vasp跑AIMD电子步不收敛

九月九

各位老师好，我用VASP跑一个磁性体系，结构优化是没有问题的，但是进行AIMD模拟，前几步电子步还可以收敛，但是后续的电子就很难收敛了，经常跑到60步，请问要如何处理呢？附上我的输入文件，谢谢！
PREC = Normal    ! standard precision
ENCUT = 400      ! cutoff should be set manually
EDIFF  =1E-4
EDIFFG  =1E-3
ISIF = 2
ISMEAR = 0 ; SIGMA = 0.1
ISYM = 0         ! strongly recommened for MD
IBRION = 0       ! molecular dynamics
NSW = 9000       ! 100 steps
POTIM = 1.0      ! timestep 1 fs
SMASS = 0       ! Nose Hoover thermostat
TEBEG =  300 ; TEEND = 300 ! temperature
IALGO=48
NELMIN=4
LREAL = Auto
#IVDW=12

MAXMIX = 50
ISPIN = 2

NPAR = 4

LMAXMIX = 4          +U, set 4 for d and 6 for f

#DFT+U
LDAU=.TRUE.
LDAUTYPE= 2
LDAUL= -1  2  2  -1
LDAUU=  0 4.0 6.4  0
LDAUJ=  0  0  0   0

AMIX = 0.2
BMIX = 0.0001 #almost zero, but 0 will crash some versions
AMIX_MAG = 0.8
BMIX_MAG = 0.0001 #almost zero, but 0 will crash some versions

#mag
MAGMOM = 36*0 36*8 12*6 96*0

cyx98

"Nose-Hoover thermostat: Set MDALGO=2. Also set SMASS>0.0 to control the coupling to the heat bath."
from https://www.vasp.at/wiki/index.p ... namics_calculations
先设置这两个参数试试

孔越华

改下算法试试

tmj

请问您怎么解决的，我也遇到了这个问题

haitaier

我也是类似的情况，前面还能收敛，跑到700多步才开始不收敛，报错The electronic self-consistency was not achieved in the given number of steps (NELM). The forces and other quantities evaluated might not be reliable so examine the results carefully. If you find spurious results, we suggest increasing NELM, if you were close to convergence or switching to a different ALGO or adjusting the density mixing parameters otherwise.   

haitaier

haitaier 发表于 2024-6-3 21:54
我也是类似的情况，前面还能收敛，跑到700多步才开始不收敛，报错The electronic self-consistency was not ...

问题我还不是一个磁性结构，结构优化也没啥问题，咋就出了这个情况呢？

zaphkiel

haitaier 发表于 2024-6-3 21:58
问题我还不是一个磁性结构，结构优化也没啥问题，咋就出了这个情况呢？

同学你好，请问你解决了这个问题没呀？

zaphkiel

同学你好，请问你目前解决了这个问题了吗？

胡胡爱咪

同学你好，请问你目前解决了这个问题了吗？

k959

aimd不用设置EDIFFG吧