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...
Google Share on Facebook Hooke's law (redirected fromForce constant) Thesaurus Encyclopedia Hooke's law (hʊks) n (General Physics) the principle that the stress imposed on a solid is directly proportional to the strain produced, within the elastic limit ...
It deals with the force constants of CdGeP 2 Contained Elements: Cd-Ge-P Parent documents: SpringerMaterials home Volume III/44Fdoi:10.1007/978-3-642-28531-8_21U. RsslerSpringer Berlin Heidelberg
IN previous paperswe have described measurements on the ultra-violet absorption spectrum of carbon suboxide, and have attempted to calculate the force constants of the linkages in this molecule from the measured normal vibration frequencies. A potential function was employed involving four constants, ...
Force constants for NH4+ and ND4+ 来自 国家科技图书文献中心 喜欢 0 阅读量: 19 作者: S Sundaram 摘要: Normal coordinate analysis, forXY4‐type molecules ofTdsymmetry, has been carried out by the WilsonFG‐matrix method. Following Dennison, using the spectral data on NH4+and ND4+, the ...
VASP算声子谱运行完不出FORCE_CONSTANTS已有2人参与 输入phonopy -f vasprun.xml后出现 没有生成 FORCE_CONSTANTS,怎么回事,下面是出现的东烯 /vol-th/home/qi/yhl/2/anaconda/lib/python2.7/site-packages/phonopy/atoms.py:17: FutureWarning: comparison to `None` will result in an elementwise object compa...
The general quadratic force constants, coriolis coupling constants and mean amplitudes of vibration have been evaluated for InCl6 3- using recent vibrational data. The results are employed to study the trend of variation in the isoelectronic sequences e.g. InCl6 3-, SnCl6 2- and SbCl6 −...
Force constants and dipole moment derivatives were calculated for the symmetric stretching and asymmetric stretching and bending vibrational modes for the silane molecule. The orbital exponents of small basis sets of Slater orbitals were optimized for silane in several geometrical configurations. It was de...
Bond lengths, force constants and interaction constants in the polyacetylenes and cumulenes 来自 ResearchGate 喜欢 0 阅读量: 15 作者:HC Longuethiggins,FH Burkitt 摘要: No abstract available 关键词:Bone Marrow Proteins Role activate Apoptosis 骨髓 蛋白质类 角色 脱噬作用 ...