total energy of charged cluster
Posted: Fri Nov 10, 2006 8:38 am
I want to get the total energy of -1 charged clusters. In the INCAR, I specified:
ENCUT = 300 ! ~1.3 X ENMAX
ICHARGE = 2
ISMEAR = 0
SIGMA = 0.001
NELECT = 21 ! valence electron of neutral cluster = 20
IDIPOL = 4
POTIM - 0.1
LDIPOL = .TRUE.
Calculations were done at Gamma point only. With the LDIPOL = TRUE set, the total drift is significantly large. And the total energy seems not correct. Some are much larger, and some are much smaller. The supercell is large enough that there were no problem during simulation of neutral clusters.
What is the proper flags should I specified in INCAR to get the right calculation of negative-charged cluster?
Thank you.
ENCUT = 300 ! ~1.3 X ENMAX
ICHARGE = 2
ISMEAR = 0
SIGMA = 0.001
NELECT = 21 ! valence electron of neutral cluster = 20
IDIPOL = 4
POTIM - 0.1
LDIPOL = .TRUE.
Calculations were done at Gamma point only. With the LDIPOL = TRUE set, the total drift is significantly large. And the total energy seems not correct. Some are much larger, and some are much smaller. The supercell is large enough that there were no problem during simulation of neutral clusters.
What is the proper flags should I specified in INCAR to get the right calculation of negative-charged cluster?
Thank you.