标题: 微扰密度泛函计算声子谱，得不到band.yaml文件，求指点 [打印本页] 作者Author: wmg166 时间: 2024-2-17 12:32 标题: 微扰密度泛函计算声子谱，得不到band.yaml文件，求指点 Pt 和 Ti 的化合物，2 2 2 扩胞后这样：
generated by phonopy
1.0
10.1501998901999997 0.0000000000000000 0.0000000000000000
0.0000000000000000 17.3822002409999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.9001998901999997
Pt Ti
128 96
POSCAR-unitcell如附图1。VASP结合Phonopy计算声子谱，微扰密度泛函方法(DFPT)，计算结束后运行phonopy --fc vasprun.xml得到FORCE_CONSTANTS文件，运行phonopy --dim 2 2 2 -c POSCAR-unitcell band.conf得到band.yaml文件。 准备band.conf文件，如附图2
运行phonopy --dim 2 2 2 -c POSCAR-unitcell band.conf得不到band.yaml文件。出现提示：
"band.conf" was read as phonopy configuration file.
Crystal structure was read from "POSCAR-unitcell".
Unit of length: angstrom
Band structure mode
Settings:
Force constants symmetrization: on
Supercell: [2 2 2]
Spacegroup: Pbcm (57)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force constants are read from "FORCE_CONSTANTS".
Number of atoms in supercell (224) is not consistent with the matrix shape of
force constants (28, 28) read from FORCE_CONSTANTS.
Please carefully check DIM, FORCE_CONSTANTS, and POSCAR-unitcell.