[toc]

最小原胞结构

Si的最小原胞结构

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Generated by VASPKIT code
 1.000000
    3.8204979387509157    0.0000000000000000    0.0000000000000000
    1.9102489693754583    3.3086482700643773    0.0000000000000000
    1.9102489693754583    1.1028827566881259    3.1194235044315475
   Si
     2
Selective Dynamics
Direct
    0.0000000000000000    0.0000000000000000    0.0000000000000000    T  T  T    Si001
    0.2500000000000000    0.2500000000000000    0.2500000000000000    T  T  T    Si002

扩胞：2x2x2

采用 vaspkit 扩胞

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echo -e "401\n1\n2 2 2" | vaspkit

.
├── POSCAR
├── SUPERCELL_222.vasp
└── TRANSMAT

0 directories, 3 files

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mv TRANSMAT TRANSMAT.in

准备VASP声子计算输入文件

• 声子PH计算的INCAR

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echo -e "101\nPH" | vaspkit

.
├── INCAR
├── POSCAR
├── SUPERCELL_222.vasp
└── TRANSMAT.in

0 directories, 4 files

• 生成QPOINTS、POTCAR

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echo -e "303" | vaspkit
cp KPATH.in QPOINTS

├── HIGH_SYMMETRY_POINTS
├── INCAR
├── KPATH.in
├── POSCAR
├── POTCAR
├── PRIMCELL.vasp
├── QPOINTS
├── SUPERCELL_222.vasp
├── SYMMETRY
└── TRANSMAT.in

0 directories, 10 files

• 生成KPOINTS

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cp  POSCAR POSCAR-unitcell
cp  SUPERCELL_222.vasp POSCAR
echo -e "102\n2\n0.04" | vaspkit

.
├── HIGH_SYMMETRY_POINTS
├── INCAR
├── KPATH.in
├── KPOINTS
├── POSCAR
├── POTCAR
├── PRIMCELL.vasp
├── QPOINTS
├── SUPERCELL_222.vasp
├── SYMMETRY
└── TRANSMAT.in

0 directories, 11 files

VASP计算声子信息

• 执行VASP计算

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mpirun -np 4 vasp_std

.
├── CHG
├── CHGCAR
├── CONTCAR
├── DOSCAR
├── DYNMAT
├── EIGENVAL
├── HIGH_SYMMETRY_POINTS
├── IBZKPT
├── INCAR
├── KPATH.in
├── KPOINTS
├── OSZICAR
├── OUTCAR
├── PCDAT
├── POSCAR
├── POSCAR-unitcell
├── POTCAR
├── PRIMCELL.vasp
├── QPOINTS
├── REPORT
├── SUPERCELL_222.vasp
├── SYMMETRY
├── TRANSMAT.in
├── WAVECAR
├── XDATCAR
├── vaspout.h5
└── vasprun.xml

0 directories, 27 files

后处理

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echo -e "95\n952\n1" | vaspkit

PHONON_BAND.dat

REFORMATTED_PHONON_BAND.dat

参考

[1] https://zhuanlan.zhihu.com/p/1983658094702641596