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WAVECAR比CHGCAR准确 有WAVECAR了很多东西都就都有了 所以HSE 的非自洽用普通的非自洽都只用 WAVECAR 就可以了。

Hi, everyone, Recently, I want to calculate the static dielectric constant of one 2D material, according to the VASP manual, http://cms.mpi.univie.ac.at/wiki/index.php/Dielectric_properties_of_SiC#The_independent-particle_picture I get the MACROSCOPIC STATIC DIELECTRIC TENSOR (including l ...

精听时请选择政治经济类的新闻材料，比如CNN Student News,BBC,The Economist等，所有的听力材料必须带有完整的听力文本。不推荐将美剧电影等娱乐性节目作为听力训练材料。 听力训练是一个系统工程，一定做好规划，不能三天打鱼两天晒网，选好了材料之后一定要坚持下去，不能东一篇西一篇，今天听CNN明天听BBC ...

A proper choice of pseudopotentials is a pre-requisite for any successful calculation. You should always test pseudopotentials on simple systems before trusting them! Those that fit your needs in terms of transferability and computational efficiency, for the calculati ...

优化过程省略不写了，就是选择出合适的赝势，k-点网格，Ecut等。 第一步建立*.scf.in文件， 运行pw.x *.scf.in *.scf.out生成后面计算所需的波函数； 此步计算后会生成一个*.scf.out文件。 第二步建立*.ph.in文件， 运行ph.x *.ph.in *.ph.out生成选定q网格点下的动 ...

Recently, it has been shown that placing 2D semiconductors on hexagonal boron nitride (h-BN) can yield a drastic improvement in their corresponding carrier mobilities. As a layered material with the honeycomb lattice crystal structure, the layered h-BN has advantages ...