WebShengBTE. Clone. Solver of the Boltzmann transport equation for phonons. Outputs the lattice thermal conductivity and related variables. source: master. Filter files. Files. Having … WebMar 29, 2024 · 其实吉布斯自由能的计算和之前热膨胀系数计算过程是一样的 bash+VASP+phonopy自动计算材料热膨胀系数等压热熔等 。. 为了让读者对吉布斯自由能有更深入的理解，笔者将吉布斯自由与振动频率的关系，吉布斯自由与霍尔姆兹自由能之间的关系列出如下：. 吉布斯 ...

wxmwy/ShengBTE: This is a GPU optimized version of ShengBTE. - GitHub

WebApr 11, 2024 · shengBTE计算热导率数值不对的可能原因. 1.采用的2阶力常数FORCE_CONSTANT中超胞内原子排序不是按照ucatom*sc_z*sc_y*sc_x排列；力常数文件与control文件中原胞内原子次序是否一致；. 3.使用QE利用phonopy计算得到的FORCE_CONSTANT文件中，单位需要转换，不能直接利用shengBTE计算 ... WebShengBTE is a software package for solving the Boltzmann Transport Equation for phonons. Its main purpose is to compute the lattice contribution to the thermal conductivity of bulk … goldy\\u0027s liquor east rockaway ny

Phonopy源码剖析读取Vasp等软件的输出文件_vasp处理dos的源代 …

WebThe TDEP package is a collection of tools for finite temperature lattice dynamics. Features include, but are not limited to temperature dependent phonon frequencies, anharmonic … WebFourthorder. In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions … WebThe thermal conductivity from TDEP directly is 2.77 W/mK while the result from ShengBTE is 0.8 W/mK (Both of them use ITA, and use the same 2nd and 3rd force constant (I think … goldy\u0027s landscaping inc