输入文件: 计算结束后,使用phonopy --fc vaspru.xml得到Force constants文件,然后执行phonop -p --factor=521.471 band.conf和phonopy-bandplot --gnuplot > phononband.dat得到最后的声子色散关系。
末尾参数需要与你开始的设置一致。如果一切顺利,文件夹中出现FORCE_CONSTANTS_3RD。完成。 可能出现的报错: 1.找不到力文件。修改最后一步的find命令,看你的文件名是否与例子的格式一致。 2.运算停止并提示thirdorder_espresso.py的第550行数组大小不匹配。是因为没读取到力的数据,检查.in文件中的两个.true参数有...
phonopy --fc vasprun.xml”，这个时候就会生成一个FORCE_CONSTANTS的文件。然后我需要把FORCE_CONSTANTS...
类似于：force constants are in Kcal·mol-1·Å-2for bonds and in Kcal·mol-1·rad-2 for...
在下文中一共展示了Phonopy.symmetrize_force_constants方法的1个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的Python代码示例。 示例1: read_vasp ▲点赞 9▼ # 需要导入模块: from phonopy import Phonopy [as 别名]# 或者: from phonopy....
# 需要导入模块: from phonopy import Phonopy [as 别名]# 或者: from phonopy.Phonopy importproduce_force_constants[as 别名]defobtain_eigenvectors_from_phonopy(structure, q_vector, NAC=False):# Checking dataforce_atoms_file = structure.get_force_set().item(0)["natom"] ...
Thus the interpretation and comparison of force-constants obtained by different co-ordinate analyses present difficulties, which naturally increase with molecular complexity.doi:10.1038/188485a0S. J. CYVINN. B. SLATERNatureCyvin SJ, Slater NB (1960) Nature 188(4749):485 View Article...
force_constants[1] print(f"fc2: {fc2.shape}") # -> fc2: (8, 8, 3, 3) print(f"fc3: {fc3.shape}") # -> fc3: (8, 8, 8, 3, 3, 3) Dependency numpy>=1.17.0 alm License symfc-alm is released under a BSD 3-clause license. Installation conda create -n symfc-alm ...
力常数模型3) planar force-constant model 面间力常数模型 1. A planar force-constant model is developed to calculate the longitudinal phonons propagating in the [0001]direction in wurtzite GaN and AIN. 用面间力常数模型计算了(0001)方向纤锌矿结构GaN与AIN的纵向振动特性。4...
Thanks. I will review this. Just to mention, thestore_force_constantsparameter was referring to the schema and not the file. Should maybe be made clearer in the documentation. Thanks for pointing that out. I've updated the documentation to clarify that it refers to controlling whether the for...