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POTCAR O
- VASP计算POTCAR赝势文件 主要用于分子结构计算模拟(POTCAR of oxygen The projector augmented wave (PAW) potentials was employed and the energy cutoff of 400 eV was used. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) function was adopte