vasp做分子動力學的好處，由於vasp是近些年開發的比較成熟的軟體，在做電子scf速度方面有較好的優勢。缺點：可選系綜太少。儘管如此，對於大多數有關分子動力學的任務還是可以勝任的。主要使用的系綜是 NVT 和 NVE。下面我將對主要參數進行介紹！
一般做分子動力學的時候都需要較多原子，一般都超過100個。當原子數多的時候，k點實際就需要較少了。有的時候用一個k點就行，不過這都需要嚴格的測試。通常超過200個原子的時候，用一個k點，即Gamma點就可以了。
INCAR
EDIFF 一般來說，用1E-4 或者1E-5都可以，這個參數只是對第一個離子步的自洽影響大一些，對於長時間的分子動力學的模擬，精度小一點也無所謂，但不能太小。
IBRION=0 分子動力學模擬
IALGO=48 一般用48，對於原子數較多，這個優化方式較好。
NSW=1000 多少個時間步長。
POTIM=3 時間步長,單位fs, 通常1到3.
ISIF=2 計算外界的壓力.
NBLOCK= 1 多少個時間步長，寫一次CONTCAR，CHG和CHGCAR，PCDAT.
KBLOCK=50 NBLOCK*KBLOCK 個步長寫一次 XDATCAR.
ISMEAR=-1 費米迪拉克分布.
SIGMA =0.05 單位:電子伏
NELMIN=8 一般用6到8, 最小的電子scf數.太少的話,收斂的不好.
LREAL=A
APACO=10 徑向分布函數距離, 單位是埃.
NPACO=200 徑向分布函數插的點數.
LCHARG=F 儘量不寫電荷密度,否則CHG文件太大.
TEBEG=300 初始溫度.
TEEND=300 終態溫度。不設的話，等於TEBEG.
SMASS -3 NVE ensemble;-1 用來做模擬退火。大於0 NVT 系綜。
This file determines the kind of job which VASP will perform; single point energy calculation (SPE), geometry optimisation (GO - coarse/fine), molecular dynamics (MD - nve/nvt), spin polarised calculation (mag). Examples can be found in /home/cs/model/vasp_util.
Example: INCAR.spe
$system = single point energy calc
NELMIN = 4 minimum number of electronic SCF cycles
EDIFF = 1E-6 stooping criterion for electronic convergence
NSW = 0 number of ionic shifts
ISMEAR = 0 treatment of partial occupancies of electronic levels
Example: INCAR.coarse
$system = coarse geom optimisation
NELMIN = 4
EDIFF = 1E-2
EDIFFG = -1E-2 stopping criterion for forces Fmax < 0.01 eV/A
IBRION = 2 minimisation method, good away from minimum
ISIF = 3 optimise coords and cell pars
LREAL =.TRUE. do calc in real space - quicker
ISTART = 0 start with a random wavefunction
NSW = 20 maximum of 20 ionic shifts
ISMEAR = 0
LCHARG =.FALSE. don't write CHG and CHGCAR files
Example: INCAR.fine
$system = geom optimisation
NELMIN = 4
EDIFF = 1E-6
EDIFFG = -1E-4
PREC = high increase energy cut-off by 25%
IBRION = 1 minimisation method, good close to minimum
ISIF = 3
NSW = 50
ISMEAR = 0
LCHARG=.FALSE.
Example: INCAR.mag
$system = collinear mag structure calc
IBRION = 1
ISIF = 3
NPAR = 1 forces mag structure to be written in output file
EDIFF = 1E-6
EDIFFG = -1E-3
PREC = high
RWIGS = 1.376 0.900 1.233 1.302 radii for spherical integration of spin density, 1 per atom
ISPIN = 2 do spin polarised calc
MAGMOM = 24*0 5 -5 -5 5 initial mag moments for 28 atoms
NSW = 20
Example: INCAR.nve
$system = molecular dynamics
ALGO = V
MAXMIX = 40
IBRION = 0 do molecular dynamics
NSW = 6000 number of time steps
NBLOCK = 1 store structure every time step
POTIM = 3.0 time step 3fs
TEBEG = 673 target temperature
ISYM = 0 turn off symmetry
SMASS = -3 NVE ensemble
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW reduce energy cut-off by 25% for MD
ISTART = 0
ISMEAR = 0;
SIGMA=0.1
Example: INCAR.nvt
$system = molecular dynamics
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 6000
NBLOCK = 1
POTIM = 3.0
TEBEG = 673
ISYM = 0
SMASS = 2 NVT ensemble, value determines frequency of coupling to heat bath
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0;
SIGMA=0.1
Example: INCAR.scale
$system = molecular dynamics quench
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 50
NBLOCK = 5 rescale temperature every 5 steps
POTIM = 3.0
TEBEG = 683 initial temp
TEEND = 673 final temp
ISYM = 0
SMASS = -1 MD with velocity scaling
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0;
SIGMA=0.1