GW计算过程
计算所需的文件结构如下：
├── 5-epsilon
│ ├── bash
│ └── epsilon.inp
├── 6-sigma
│ ├── bash
│ ├── eqp.py
│ └── sigma.inp
├── 7-kernel
│ ├── bash
│ └── kernel.inp
├── 8-absorption
│ ├── absorption.inp
│ └── bash
├── 9-inteqp
│ ├── bash
│ └── inteqp.inp
└── ESPRESSO
├── 0-kgrid
│ ├── script_0
│ ├── WFN_fi.in
│ ├── WFN_fiq.in
│ ├── WFN.in
│ └── WFNq.in
├── 1-scf
│ ├── bash
│ ├── B.SG15.PBE.UPF
│ ├── input
│ └── N.SG15.PBE.UPF
├── 2-wfn
│ ├── bash
│ ├── degeneracy_check.x
│ ├── input
│ └── pp_in
├── 3-wfnq
│ ├── bash
│ ├── input
│ └── pp_in
├── 5-wfn_fi
│ ├── bash
│ ├── input
│ └── pp_in
├── 6-wfn_fiq
│ ├── bash
│ ├── input
│ └── pp_in
├── 7-band
│ ├── bash
│ ├── input
│ └── pp_in
└── script_1
Quantum ESPRESSO计算
0-kgrid文件修改
WFN.in
5 5 1 # k点网格
0.0 0.0 0.0
0.0 0.0 0.0
2.5124282300 0.0000000000 0.0000000000 # 晶格常数
-1.2562141150 2.1758266724 0.0000000000 # 晶格常数
0.0000000000 0.0000000000 7.7072650000 # 晶格常数
4 # 原子总数
1 0.6666666700 0.3333333300 0.7500000000 # 第一个原子分数坐标
1 0.3333333300 0.6666666700 0.2500000000 # 第二个原子分数坐标
2 0.6666666700 0.3333333300 0.2500000000 # 第三个原子分数坐标
2 0.3333333300 0.6666666700 0.7500000000 # 第四个原子分数坐标
24 24 81 # 傅里叶变换网格
.false.
WFNq.in
5 5 1
0.0 0.0 0.0
0.001 0.0 0.0 # 第一个数变为0.001
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
4
1 0.6666666700 0.3333333300 0.7500000000
1 0.3333333300 0.6666666700 0.2500000000
2 0.6666666700 0.3333333300 0.2500000000
2 0.3333333300 0.6666666700 0.7500000000
24 24 81
.false.
WFN_fi.in
7 7 1 # k点网格变密，根据服务器计算能力修改
0.0 0.0 0.0
0.0 0.0 0.0
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
4
1 0.6666666700 0.3333333300 0.7500000000
1 0.3333333300 0.6666666700 0.2500000000
2 0.6666666700 0.3333333300 0.2500000000
2 0.3333333300 0.6666666700 0.7500000000
24 24 81
.false.
WFN_fiq.in
7 7 1
0.0 0.0 0.0
0.001 0.001 0.0 # 第一个与第二个数变为0.001
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
4
1 0.6666666700 0.3333333300 0.7500000000
1 0.3333333300 0.6666666700 0.2500000000
2 0.6666666700 0.3333333300 0.2500000000
2 0.3333333300 0.6666666700 0.7500000000
24 24 81
.false.
script_0
#!/bin/bash
#
KGRID="/home/gengzi/apps/BerkeleyGW-2.1/bin/kgrid.x" #修改BerkeleyGW路径
#
$KGRID ./WFN.in ./WFN.out ./WFN.log
$KGRID ./WFNq.in ./WFNq.out ./WFNq.log
#$KGRID ./WFN_co.in ./WFN_co.out ./WFN_co.log
$KGRID ./WFN_fi.in ./WFN_fi.out ./WFN_fi.log
$KGRID ./WFN_fiq.in ./WFN_fiq.out ./WFN_fiq.log
cd ..
生成输入文件
bash script_0
链接全局环境变量
#!/bin/bash
#
sys=BN # 体系名称
PO1=B.SG15.PBE.UPF # 势文件名称
PO2=N.SG15.PBE.UPF # 势文件名称
mkdir ./2-wfn/$sys.save
ln -s ../1-scf/$PO1 ./2-wfn # 连接势文件，如果体系原子增加，相应的势文件也要增加
ln -s ../1-scf/$PO2 ./2-wfn
#ln -s ../1-scf/vdW_kernel_table ./2-wfn
ln -s ../../1-scf/$sys.save/data-file-schema.xml ./2-wfn/$sys.save
ln -s ../../1-scf/$sys.save/charge-density.dat ./2-wfn/$sys.save
#
mkdir ./3-wfnq/$sys.save
ln -s ../1-scf/$PO1 ./3-wfnq
ln -s ../1-scf/$PO2 ./3-wfnq
#ln -s ../1-scf/vdW_kernel_table ./3-wfnq
ln -s ../../1-scf/$sys.save/data-file-schema.xml ./3-wfnq/$sys.save
ln -s ../../1-scf/$sys.save/charge-density.dat ./3-wfnq/$sys.save
#
#
mkdir ./5-wfn_fi/$sys.save
ln -s ../1-scf/$PO1 ./5-wfn_fi
ln -s ../1-scf/$PO2 ./5-wfn_fi
#ln -s ../1-scf/vdW_kernel_table ./5-wfn_fi
ln -s ../../1-scf/$sys.save/data-file-schema.xml ./5-wfn_fi/$sys.save
ln -s ../../1-scf/$sys.save/charge-density.dat ./5-wfn_fi/$sys.save
mkdir ./6-wfn_fiq/$sys.save
ln -s ../1-scf/$PO1 ./6-wfn_fiq
ln -s ../1-scf/$PO2 ./6-wfn_fiq
#ln -s ../1-scf/vdW_kernel_table ./6-wfn_fiq
ln -s ../../1-scf/$sys.save/data-file-schema.xml ./6-wfn_fiq/$sys.save
ln -s ../../1-scf/$sys.save/charge-density.dat ./6-wfn_fiq/$sys.save
mkdir ./7-band/$sys.save
ln -s ../1-scf/$PO1 ./7-band
ln -s ../1-scf/$PO2 ./7-band
#ln -s ../1-scf/vdW_kernel_table ./6-wfn_fiq
ln -s ../../1-scf/$sys.save/data-file-schema.xml ./7-band/$sys.save
ln -s ../../1-scf/$sys.save/charge-density.dat ./7-band/$sys.save
ln -s ../ESPRESSO/2-wfn/wfn.complex ../5-epsilon/WFN
ln -s ../ESPRESSO/3-wfnq/wfn.complex ../5-epsilon/WFNq
#
ln -s ../ESPRESSO/2-wfn/vxc.dat ../6-sigma/vxc.dat
ln -s ../ESPRESSO/2-wfn/rho.cplx ../6-sigma/RHO
ln -s ../ESPRESSO/2-wfn/wfn.complex ../6-sigma/WFN_inner
ln -s ../5-epsilon/eps0mat ../6-sigma
ln -s ../5-epsilon/epsmat ../6-sigma
#
ln -s ../ESPRESSO/2-wfn/wfn.complex ../7-kernel/WFN_co
ln -s ../5-epsilon/eps0mat ../7-kernel
ln -s ../5-epsilon/epsmat ../7-kernel
#
ln -s ../ESPRESSO/2-wfn/wfn.complex ../8-absorption/WFN_co
ln -s ../ESPRESSO/5-wfn_fi/wfn.complex ../8-absorption/WFN_fi
ln -s ../ESPRESSO/6-wfn_fiq/wfn.complex ../8-absorption/WFNq_fi
ln -s ../5-epsilon/eps0mat ../8-absorption
ln -s ../5-epsilon/epsmat ../8-absorption
ln -s ../7-kernel/bsedmat ../8-absorption
ln -s ../7-kernel/bsexmat ../8-absorption
#
ln -s ../ESPRESSO/2-wfn/wfn.complex ../9-inteqp/WFN_co
ln -s ../ESPRESSO/7-band/wfn.complex ../9-inteqp/WFN_fi
ln -s ../5-epsilon/eps0mat ../9-inteqp
ln -s ../5-epsilon/epsmat ../9-inteqp
#
ln -s ../8-absorption/eqp_co.dat ../9-inteqp
运行脚本
bash script_1
1-scf
input文件
&CONTROL
calculation = 'scf'
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './'
prefix = 'BN'
pseudo_dir = './'
wfcdir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
wf_collect = .false.
/
&SYSTEM
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 4
ntyp = 2
/
&ELECTRONS
conv_thr = 1.0000000000d-7
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
mixing_mode = 'plain'
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000 ! 顺序与0-kgrid中设置相同
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
K_POINTS automatic
15 15 5 0 0 0
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 4 -in ./input &> ./out
rm ./*.wfc*
date "+02 Today's date is: %D. The time finish %T" >> time.info
2-wfn
input
&CONTROL
title = 'BN' ,
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = './' ,
prefix = 'BN' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav =0,
nat = 4,
ntyp = 2,
ecutwfc =40,
nbnd = 80, !要求能带是占据态的10倍
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0d-7
mixing_mode = 'plain'
mixing_beta = 0.4
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
K_POINTS crystal ! 来源于0-kgrid/WFN.out
pp_in
&input_pw2bgw
prefix = 'BN' ! 体系名称
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 5 ! k点网格，与WFN.in设置相同
wfng_nk2 = 5 ! k点网格，与WFN.in设置相同
wfng_nk3 = 1 ! k点网格，与WFN.in设置相同
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
rhog_flag = .true.
rhog_file = 'rho.cplx'
vxcg_flag = .false.
vxcg_file = 'vxc.cplx'
vxc_flag = .true.
vxc_file = 'vxc.dat'
vxc_diag_nmin = 4
vxc_diag_nmax = 13
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
/
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
#rm ./*.wfc*
#rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
degeneracy_check.x程序后处理
degeneracy_check.x complex >> aa
aa文件分析
Reading eigenvalues from file wfn.complex
Number of spins: 1
Number of bands: 80
Number of k-points: 25
== Degeneracy-allowed numbers of bands (for epsilon and sigma) ==
1
2
3
4 ! 取为vxc_diag_nmin的值
6
8
9
10
11
13
15 ! 取为vxc_diag_nmax的值
16
17
18
19
20
21
22
24
26
27
29
30
32
34
36
37
38
39
40
41
43
45
47
48
50
52
53
54
55
57
58
59
61
63
64
66
68
69
70
72
74
75
76
77
78
79 ! 取为5-epsilon/epsilon.inp中number_bands的值，通常比总能带数小1
Note: cannot assess whether or not highest band 80 is degenerate.
== Degeneracy-allowed numbers of valence bands (for inteqp, kernel, and absorption) ==
2
4
5
6
7
8
== Degeneracy-allowed numbers of conduction bands (for inteqp, kernel, and absorption) ==
1
2
3
5
7
8
9
10
11
12
13
14
16
18
19
21
22
24
26
28
29
30
31
32
33
35
37
39
40
42
44
45
46
47
49
50
51
53
55
56
58
60
61
62
64
66
67
68
69
70
71
Note: cannot assess whether or not highest conduction band 72 is degenerate.
修改pp_in文件
&input_pw2bgw
prefix = 'BN'
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 5
wfng_nk2 = 5
wfng_nk3 = 1
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
rhog_flag = .true.
rhog_file = 'rho.cplx'
vxcg_flag = .false.
vxcg_file = 'vxc.cplx'
vxc_flag = .true.
vxc_file = 'vxc.dat'
vxc_diag_nmin = 4 ! 见Note说明
vxc_diag_nmax = 13 ! 见Note说明
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
/
注解
vxc_diag_nmin取价带顶下约5-10条带，其中取的最下面的一条带要求与下面的带连续，例如取的最下面的带是4，则下一条必须是3
vxc_diag_nmax取导带顶上约5-10条带，其中取的最上面的一条带要求与上面的带连续，例如取的最上面的带是13，则再上一条带必须是14
提交任务重新计算
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
# mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
#rm ./*.wfc*
#rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
3-wfnq
input
&CONTROL
title = 'BN' ,
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = './' ,
prefix = 'BN' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav =0,
nat = 4,
ntyp = 2,
ecutwfc =40,
nbnd = 8, ! 设置为占据态数目
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0d-7
mixing_mode = 'plain'
mixing_beta = 0.4
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
K_POINTS crystal ! 来源于0-kgrid/WFNq.out中的k点
pp_in
&input_pw2bgw
prefix = 'BN' ! 体系名称
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 5 ! 与WFNq.in设置相同
wfng_nk2 = 5 ! 与WFNq.in设置相同
wfng_nk3 = 1 ! 与WFNq.in设置相同
wfng_dk1 = 0.005 ! k点乘以0.001
wfng_dk2 = 0.0
wfng_dk3 = 0.0
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
rm ./*.wfc*
rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
5-wfn_fi
input
&CONTROL
title = 'BN' ,
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = './' ,
prefix = 'BN' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav =0,
nat = 4,
ntyp = 2,
ecutwfc =40,
nbnd = 80, !占据态乘以10
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0d-7
mixing_mode = 'plain'
mixing_beta = 0.4
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
K_POINTS crystal ! k点来源于0-kgrid/WFN_fi.out
pp_in
&input_pw2bgw
prefix = 'BN'
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 7 ! 与WFN_fi.in设置相同
wfng_nk2 = 7 ! 与WFN_fi.in设置相同
wfng_nk3 = 1 ! 与WFN_fi.in设置相同
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
/
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
rm ./*.wfc*
rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
6-wfn_fiq
input
&CONTROL
title = 'BN' ,
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
wf_collect = .false. ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = './' ,
prefix = 'BN' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav =0,
nat = 4,
ntyp = 2,
ecutwfc =40,
nbnd = 8, ! 设置为占据态
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0d-7
mixing_mode = 'plain'
mixing_beta = 0.4
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
K_POINTS crystal ! k点来源于0-kgrid/WFN_fiq.out
pp_in
&input_pw2bgw
prefix = 'BN'
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 7 ! 与WFN_fiq.in设置相同
wfng_nk2 = 7 ! 与WFN_fiq.in设置相同
wfng_nk3 = 1 ! 与WFN_fiq.in设置相同
wfng_dk1 = 0.007 ! k点乘以0.001
wfng_dk2 = 0.007 ! k点乘以0.001
wfng_dk3 = 0.0
/
提交任务的脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
rm ./*.wfc*
rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
7-band
input
&CONTROL
calculation = 'bands'
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './'
prefix = 'BN'
pseudo_dir = './'
wfcdir = './'
tprnfor = .false.
tstress = .false.
verbosity = 'high'
wf_collect = .false.
/
&SYSTEM
ecutwfc = 4.0000000000d+01
ibrav = 0
nat = 4
ntyp = 2
nbnd = 80 ! 占据态乘以10
/
&ELECTRONS
conv_thr = 1.0000000000d-7
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
mixing_mode = 'plain'
diagonalization = 'david'
diago_david_ndim = 8
diago_full_acc = .true.
/
ATOMIC_SPECIES
B 10.811 B.SG15.PBE.UPF
N 14.0067 N.SG15.PBE.UPF
ATOMIC_POSITIONS crystal
B 0.6666666700 0.3333333300 0.7500000000
B 0.3333333300 0.6666666700 0.2500000000
N 0.6666666700 0.3333333300 0.2500000000
N 0.3333333300 0.6666666700 0.7500000000
CELL_PARAMETERS angstrom
2.5124282300 0.0000000000 0.0000000000
-1.2562141150 2.1758266724 0.0000000000
0.0000000000 0.0000000000 7.7072650000
K_POINTS crystal {crystal_b} ! 能带计算的高对称点路径
4
0 0 0 50
0.5 0 0 50
0.3333 0.3333 0 50
0 0 0 0
pp_in
&input_pw2bgw
prefix = 'BN'
real_or_complex = 2
wfng_flag = .true.
wfng_file = 'wfn.complex'
wfng_kgrid = .true.
wfng_nk1 = 0
wfng_nk2 = 0
wfng_nk3 = 0
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
wfng_occupation=.ture
wfng_nvmin=1 ! 价带最小值，一般设置为1
wfng_nvmax= 8 ! 价带最大值，也就是占据态
/
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/parallel_studio_xe_2019/psxevars.sh
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw.x -nk 1 -in ./input &> ./out
mpirun -np 40 /home/gengzi/apps/qe-6.5/bin/pw2bgw.x -in ./pp_in &> ./pp_out
rm ./*.wfc*
rm ./*.igk*
date "+02 Today's date is: %D. The time finish %T" >> time.info
BerkeleyGW计算
5-epsilon
epsilon.inp
epsilon_cutoff 10 ! 不需要修改
number_bands 79 ! 取2-wfn/aa中能带的最大值
band_occupation 8*1 71*0 ! 价带*1，导带*0
cell_slab_truncation
begin qpoints ! 来源于WFN.out，最后加1列，第一行为1，其余都是0
0.001000000 0.000000000 0.000000000 1.0 1 ! 第一个数改为0.001
0.000000000 0.200000000 0.000000000 1.0 0
0.000000000 0.400000000 0.000000000 1.0 0
0.000000000 0.600000000 0.000000000 1.0 0
0.000000000 0.800000000 0.000000000 1.0 0
0.200000000 0.000000000 0.000000000 1.0 0
0.200000000 0.200000000 0.000000000 1.0 0
0.200000000 0.400000000 0.000000000 1.0 0
0.200000000 0.600000000 0.000000000 1.0 0
0.200000000 0.800000000 0.000000000 1.0 0
0.400000000 0.000000000 0.000000000 1.0 0
0.400000000 0.200000000 0.000000000 1.0 0
0.400000000 0.400000000 0.000000000 1.0 0
0.400000000 0.600000000 0.000000000 1.0 0
0.400000000 0.800000000 0.000000000 1.0 0
0.600000000 0.000000000 0.000000000 1.0 0
0.600000000 0.200000000 0.000000000 1.0 0
0.600000000 0.400000000 0.000000000 1.0 0
0.600000000 0.600000000 0.000000000 1.0 0
0.600000000 0.800000000 0.000000000 1.0 0
0.800000000 0.000000000 0.000000000 1.0 0
0.800000000 0.200000000 0.000000000 1.0 0
0.800000000 0.400000000 0.000000000 1.0 0
0.800000000 0.600000000 0.000000000 1.0 0
0.800000000 0.800000000 0.000000000 1.0 0
end
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/mkl/bin/mklvars.sh intel64
export PATH=$PATH:/home/gengzi/apps/openmpi404/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/gengzi/apps/openmpi404/lib
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/BerkeleyGW-2.1/bin/epsilon.cplx.x &> ./OUT.eps
date "+02 Today's date is: %D. The time finish %T" >> time.info
6-sigma
sigma.inp
screened_coulomb_cutoff 10
bare_coulomb_cutoff 70
number_bands 79
band_occupation 8*1 71*0
#frequency_dependence 1
#no_symmetries_q_grid
band_index_min 4 ! 取为2-wfn/pp_in中的vxc_diag_nmin值
band_index_max 13 ! 取为2-wfn/pp_in中的vxc_diag_nmax值
cell_slab_truncation
screening_semiconductor
begin kpoints ! k点来源于WFN.out，最后加一列，第一行为1，其余都是0
0.000000000 0.000000000 0.000000000 1.0 1
0.000000000 0.200000000 0.000000000 1.0 0
0.000000000 0.400000000 0.000000000 1.0 0
0.000000000 0.600000000 0.000000000 1.0 0
0.000000000 0.800000000 0.000000000 1.0 0
0.200000000 0.000000000 0.000000000 1.0 0
0.200000000 0.200000000 0.000000000 1.0 0
0.200000000 0.400000000 0.000000000 1.0 0
0.200000000 0.600000000 0.000000000 1.0 0
0.200000000 0.800000000 0.000000000 1.0 0
0.400000000 0.000000000 0.000000000 1.0 0
0.400000000 0.200000000 0.000000000 1.0 0
0.400000000 0.400000000 0.000000000 1.0 0
0.400000000 0.600000000 0.000000000 1.0 0
0.400000000 0.800000000 0.000000000 1.0 0
0.600000000 0.000000000 0.000000000 1.0 0
0.600000000 0.200000000 0.000000000 1.0 0
0.600000000 0.400000000 0.000000000 1.0 0
0.600000000 0.600000000 0.000000000 1.0 0
0.600000000 0.800000000 0.000000000 1.0 0
0.800000000 0.000000000 0.000000000 1.0 0
0.800000000 0.200000000 0.000000000 1.0 0
0.800000000 0.400000000 0.000000000 1.0 0
0.800000000 0.600000000 0.000000000 1.0 0
0.800000000 0.800000000 0.000000000 1.0 0
end
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/mkl/bin/mklvars.sh intel64
export PATH=$PATH:/home/gengzi/apps/openmpi404/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/gengzi/apps/openmpi404/lib
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/BerkeleyGW-2.1/bin/sigma.cplx.x &> ./OUT.eps
python eqp.py eqp1 sigma_hp.log ../8-absorption/eqp_co.dat
python eqp.py eqp1 sigma_hp.log ../9-inteqp/eqp_co.dat
date "+02 Today's date is: %D. The time finish %T" >> time.info
注解
eqp.py脚本位于安装文件bin文件夹中，使用python3环境
7-kernel
kernel.inp
number_val_bands 5 ! 画图时包含的价带数
number_cond_bands 5 ! 画图时包含的导带数
screened_coulomb_cutoff 10
bare_coulomb_cutoff 70
use_symmetries_coarse_grid
screening_semiconductor
cell_slab_truncation
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/mkl/bin/mklvars.sh intel64
export PATH=$PATH:/home/gengzi/apps/openmpi404/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/gengzi/apps/openmpi404/lib
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/BerkeleyGW-2.1/bin/kernel.cplx.x &> ./OUT.eps
date "+02 Today's date is: %D. The time finish %T" >> time.info
8-absorption
absorption.inp
number_val_bands_coarse 5 ! 画图时包含的价带数
number_val_bands_fine 5 ! 画图时包含的价带数
number_cond_bands_coarse 5 ! 画图时包含的导带数
number_cond_bands_fine 5 ! 画图时包含的导带数
use_symmetries_fine_grid
use_symmetries_shifted_grid
use_symmetries_coarse_grid
diagonalization
screening_semiconductor
cell_slab_truncation
#use_velocity
eqp_co_corrections
#q_shift 0.0006 0.0006 0.000
use_momentum
polarization 1.0 0.0 0.0
energy_resolution 0.05
gaussian_broadening
#write_eigenvectors 10
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/mkl/bin/mklvars.sh intel64
export PATH=$PATH:/home/gengzi/apps/openmpi404/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/gengzi/apps/openmpi404/lib
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/BerkeleyGW-2.1/bin/absorption.cplx.x &> ./OUT.eps
date "+02 Today's date is: %D. The time finish %T" >> time.info
9-inteqp
inteqp.inp
number_val_bands_coarse 5 ! 画图时包含的价带数
number_val_bands_fine 5 ! 画图时包含的价带数
number_cond_bands_coarse 5 ! 画图时包含的导带数
number_cond_bands_fine 5 ! 画图时包含的导带数
#use_symmetries_fine_grid
#no_symmetries_shifted_grid
#use_symmetries_coarse_grid
use_momentum
#comm_mpi
提交任务脚本
#!/bin/sh
#PBS -N hey
#PBS -l nodes=1:ppn=40,walltime=500:00:00
##PBS -q workq
cd $PBS_O_WORKDIR
source /home/gengzi/apps/intel/19/mkl/bin/mklvars.sh intel64
export PATH=$PATH:/home/gengzi/apps/openmpi404/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/gengzi/apps/openmpi404/lib
date "+01 Today's date is: %D. The time execution %T" >> time.info
mpirun -np 40 /home/gengzi/apps/BerkeleyGW-2.1/bin/inteqp.cplx.x &> ./OUT.inteqp
date "+02 Today's date is: %D. The time finish %T" >> time.info
提交任务完成计算，得到`bandstructure.dat`文件
数据处理
kline.py (刘仕明开发)
klable.txt
2.5124282300 0.0000000000 0.0000000000 !晶格常数
-1.2562141150 2.1758266724 0.0000000000 !晶格常数
0.0000000000 0.0000000000 7.7072650000 !晶格常数
4 ! 能带路径设置
0 0 0 50
0.5 0 0 50
0.3333 0.3333 0 50
0 0 0 0
bandstructure.dat
运行脚本
python3 kline.py
得到kline.dat文件，画图即可