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使用phonopy -t mesh.conf产生 thermal_properties.yaml, 并将其命名为thermal_properties.yaml--5；同样操作完成剩余其它，然后分别命名为thermal_properties.yaml--i; 刚开始学习VASP+Phonopy计算热力学性质，已经计算得到了不同温度条件下的F、S、Cv等热力学性质,但是看phonopy说明书中还可以通过phonopy+QHA方法计算得到随温度变化的体弹性模量、吉布斯. 今天我们简单描述采用phonopy通过准谐函数近似的方法计算一定压强下的热学性质，包括自由能，熵，焓，热容，以及热膨胀系数。
用vasp和phonopy-qha计算热膨胀系数看了官网的示例文件也看了一些网上流传的教程，对于其中的细节还是有一些疑问：1. 对原始晶格进行优化之后再进行不同程度的晶格缩放，然 ...,. 本文介绍了如何使用脚本结合QHA方法、VASP和phonopy软件来计算材料的热膨胀系数、热容和格林奈森参数。 计算过程中涉及修改结构文件的缩放系数，进行不同体积下的声子计算，. In each of those you will find three input files
Geometry.in , phonopy.in, and aims.in
使用软件： VASP，phonopy 下载phonopy官方文件中 Al-QHA 的example 官方例子中只将缩放系数1改变为0.95，而分数坐标没有发生变化，可以认为在第一次晶格优化以后，通过改变缩放系数改变晶. By increasing temperature, the volume dependence of phonon free energy changes, then the equilibrium volume at temperatures changes This is considered as thermal expansion under this.
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