No fluctuation in magnetic moment during MD simulation
Posted: Fri Apr 15, 2022 8:32 pm
Hi all,
I am performing MD simulations in VASP and observing the magnetic moment at 230 K. A finite fluctuation in temperature is obtained but the magnetic moment is not fluctuating with variation in temperature.
here is my INCAR file
SYSTEM = SWCNT
Electronic Relaxation 1
ISTART = 1
ICHARG= 11
ISPIN= 2
LCHARG=.FALSE.
LWAVE=.FALSE.
# NELMIN = 8
NELM = 150
PREC = Accurate
# NBANDS = 60
# ENCUT =1300
# ENAUG = 2275
LREAL = A
# EDIFF = 1E-5
# EDIFFG=-0.01
NSW = 3000
IBRION = 0
# ISIF = 2
POTIM= 1.0
# PSTRESS = -22.2
SMASS= 0
LORBIT= 10
TEBEG= 230
TEEND= 230
NBLOCK= 1
KBLOCK= 1
DOS related values
EMIN= -10.0
EMAX= 7.0
NEDOS= 1501
ISMEAR = 0;
SIGMA=0.005
If anyone familiar with this, Please let me know.
I am performing MD simulations in VASP and observing the magnetic moment at 230 K. A finite fluctuation in temperature is obtained but the magnetic moment is not fluctuating with variation in temperature.
here is my INCAR file
SYSTEM = SWCNT
Electronic Relaxation 1
ISTART = 1
ICHARG= 11
ISPIN= 2
LCHARG=.FALSE.
LWAVE=.FALSE.
# NELMIN = 8
NELM = 150
PREC = Accurate
# NBANDS = 60
# ENCUT =1300
# ENAUG = 2275
LREAL = A
# EDIFF = 1E-5
# EDIFFG=-0.01
NSW = 3000
IBRION = 0
# ISIF = 2
POTIM= 1.0
# PSTRESS = -22.2
SMASS= 0
LORBIT= 10
TEBEG= 230
TEEND= 230
NBLOCK= 1
KBLOCK= 1
DOS related values
EMIN= -10.0
EMAX= 7.0
NEDOS= 1501
ISMEAR = 0;
SIGMA=0.005
If anyone familiar with this, Please let me know.