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Questions related from Yongheng Li
Hi, everyone Is there any code or script to convert ShengBTE format FC2 and FC3 to alamode format? I know alamode format force constant can be converted into ShengbTE format，which can be searched...
14 June 2022 8,486 0 View
As we all know, VASP or other DFT calculation can give equilibrium position of the atom easily after optimization. However, if you use lammps, we should use supercell. Can lammps output the...
23 October 2021 5,859 2 View
Usually, we can use non-analytical term correction to get LO-TO spliting when we calculate phonon dispersion. I am confused that how to distinguish long range force and short range force constant...
16 May 2021 511 0 View
For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...
21 February 2021 4,644 4 View
I would like to verify if there is RMU in my calculation. I found that CRUSH has been used in article. However, I can not search this software. Is there someone who can help me get this software...
25 November 2020 2,430 2 View
I am looking for PbTiO3 single crystal sample. Is there someone to give some advice where I can find? I cannot acquire from commercial store. I am looking forward to your good idea, such as which...
01 January 1970 2,393 2 View
The thermal conductivity can be calculated with MD or DFT(Boltzman transport equation, etc.). Does MD simulation includes isotopic effect on themral conductivity?
01 January 1970 1,966 2 View
