能带计算

VASP
VASP计算笔记
发布日期:   2020-04-19
文章字数:   2.6k

电子结构的计算流程

高对称点生成和后期处理使用vaspkit-1.1。

注：该方法只针对原胞。

PBE能带计算流程

必要的文件

INCAR-scf
INCAR-band
KPOINTS
POTCAR
POSCAR #优化后的原胞
run_banddos.sh

run_banddos.sh的脚本设置如下：


#!/bin/bash

#优化后的初始POSCAR
cat > POSCAR <<!
Primitive Cell
  1.000000
    0.00000000000000    2.73423319845426    2.73423319845426
    2.73423319845426    0.00000000000000    2.73423319845426
    2.73423319845426    2.73423319845426    0.00000000000000
  Si
   2
DIRECT
    0.0000000000000000    0.0000000000000000    0.0000000000000000
    0.2500000000000000    0.2500000000000000    0.2500000000000000

!

cat > KPOINTS <<!
A
0
M
12 12 12
0  0  0
!

#基于seek-path自动生成高对称点
vaspkit -task 303
#得到KPATH.in 和 HIGH_SYMMETRY_POINTS 可以自行修改

cat > INCAR-scf <<!
ISTART=0
ICHARG=2
PREC=Accurate
GGA = PE
ADDGRID =.TRUE.

# Electronic relaxation
ENCUT=500
EDIFF=1E-8
EDIFFG=-0.001

ISMEAR=0
SIGMA = 0.05
POTIM=0.20

# Other Tags
#PSTRESS=

# Write flags
LWAVE=.TRUE.
LCHARG=.TRUE.
!

cat > INCAR-band <<!

Global Parameters
  ISTART =  1            (Read existing wavefunction; if there)
  ICHARG =  11            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision level)  
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not) 
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence) 
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  # NPAR   = 4           (Max is no. nodes; don't set for hybrids)

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
 # NELM   =  60           (Max electronic SCF steps)  
 # NELMIN =  4            (Min electronic SCF steps)
  EDIFF  =  1E-08       (SCF energy convergence; in eV) 
  GGA  =  PE             (PBEsol exchange-correlation)
  LORBIT=11              (plot projection band need to set)
  NEDOS = 2000

Ionic Relaxation
 # NELMIN =  6           (Min electronic SCF steps) 
  NSW    =  0            (Max electronic SCF steps)
  IBRION =  -1           (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  EDIFFG = -0.001         (Ionic convergence; eV/AA)
  #ISYM =  0              (Symmetry: 0=none; 2=GGA; 3=hybrids)

!

#自洽计算
cp INCAR-scf INCAR
echo "scf"; time mpirun -np 16 vasp_std
rm INCAR

#更换KPOINTS文件
cp KPATH.in KPOINTS
cp INCAR-band INCAR
echo "band"; time mpirun -np 16 vasp_std

#处理能带数据
vaspkit -task n #根据下面说明自行选择

### 211) Band-Structure
### 212) Projected Band-Structure for Selected Atom
### 213) Projected Band-Structure for Each Element
### 214) The Sum of Projected Band-Structure for Selected Atoms
### 215) Projected Band-Structure by Element Weight
###

运行后得到包含能带数据的dat文件

Si的能带图：


Si的轨道投影能带:



杂化轨道能带计算流程

必要的文件

INCAR-scf
INCAR-hse
KPOINTS
POTCAR
POSCAR #优化后的原胞
run_hseband.sh

run_hseband.sh脚本设置如下：

#!/bin/bash
#优化后的初始POSCAR
cat > POSCAR <<!
Primitive Cell
  1.000000
    0.00000000000000    2.73423319845426    2.73423319845426
    2.73423319845426    0.00000000000000    2.73423319845426
    2.73423319845426    2.73423319845426    0.00000000000000
  Si
   2
DIRECT
    0.0000000000000000    0.0000000000000000    0.0000000000000000
    0.2500000000000000    0.2500000000000000    0.2500000000000000

!

#基于seek-path自动生成高对称点
vaspkit -task 303
#得到KPATH.in 和 HIGH_SYMMETRY_POINTS 可以自行修改
#由于HSE计算量很大，对于点的数量一定要适当

vaspkit -task 251
#生成包含SCF的k-mesh和权重为0的用于HSE-band的k-path的KPOINTS文件

cat > INCAR-scf <<!
ISTART=0
ICHARG=2
PREC=Accurate
GGA = PE
ADDGRID =.TRUE.

# Electronic relaxation
ENCUT=500
EDIFF=1E-8
EDIFFG=-0.001

ISMEAR=0
SIGMA = 0.05
POTIM=0.20

# Other Tags
#PSTRESS=

# Write flags
LWAVE=.TRUE.
LCHARG=.TRUE.
!

cat > INCAR-hse <<!
Global Parameters
  ISTART =  1            (Read existing wavefunction; if there)
  ICHARG =  1            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision level)  
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not) 
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence) 
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  # NPAR   = 4           (Max is no. nodes; don't set for hybrids)

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
 # NELM   =  60           (Max electronic SCF steps)  
 # NELMIN =  4            (Min electronic SCF steps)
  EDIFF  =  1E-08       (SCF energy convergence; in eV) 
  GGA  =  PE             (PBEsol exchange-correlation)
  LORBIT=11
  NEDOS = 5000 

Ionic Relaxation
 # NELMIN =  6           (Min electronic SCF steps) 
  NSW    =  0            (Max electronic SCF steps)
  IBRION =  -1           (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  EDIFFG = -0.001         (Ionic convergence; eV/AA)
  ISYM =  0              (Symmetry: 0=none; 2=GGA; 3=hybrids)

#HSE06 Calculation
  LHFCALC= .TRUE.       (Activate HF)
  AEXX   =  0.25        (25% HF exact exchange, adjusted this value to reproduce experimental band gap)
  HFSCREEN= 0.2         (Switch to screened exchange; e.g. HSE06)
  ALGO   =  Damped         (Electronic Minimisation Algorithm; ALGO=58)      
  TIME   =  0.4         (Timestep for IALGO5X)
  PRECFOCK= Normal      (HF FFT grid) 
  # NKRED    = 2        (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ)
  # HFLMAX   = 4        (HF cut-off: 4d, 6f)
  # LDIAG    = .TRUE.   (Diagnolise Eigenvalues) 

!

#SCF计算，可省略,主要得到WAVECAR波函数，可加速HSE计算速度
cp INCAR-scf INCAR
echo "scf"; time mpirun -np 16 vasp_std
rm INCAR

#HSE计算
cp INCAR-hse INCAR
echo "hse"; time mpirun -np 16 vasp_std


vaspkit -task n #根据下述说明自行选择
##  250) Generate KPOINTS Including Irreducible Kmesh and Band Edges 
##  251) Generate KPOINTS File for Hybrid Band-Structure Calculation 
##  252) Get Band-Structure for Hybrid-DFT Calculation               
##  253) Get Projected Band-Structure for Selected Atoms             
##  254) Get Projected Band-Structure for Each ELement               
##  255) Get the Sum of Projected Band-Structure for Selected Atoms  
##  256) Projected Band-Structure by Element Weight

PBE(HSE)+SOC计算能带

参照 PBE(HSE)计算能带。

在INCAR中添加如下参数：

Spin-Orbit Coupling Calculation
  ISPIN  =  2
  NELMIN =  6            (Min electronic SCF steps) 
  LSORBIT    = .TRUE.    (Activate SOC)
  GGA_COMPAT = .FALSE.   (Apply spherical cutoff on gradient field)
 # VOSKOWN    =  1        (Enhances the magnetic moments and the magnetic energies)
  LMAXMIX    =  2        (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)
  SAXIS    =  0 0 1      (Direction of the magnetic field)
  # MAGMOM   =  0 0 3    (Set this parameters manually, Local magnetic moment parallel to SAXIS, 3*NIONS*1.0 for non-collinear magnetic systems)
  NBANDS   =  32         (Set this parameters manually, 2 * number of bands of collinear-run)

注：NBAND最好为PBE(HSE)中能带数的整数倍。HSE+SOC计算流程未测试，不知道会不会成功。下面是我当初计算2D-Tl2O的HSE+SOC能带的流程，主要给出INCAR的设置。

第一步：SCF+SOC计算

Global Parameters
  ISTART = 0             (Read existing wavefunction; if there)
  ICHARG =  2            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision level)  
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not) 
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence) 
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  # NPAR   = 4           (Max is no. nodes; don't set for hybrids)

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
 # NELM   =  60           (Max electronic SCF steps)  
 # NELMIN =  4            (Min electronic SCF steps)
  EDIFF  =  1E-06        (SCF energy convergence; in eV) 
  GGA  =  PE             (PBEsol exchange-correlation)

Ionic Relaxation
 # NELMIN =  6           (Min electronic SCF steps) 
  NSW    =  0            (Max electronic SCF steps)
  IBRION =  -1           (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  EDIFFG = -0.01         (Ionic convergence; eV/AA)
  ISYM =  0              (Symmetry: 0=none; 2=GGA; 3=hybrids)

Spin-Orbit Coupling Calculation
  ISPIN  =  2
  NELMIN =  6            (Min electronic SCF steps) 
  LSORBIT    = .TRUE.    (Activate SOC)                                                           
  GGA_COMPAT = .FALSE.   (Apply spherical cutoff on gradient field)                
 # VOSKOWN    =  1        (Enhances the magnetic moments and the magnetic energies)                                                       
  LMAXMIX    =  2        (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)        
  SAXIS    =  0 0 1      (Direction of the magnetic field)                           
  # MAGMOM   =  0 0 3    (Set this parameters manually, Local magnetic moment parallel to SAXIS, 3*NIONS*1.0 for non-collinear magnetic systems)
 # NBANDS   =  32         (Set this parameters manually, 2 * number of bands of collinear-run)

得到IBZKPT的K点
能带计算K点的生成参照HSE计算

第二步：打开杂化HSE

Global Parameters
  ISTART =  1            (Read existing wavefunction; if there)
  ICHARG =  2            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision level)  
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not) 
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence) 
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  # NPAR   = 4           (Max is no. nodes; don't set for hybrids)

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  =  0.15         (Smearing value in eV; metals:0.2)
 # NELM   =  60           (Max electronic SCF steps)  
 # NELMIN =  4            (Min electronic SCF steps)
  EDIFF  =  1E-06        (SCF energy convergence; in eV) 
  GGA  =  PE             (PBEsol exchange-correlation)

Ionic Relaxation
 # NELMIN =  6           (Min electronic SCF steps) 
  NSW    =  0            (Max electronic SCF steps)
  IBRION =  -1           (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  EDIFFG = -0.01         (Ionic convergence; eV/AA)
  ISYM =  0              (Symmetry: 0=none; 2=GGA; 3=hybrids)

Spin-Orbit Coupling Calculation
  ISPIN  =  2
  NELMIN =  6            (Min electronic SCF steps) 
  LSORBIT    = .TRUE.    (Activate SOC)                                                           
  GGA_COMPAT = .FALSE.   (Apply spherical cutoff on gradient field)                
 # VOSKOWN    =  1        (Enhances the magnetic moments and the magnetic energies)                                                       
  LMAXMIX    =  2        (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6)        
  SAXIS    =  0 0 1      (Direction of the magnetic field)                           
  # MAGMOM   =  0 0 3    (Set this parameters manually, Local magnetic moment parallel to SAXIS, 3*NIONS*1.0 for non-collinear magnetic systems)
  NBANDS   =  32         (Set this parameters manually, 2 * number of bands of collinear-run)

HSE06 Calculation
  LHFCALC= .TRUE.       (Activate HF)
  AEXX   =  0.25        (25% HF exact exchange, adjusted this value to reproduce experimental band gap)
  HFSCREEN= 0.2         (Switch to screened exchange; e.g. HSE06)
  ALGO   =  Damped         (Electronic Minimisation Algorithm; ALGO=58)      
  TIME   =  0.4         (Timestep for IALGO5X)
  PRECFOCK= Normal      (HF FFT grid) 
  # NKRED    = 2        (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ)
  # HFLMAX   = 4        (HF cut-off: 4d, 6f)
  # LDIAG    = .TRUE.   (Diagnolise Eigenvalues)

注：选择读取上一步的WAVECAR可以加速这一步的计算，如果报错，可以不读取WAVECAR直接计算。

态密度计算

注：与能带计算差不多，只是不需要修改K点。也可以直接用能带计算中得到的态密度。

必要的文件：

INCAR-scf
INCAR-dos
KPOINTS
POTCAR
run_dos.sh
#!/bin/bash
cat > POSCAR <<!
Primitive Cell
  1.000000
    0.00000000000000    2.73423319845426    2.73423319845426
    2.73423319845426    0.00000000000000    2.73423319845426
    2.73423319845426    2.73423319845426    0.00000000000000
  Si
   2
DIRECT
    0.0000000000000000    0.0000000000000000    0.0000000000000000
    0.2500000000000000    0.2500000000000000    0.2500000000000000

!

cat > KPOINTS <<!
A
0
M
21 21 21
0  0  0
!

cat > INCAR-scf <<!
ISTART=0
ICHARG=2
PREC=Accurate
GGA = PE
ADDGRID =.TRUE.

# Electronic relaxation
ENCUT=500
EDIFF=1E-8
EDIFFG=-0.001

ISMEAR=0
SIGMA = 0.05
POTIM=0.20

# Other Tags
#PSTRESS=

# Write flags
LWAVE=.TRUE.
LCHARG=.TRUE.
!

cat > INCAR-dos <<!

Global Parameters
  ISTART =  1            (Read existing wavefunction; if there)
  ICHARG =  11            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision level)  
  LWAVE  = .TRUE.        (Write WAVECAR or not)
  LCHARG = .TRUE.        (Write CHGCAR or not) 
  ADDGRID= .TRUE.        (Increase grid; helps GGA convergence) 
  # LVTOT  = .TRUE.      (Write total electrostatic potential into LOCPOT or not)
  # LVHAR  = .TRUE.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
  # NELECT =             (No. of electrons: charged cells; be careful)
  # LPLANE = .TRUE.      (Real space distribution; supercells)
  # NPAR   = 4           (Max is no. nodes; don't set for hybrids)

Electronic Relaxation
  ISMEAR =  0            (Gaussian smearing; metals:1)
  SIGMA  =  0.05         (Smearing value in eV; metals:0.2)
 # NELM   =  60           (Max electronic SCF steps)  
 # NELMIN =  4            (Min electronic SCF steps)
  EDIFF  =  1E-08       (SCF energy convergence; in eV) 
  GGA  =  PE             (PBEsol exchange-correlation)
  LORBIT=11              (plot projection band need to set)
  NEDOS = 2000

Ionic Relaxation
 # NELMIN =  6           (Min electronic SCF steps) 
  NSW    =  0            (Max electronic SCF steps)
  IBRION =  -1           (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
  ISIF   =  2            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
  EDIFFG = -0.001         (Ionic convergence; eV/AA)
  #ISYM =  0              (Symmetry: 0=none; 2=GGA; 3=hybrids)

!

#自洽计算
cp INCAR-scf INCAR
echo "scf"; time mpirun -np 16 vasp_std
rm INCAR

#更换KPOINTS文件
cp INCAR-dos INCAR
echo "dos"; time mpirun -np 16 vasp_std

vaspkit -task n #根据需要选择下面的参数，参照手册说明，有些需要给出元素，个数

### 111) Total Density-of-States                                     
### 112) Projected Density-of-States for Selected Atoms              
### 113) Projected Density-of-States for Each Element                
### 114) The Sum of Projected Density-of-States for Selected Atoms   
### 115) The Sum of Projected DOS for Selected Atoms and Orbitals    
### 116) Local Density-of-States for Each Element                    
### 117) Total Density-of-States with Adjustable Smearing Width

Si的band-dos图如下：


二维材料1T-Tl2O的能带示例

PBE

1T-Tl2O的能带态密度：


1T-Tl2O的投影能带：

HSE

1T-Tl2O的能带态密度：


1T-Tl2O的投影能带：

HSE+SOC

文章作者: 天帝君豪
文章链接: http://tiandijunhao.github.io/2020/04/19/neng-dai-tu-de-ji-suan/
版权声明: 本博客所有文章除特別声明外，均采用 CC BY 4.0 许可协议。转载请注明来源 天帝君豪 !
VASP
 上一篇
Fortran运算符 Fortran运算符
Fortran运算符总结关系运算符 Fortran77 Fortran95 意 义 .EQ. == 等于 .NE. /= 不等于 .GT. > 大于 .GE. >= 大于等于 .LT. < 小
2020-04-22 Fortran学习
Fortran_learn
下一篇 
KPOINTS测试 KPOINTS测试
MathJax.Hub.Config({ tex2jax: {inlineMath: [['$', '$']]}, messageStyle: "none" }); KPOINTS 或 KSPACING 测试必要输入文件：
2020-04-18 VASP计算笔记
VASP
  目录

4617作文网宝宝姓氏起名高分取名字八字周易周易宝宝起名网站周易合作社取名周易查生辰八字周公解梦梦见火是什么意思八字算合命网上宝宝免费起名装修公司起名寓意给王姓宝宝起名字周公解梦梦见自己牙齿美白云两个字起名大全集用动物起名的广告公司周易起名宝宝起名免费袁姓鼠宝宝起名在线最新周易起名女生怎样起名四柱八字排盘算命详解周公解梦卜易居星座算命最准的网站姓杨怎么起名女儿汽车配件商店起名大全周末股票可否交易吗周公解梦地免费算命今日财运2020起名字女性周易起名取名大师安卓版下载东莞公司起名字尹姓起名女宝周公解梦梦老鼠淀粉肠小王子日销售额涨超10倍罗斯否认插足凯特王妃婚姻让美丽中国“从细节出发”清明节放假3天调休1天男子给前妻转账 现任妻子起诉要回网友建议重庆地铁不准乘客携带菜筐月嫂回应掌掴婴儿是在赶虫子重庆警方辟谣“男子杀人焚尸”国产伟哥去年销售近13亿新的一天从800个哈欠开始男孩疑遭霸凌 家长讨说法被踢出群高中生被打伤下体休学 邯郸通报男子持台球杆殴打2名女店员被抓19岁小伙救下5人后溺亡 多方发声单亲妈妈陷入热恋 14岁儿子报警两大学生合买彩票中奖一人不认账德国打算提及普京时仅用姓名山西省委原副书记商黎光被逮捕武汉大学樱花即将进入盛花期今日春分张家界的山上“长”满了韩国人？特朗普谈“凯特王妃P图照”王树国3次鞠躬告别西交大师生白宫：哈马斯三号人物被杀代拍被何赛飞拿着魔杖追着打315晚会后胖东来又人满为患了房客欠租失踪 房东直发愁倪萍分享减重40斤方法“重生之我在北大当嫡校长”槽头肉企业被曝光前生意红火手机成瘾是影响睡眠质量重要因素考生莫言也上北大硕士复试名单了妈妈回应孩子在校撞护栏坠楼网友洛杉矶偶遇贾玲呼北高速交通事故已致14人死亡西双版纳热带植物园回应蜉蝣大爆发男孩8年未见母亲被告知被遗忘张立群任西安交通大学校长恒大被罚41.75亿到底怎么缴沈阳一轿车冲入人行道致3死2伤奥运男篮美国塞尔维亚同组周杰伦一审败诉网易国标起草人：淀粉肠是低配版火腿肠外国人感慨凌晨的中国很安全男子被流浪猫绊倒 投喂者赔24万杨倩无缘巴黎奥运男子被猫抓伤后确诊“猫抓病”春分“立蛋”成功率更高？记者：伊万改变了国足氛围奥巴马现身唐宁街 黑色着装引猜测

4617作文网 XML地图 TXT地图 虚拟主机 SEO 网站制作 网站优化