Hello,
I am trying to calculate solvation energy of Li+ (and Na+) with ethylene carbonate (# 1 ~ 5).
For the reference, I need to get energy of Li+ in vacuum.
So, I changed NELECT to "0". After calculation done, OUTCAR still shows that "NELECT = 1".
Is that because I made this system as "zero electron system"....?
How can I calculate energy of Li+ ?
Startparameter for this Run:
NWRITE = 0; LPETIM=F write-flag & timer
ISTART = 0 job : 0-new 1-cont 2-samecut
Electronic Relaxation 1
ENCUT = 450 eV
NELM = 60;
NELMIN = 4
EDIFFG = -2E-02
EDIFF = 1E-04 stopping-criterion for ELM
Ionic Relaxation
NSW = 1000 number of steps for IOM
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NELECT = 0
DOS related values:
ISMEAR = 0; SIGMA = 0.1
Electronic Relaxation 2
IALGO = 48 algorithm
LDIAG = T sub-space diagonalisation
LREAL = F
PREC = normal
LCHARG = F
LWAVE = F
This is my INCAR file.
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