本教程介绍基于VASP的 的完整 BSE 计算流程以单层 MoSe2为例从基态自洽场出发经 GW 准粒子修正至 BSE 激子求解最终通过VaspBandUnfolding的 bseplot 功能实现倒空间与实空间激子可视化。涵盖 INCAR 参数详解、关键文件生成逻辑及常见报错处理适用于二维材料激子效应的入门级研究。VaspBandUnfolding软件安装下载链接https://github.com/QijingZheng/VaspBandUnfolding/tree/master安装依赖pip install -r requirements.txt# optionalpip install -r requirements-optional.txt解压后安装git clone https://github.com/QijingZheng/VaspBandUnfoldingcd VaspBandUnfoldingpip install .或直接安装pip install githttps://github.com/QijingZheng/VaspBandUnfolding结构文件准备,POSCAR如下Mo Se1.000000000000003.3199999999999998 0.0000000000000000 0.0000000000000000-1.6599999999999999 2.8752043405643399 0.00000000000000000.0000000000000000 0.0000000000000000 20.0000000000000000Mo Se1 2Direct0.6666666666666643 0.3333333333333357 0.50000000000000000.3333333333333357 0.6666666666666643 0.41645739178619470.3333333333333357 0.6666666666666643 0.5835426082138053通过VASPKIT生成模版INCAR默认INCAR,生成WEVACAR和CHGCAR,也可用来读取NBANDSGlobal ParametersISTART 1 (Read existing wavefunction, if there)ISPIN 1 (Non-Spin polarised DFT)# ICHARG 11 (Non-self-consistent: GGA/LDA band structures)LREAL .FALSE. (Projection operators: automatic)# ENCUT 400 (Cut-off energy for plane wave basis set, in eV)# PREC Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)LWAVE .TRUE. (Write WAVECAR ornot)LCHARG .TRUE. (Write CHGCAR ornot)ADDGRID .TRUE. (Increase grid, helps GGA convergence)LASPH .TRUE. (Give more accurate total energies and band structure calculations)PREC Accurate (Accurate strictly avoids any aliasing or wrap around errors)# LVTOT .TRUE. (Write total electrostatic potential into LOCPOT ornot)# LVHAR .TRUE. (Write ionic Hartree electrostatic potential into LOCPOT ornot)# NELECT (No. of electrons: charged cells, be careful)# LPLANE .TRUE. (Real space distribution, supercells)# NWRITE 2 (Medium-level output)# KPAR 2 (Divides k-grid into separate groups)# NGXF 300 (FFT grid mesh density for nice charge/potential plots)# NGYF 300 (FFT grid mesh density for nice charge/potential plots)# NGZF 300 (FFT grid mesh density for nice charge/potential plots)Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08step2可跳过step3即GW过程Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08GW Calculation including LWANNIER90 TAGALGO GW0LSPECTRAL .TRUE.NOMEGA 60NEDOS 2000NELM 1 (1-G0W0, 4-GW0)NBANDS (Take the same number of bands in the previous step)# LWANNIER90 .TRUE. (Switches on the interface between VASP and WANNIER90)ALGO GW0指定执行 G0W0 计算单次 GW 修正不自洽更新 QP 能量。VASP 6.3 建议改用 ALGO EVGW0功能相同。NELM 1GW 迭代步数。LSPECTRAL .TRUE.使用全频域的 谱函数法 计算 GW 自能。NOMEGA频率网格点数。用于计算屏蔽库仑相互作用 W(ω) 的复频率积分。只在 GW 步骤必需BSE 步骤保留此值以读取前一步的 WFULL 文件。step4Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08BSE CalculationALGO BSENBANDSO 4NBANDSV 4ALGOBSEBethe-Salpeter 方程求解器。进入 VASP 的 BSE 模块求解电子-空穴对的本征值问题。NBANDSOBSE 活性价带数。4 包含最高 4 个价带参与激子形成。NBANDSVBSE 活性导带数。4 包含最低 4 个导带参与激子形成。准备好KPOINTS和POTCARK-Spacing Value to Generate K-Mesh: 0.0400Gamma12 12 10.0 0.0 0.0在默认INCAR中添加NBANDS 144LOPTICS .TRUE.ISYM 0NBANDS可先不加或根据以往自洽OUTCAR中查找然后取2-5倍完成计算后即可获得LOCPOT WAVEDER 和WAVECAR 等文件然后将INCAR.step3复制为INCAR并加入ISYM 0NBANDS 144然后运行GW计算这一步会比较耗时完成计算后生成W.tmp和 WFULL.tmp文件供BSE流程读取此时将INCAR.step4复制为INCAR并加入NOMEGA 60ANTIRES 0LHARTREE .TRUE.LADDER .TRUE.LTRIPLET .FALSE.LORBIT 11OMEGAMAX 6NBSEEIG10ISYM 0NBANDS 144LHARTREE包含 Hartree/exchange 项。这是电子-空穴交换相互作用排斥项源于 Pauli 不相容原理。LADDER包含直接相互作用ladder 图。这是屏蔽库仑吸引项导致激子束缚。ANTIRES反共振项处理。0 仅保留共振项忽略反共振项简化计算。LTRIPLET三重态激子开关。.FALSE. 只计算单重态singlet。OMEGAMAX求解激子能量的上限 eV。NBSEEIG输出到 BSEFATBAND 的激子本征态数。10 前 10 个激子。没有这个参数 VASP 不写 BSEFATBAND。然后继续执行VASP计算完成计算最后可生成BSEFATBAND文件使用bseplot 命令绘制第一布里渊区里的投影bseplot bz --input BSEFATBAND --poscar POSCAR --exciton 1绘制实空间bseplot realspace \ --bsefatband BSEFATBAND \ --wavecar WAVECAR \ --poscar POSCAR \ --exciton 1 \ --hole 0.5,0.5,0.5 \ --supercell 12 12 1生成文件如下使用VESTA打开
VASP GW+BSE计算激子和可视化
发布时间：2026/6/27 5:52:30
本教程介绍基于VASP的 的完整 BSE 计算流程以单层 MoSe2为例从基态自洽场出发经 GW 准粒子修正至 BSE 激子求解最终通过VaspBandUnfolding的 bseplot 功能实现倒空间与实空间激子可视化。涵盖 INCAR 参数详解、关键文件生成逻辑及常见报错处理适用于二维材料激子效应的入门级研究。VaspBandUnfolding软件安装下载链接https://github.com/QijingZheng/VaspBandUnfolding/tree/master安装依赖pip install -r requirements.txt# optionalpip install -r requirements-optional.txt解压后安装git clone https://github.com/QijingZheng/VaspBandUnfoldingcd VaspBandUnfoldingpip install .或直接安装pip install githttps://github.com/QijingZheng/VaspBandUnfolding结构文件准备,POSCAR如下Mo Se1.000000000000003.3199999999999998 0.0000000000000000 0.0000000000000000-1.6599999999999999 2.8752043405643399 0.00000000000000000.0000000000000000 0.0000000000000000 20.0000000000000000Mo Se1 2Direct0.6666666666666643 0.3333333333333357 0.50000000000000000.3333333333333357 0.6666666666666643 0.41645739178619470.3333333333333357 0.6666666666666643 0.5835426082138053通过VASPKIT生成模版INCAR默认INCAR,生成WEVACAR和CHGCAR,也可用来读取NBANDSGlobal ParametersISTART 1 (Read existing wavefunction, if there)ISPIN 1 (Non-Spin polarised DFT)# ICHARG 11 (Non-self-consistent: GGA/LDA band structures)LREAL .FALSE. (Projection operators: automatic)# ENCUT 400 (Cut-off energy for plane wave basis set, in eV)# PREC Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)LWAVE .TRUE. (Write WAVECAR ornot)LCHARG .TRUE. (Write CHGCAR ornot)ADDGRID .TRUE. (Increase grid, helps GGA convergence)LASPH .TRUE. (Give more accurate total energies and band structure calculations)PREC Accurate (Accurate strictly avoids any aliasing or wrap around errors)# LVTOT .TRUE. (Write total electrostatic potential into LOCPOT ornot)# LVHAR .TRUE. (Write ionic Hartree electrostatic potential into LOCPOT ornot)# NELECT (No. of electrons: charged cells, be careful)# LPLANE .TRUE. (Real space distribution, supercells)# NWRITE 2 (Medium-level output)# KPAR 2 (Divides k-grid into separate groups)# NGXF 300 (FFT grid mesh density for nice charge/potential plots)# NGYF 300 (FFT grid mesh density for nice charge/potential plots)# NGZF 300 (FFT grid mesh density for nice charge/potential plots)Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08step2可跳过step3即GW过程Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08GW Calculation including LWANNIER90 TAGALGO GW0LSPECTRAL .TRUE.NOMEGA 60NEDOS 2000NELM 1 (1-G0W0, 4-GW0)NBANDS (Take the same number of bands in the previous step)# LWANNIER90 .TRUE. (Switches on the interface between VASP and WANNIER90)ALGO GW0指定执行 G0W0 计算单次 GW 修正不自洽更新 QP 能量。VASP 6.3 建议改用 ALGO EVGW0功能相同。NELM 1GW 迭代步数。LSPECTRAL .TRUE.使用全频域的 谱函数法 计算 GW 自能。NOMEGA频率网格点数。用于计算屏蔽库仑相互作用 W(ω) 的复频率积分。只在 GW 步骤必需BSE 步骤保留此值以读取前一步的 WFULL 文件。step4Electronic RelaxationISMEAR 0SIGMA 0.05EDIFF 1E-08BSE CalculationALGO BSENBANDSO 4NBANDSV 4ALGOBSEBethe-Salpeter 方程求解器。进入 VASP 的 BSE 模块求解电子-空穴对的本征值问题。NBANDSOBSE 活性价带数。4 包含最高 4 个价带参与激子形成。NBANDSVBSE 活性导带数。4 包含最低 4 个导带参与激子形成。准备好KPOINTS和POTCARK-Spacing Value to Generate K-Mesh: 0.0400Gamma12 12 10.0 0.0 0.0在默认INCAR中添加NBANDS 144LOPTICS .TRUE.ISYM 0NBANDS可先不加或根据以往自洽OUTCAR中查找然后取2-5倍完成计算后即可获得LOCPOT WAVEDER 和WAVECAR 等文件然后将INCAR.step3复制为INCAR并加入ISYM 0NBANDS 144然后运行GW计算这一步会比较耗时完成计算后生成W.tmp和 WFULL.tmp文件供BSE流程读取此时将INCAR.step4复制为INCAR并加入NOMEGA 60ANTIRES 0LHARTREE .TRUE.LADDER .TRUE.LTRIPLET .FALSE.LORBIT 11OMEGAMAX 6NBSEEIG10ISYM 0NBANDS 144LHARTREE包含 Hartree/exchange 项。这是电子-空穴交换相互作用排斥项源于 Pauli 不相容原理。LADDER包含直接相互作用ladder 图。这是屏蔽库仑吸引项导致激子束缚。ANTIRES反共振项处理。0 仅保留共振项忽略反共振项简化计算。LTRIPLET三重态激子开关。.FALSE. 只计算单重态singlet。OMEGAMAX求解激子能量的上限 eV。NBSEEIG输出到 BSEFATBAND 的激子本征态数。10 前 10 个激子。没有这个参数 VASP 不写 BSEFATBAND。然后继续执行VASP计算完成计算最后可生成BSEFATBAND文件使用bseplot 命令绘制第一布里渊区里的投影bseplot bz --input BSEFATBAND --poscar POSCAR --exciton 1绘制实空间bseplot realspace \ --bsefatband BSEFATBAND \ --wavecar WAVECAR \ --poscar POSCAR \ --exciton 1 \ --hole 0.5,0.5,0.5 \ --supercell 12 12 1生成文件如下使用VESTA打开
