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内容:什么是VASP、优点、主要输入文件
一
VASP is acomplex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and aplane wave basis set. The approach imple-mentedin VASP is based on the (?nite-temperature) local-density approximation with the free energy as variationa l quantity and anexact evaluationof the instantaneous electronic ground state at each MD time step .
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二
计算的体系十余第一行元素和过渡金属;体系计算快;基于Linux/Unix等平行计算;自动对称分析;加速收敛
三
一个最简单的VASP计算体系,应该包括四个输入文件:
INCAR(计算细节);POSCAR(体系坐标);POTCAR(赝势);KPONITS(k空间描述)。
吉宗威
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