标题: 请问，我用的vasp跑AIMD，怎样计算均方位移，得到氧扩散系数。 [打印本页] 作者Author: 老八蜜汁小憨包 时间: 2020-12-17 11:17 标题: 请问，我用的vasp跑AIMD，怎样计算均方位移，得到氧扩散系数。 我用AIMD跑的AIMD，想要计算一下均方位移，但是采用vaspkit的相应的功能报错了，请问还有什么软件可以处理得到均方位移吗？应该怎么操作呢？我还想看一下相应的运动轨迹，可是vaspkit都用不了啊。INCAR设置： SYSTEM = YbScSi2O7
PREC = High
ISTART = 0
ENCUT= 520
IALGO = 48#RMM-DIIS algorithm for electrons
LREAL = A#evaluate projection operators in real space
NELMIN = 4#do a minimum of four electronic steps
BMIX = 2.0#mixing parameter
MAXMIX = 50#keep dielectric function between ionic movements
ISIF=2
GGA=PE
IBRION = 0#molecular dynamics
ISYM = 0#switch of symmetry
NSW = 1000#number of steps for IOM 本来设定的是2000
NBLOCK = 1 #默认值是1
KBLOCK = 100#KBLOCK的默认值是NSW
SMASS = -1#Nose mass-parameter (am)
POTIM = 2#time-step for ion-motion
TEBEG = 1373#初始的温度
TEEND = 1373#末尾的温度
LWAVE = .False.
LCHARG = .False.
#NCORE=4
vaspkit 1.2.4报错：
722
-->> (01) Reading Structural Parameters from POSCAR File...
|---------------------------------------------------------------|
The selected atoms will be listed in SELECTED_ATOMS_LIST file.
Input element-symbol and/or atom-index to choose [1 <= & <= 180]
(Free Format is Compatible, e.g., H O Au 1-4 7 18 all)
