VASP-INCAR参数设置

1.结构优化(Opt)SYSTEM=optISTART=0INIWAV=1ICHARG=2ISPIN=2LREAL=AutoENCUT=400PREC=highNSW=600NELM=60IBRION=2ISIF=2POTIM=0.1ALGO=FastLVDW=.TRUE.EDIFF=1E-5EDIFFG=1E-4or-0.05#体系需计算TS时，全部结构优化EDIFFG均设置为-0.05ISMEAR=0SIGMA=0.2LCHARG=.FALSE.LWAVE=.FALSE.2.过渡态搜索(TS):计算时先进行低精度计算，再进行高精度计算SYSTEM=TSISTART=0INIWAV=1ICHARG=2ISPIN=2LREAL=AutoENCUT=400PREC=highNSW=600NELMIN=6IBRION=3or1#过渡态计算低精度为3，高精度为1ISIF=2POTIM=0.01ALGO=FastLVDW=.TRUE.EDIFF=1E-5EDIFFG=-1or-0.05#过渡态计算低精度为-1，高精度为-0.05ISMEAR=0SIGMA=0.05LCHARG=.FALSE.LWAVE=.FALSE.IMAGES=8#TS专属设置SPRING=-5#TS专属设置LCLIMB=.TRUE.#TS专属设置3.频率计算(freq):SYSTEM=freqISTART=0ICHARG=2ISPIN=2LREAL=AutoENCUT=400PREC=highNSW=600NELM=60IBRION=5#freq专属设置ISIF=2POTIM=0.01ALGO=FastLVDW=.TRUE.NFREE=2#freq专属设置EDIFF=1E-5EDIFFG=1E-4ISMEAR=0SIGMA=0.2LCHARG=.FALSE.LWAVE=.FALSE.