jacobi预处理代码（能带反折叠后处理）

jacobi预处理代码（能带反折叠后处理）# Instruction and possible options./vaspbaum -h# generate supercell K-point that primitive k-point along high symmetry path is folded into.Prepare KPOINTS_PC : k-point path of primitive Brillouin zone (BZ) that to be unfolded ontoPrepare POSCAR_PC : primitive cell lattice information (VASP POSCAR format)Prepare POSCAR_SC : Super cell lattice information (VASP POSCAR format)run "vaspbaum" : vaspbau

VASP官方能带反折叠bands4vasp程序教程

BAnd Unfolding Machinery for VASP output (VASP-BAUM). VASPBAUM is written for the post-processing purpose of the VASP outputs i.e. WAVECAR the Bloch wavefunction information. VASPBAUM can computeband structure unfolding via k-projection method[See described in Phys. Rev. B 85 085201 (2012).] In additionCircular dichroismalso can be evaluated.

VASPBAUM编译安装：

# Serial version : set MPI_USE = NO in makefilemake vaspbaum.serial or make# Multicore version : set MPI_USE = YES in makefilemake vaspbaum.mpi or make

VASPBAUM使用示范：

# Instruction and possible options./vaspbaum -h
# generate supercell K-point that primitive k-point along high symmetry path is folded into.Prepare KPOINTS_PC : k-point path of primitive Brillouin zone (BZ) that to be unfolded ontoPrepare POSCAR_PC : primitive cell lattice information (VASP POSCAR format)Prepare POSCAR_SC : Super cell lattice information (VASP POSCAR format)run "vaspbaum" : vaspbaum -set_unfoldKPOINTS_SC file will be generated --> copy KPOINTS_SC into KPOINTS to calculate WAVECAR
# run unfoldingOnce you generated "WAVECAR" with KPOINTS_SCrun "vaspbaum" to unfold: vaspbaum -unfold -nosoc -sigma 0.10 -nediv 4000 -norm T -ef -1.2 For example -nosoc : without SOC (if SOC set -soc) -nediv : division of energy window for spectral function -norm : normalize wavefunction -ef : set Fermi level-sigma : full width at half maximum for the Lorenztian line shape function (used for smearing of spectral function)

VASPBAUM程序下载：

https://github.com/Infant83/VASPBAUM