FC_SYMMETRY = .TRUE. 运行phonopy --dim 2 2 2 -c POSCAR-unitcell band.conf得到FORCE_CONSTANTS和band.yaml文件。 运行phonopy-bandplot --gnuplot > band.dat得到可用Origin画图的band.dat文件。 注意:如果想要直接出图,可以运行phonopy -c POSCAR-unitcell band.conf -p -s,之后会得到band.pdf文件等,里...
ATOM_NAME = Ga N DIM = 5 5 1 BAND = 0.0 0.0 0.0 0.333 0.333 0.0 0.5 0.0 0.0 0.0 0.0 0.0 BAND_LABELS = G K M G FORCE_CONSTANTS = READ FC_SYMMETRY = .TRUE. ATOM_NAME 对应你的 POSCAR 里面的元素名。 DIM 是你刚才扩胞的倍数。 BAND 是高对称点的坐标,三个坐标为一组,分别代表 XYZ...
(--fc-symmetry), and no need to specify a number. Experimental support to parse Quantum ESPRESSO q2r.x output from python script.Nov-8-2017: Version 1.12.2Command option parser of the phonopy tools is replaced from optparse to argparse. The behaviours of -f, --fz, and --fc options ...
We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your results more quickly Cancel Create saved search Sign in Sign up Reseting focus {...
init_lapw -b -s symmetry -numk 200 run_lapw -p -fc 0.1 -it -noHinv 5. 得到.scf files後再用phonopy 產生 FORCE SET 6. 設置phonopy 的band.conf計算dispersion relation DIM = 2 2 2 BAND =0.5 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 BAND_LABELS=(0.5,0,0) (0,0,0) (0.5,0,0) 我...
7.002 7.002 23.122 Lattice Angles: 90.000 90.000 120.000 Volume: 981.748 Density (g/cm3): 1.464 Space Group: 162 Point Group: 20 [ D3d ] International: P-31m Symmetry Operations: 12 Symmetry Accuracy: 0.1E-04 +---+ 依然保持原有的对称性,因此可以用来计算声子谱。 力常数计算 如之前所说的力...
phonopy --fc vasprun.xml --hdf5 生成mash.yaml或mash.hdf5文件: phonopy --dim="6 6 3" --readfc --hdf5 --fc-symmetry --mesh="1 1 1" --eigenvectors 使用phono3py软件进行三阶力常数文件的计算。具体计算流程可以参考VASP+phono3py:快速计算晶格热导率 ...
The obtainedFORCE_CONSTANTSandPOSCAR_unitcellcan be used in phonopy using--readfcoption for more advanced calculations. # phonopy --dim="2 2 2" --readfc -c POSCAR_unitcell band.conf Python API Simple python API fully compatible with phonopy. ...
As a result, FC_SYMMETRY became a Boolean, i.e., FC_SYMMETRY = .TRUE. (--fc-symmetry), and no need to specify a number. Experimental support to parse Quantum ESPRESSO q2r.x output from python script. Nov-8-2017: Version 1.12.2 Command option parser of the phonopy tools is repla...
导入锗的结构,在菜单栏中选择 File | Import。遵循下列路径 structures/metals/pure metals 选中 Ge.xsd。将其转换为原胞,使得计算速度加快。从菜单栏中选择Build | Symmetry | Primitive Cell。接下来优化锗的几何机构。 菜单栏中选择 Modules | CASTEP | Calculation。