISMEAR =  -5 !0
SIGMA  =  0.1 !0.05
GGA    = PE
EDIFF  = 1E-8
!

# start calculation

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

cp OUTCAR OUTCAR-01
cp STDOUT STDOUT-01

####################################### step 2: obtain DFT virtual orbitals #####################

cat > INCAR <<!
ISMEAR =  -5 !0
SIGMA  =  0.1 !0.05
GGA    = PE
EDIFF  = 1E-8

ALGO = Exact
NBANDS  = 88
LOPTICS = .TRUE.
NEDOS = 2000
EMIN=-16.0
EMAX=16.0
LPEAD = .TRUE.
!

# start calculation
$PARA -n $NP -machinefile .nodelists.$$ $EXEC > STDOUT

cp WAVECAR WAVECAR.LOPTICS
cp WAVEDER WAVEDER.LOPTICS
cp OUTCAR OUTCAR-02
cp STDOUT STDOUT-02

# #######################step 3:  GW + WANNIER90  #################################

cat > INCAR <<!
ISMEAR =  -5 !0
SIGMA  =  0.1 !0.05
GGA    = PE
EDIFF  = 1E-8

ALGO = GW0
NELM = 4
LSPECTRAL = .TRUE.
LOPTICS=.TRUE.
NOMEGA = 64
LRPA = .FALSE.
PRECFOCK = Fast
#ENCUTGW = 700

NBANDS = 88
NEDOS = 2000
EMIN=-16.0
EMAX=16.0

#LOPTICS = .TRUE. ; LPEAD = .TRUE.

##VASP2WANNIER90
#LWANNIER90=.TRUE.
!

# start calculation

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

cp OUTCAR OUTCAR-03
cp STDOUT STDOUT-03
cp  WAVECAR WAVECAR-03
cp  WAVEDER WAVEDER-03

runmain-ppc_GW2.sh  脚本

################## step1: a DFT groundstate calculation  ###################

#cat > INCAR <<!
#ISMEAR =  -5 !0
#SIGMA  =  0.1 !0.05
#GGA    = PE
#EDIFF  = 1E-8
#!

# start calculation

#/home/huayun/VASP/openmpi/bin/mpirun -np 16 /home/huayun/VASP/vasp.5.3/vasp > ${LOG_FILE}

#cp OUTCAR OUTCAR-01
#cp LOG STDOUT-01

####################################### step 2: obtain DFT virtual orbitals #####################

#cat > INCAR <<!
#ISMEAR =  -5 !0
#SIGMA  =  0.1 !0.05
#GGA    = PE
#EDIFF  = 1E-8

#ALGO = Exact
#NBANDS  = 88
#LOPTICS = .TRUE.
#NEDOS = 2000
#3EMIN=-16.0
#EMAX=16.0
#LPEAD = .TRUE.
#!

# start calculation
#/home/huayun/VASP/openmpi/bin/mpirun -np 16 /home/huayun/VASP/vasp.5.3/vasp > ${LOG_FILE}

#cp WAVECAR WAVECAR.LOPTICS
#cp WAVEDER WAVEDER.LOPTICS
#cp OUTCAR OUTCAR-02
#cp LOG STDOUT-02

# #######################step 3:  GW + WANNIER90  #################################

cat > INCAR <<!
ISMEAR =  -5 !0
SIGMA  =  0.1 !0.05
GGA    = PE
EDIFF  = 1E-8

ALGO = scGW
NELM = 4
LSPECTRAL = .TRUE.
LOPTICS=.TRUE.
NOMEGA = 64
LRPA = .FALSE.
#PRECFOCK = Fast
#ENCUTGW = 700

NBANDS = 88
NEDOS = 2000
EMIN=-16.0
EMAX=16.0

LOPTICS = .TRUE. ; LPEAD = .TRUE.

##VASP2WANNIER90
#LWANNIER90=.TRUE.
!

# start calculation

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

cp OUTCAR OUTCAR-03-2
cp STDOUT  STDOUT-03-2
cp  WAVECAR WAVECAR-03-2
cp  WAVEDER WAVEDER-03-2

Geng