CALYPSO软件介绍以及地址 - 第一性原理 (First Principle) - 计算化学公社
05 November 2024 admin
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calypso是结构预测软件，是用来进行结构预测的。它和vasp的关系，说的简单一点，就是为了生成能量最低最合理的一系列vasp的初始结构POSCAR文件，然后在进行相关的计算。当然，calypso不止能和vasp连用，还可以和gaussain、SIESTA、GULP、PWSCF、CASTEP、CP2K、DFTB+、LAMMPS等联合使用，是一款比较强大的结构 ...
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