Number of electrons during Density of States Calculations

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Neutrino · #1 Post by **Neutrino** » Sat Oct 01, 2011 1:59 pm

I ran density of states calculations using vasp.4.6.31 for a charged system with the following INCAR:
Oxide_DEFECT
ISMEAR = -5
ENCUT= 520
EDIFF = 0.1E-06
LWAVE = .FALSE.
LORBIT=12; NPAR=8
NEDOS= 750
PREC=High
LREAL=.FALSE.
ISPIN=2
LAECHG=.TRUE.
NELECT=765.0000

and the following KPOINTS:
k- points
0
Gamma
7 7 7
0 0 0
The calculations has terminated normally and I obtained DOSCAR file and the OUTCAR shows the correct number of electrons. However, the standard output file shows strange number of electrons both at the start and at the end of the job. So for example at the start at shows:
total electrons 1124.49476697700
while at the end it shows:
0.998922558407526

Which files should I trust? Are my calculations fine?
Thank you!

Neutrino · #2 Post by **Neutrino** » Thu Oct 06, 2011 3:29 am

So, it seems that somebody had similar problem like this in the past :
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?3.7946

However, in my case the calculations terminated safely and the OUTCAR is showing the correct number of electrons at the end but I'm a little bit worried about the strange numbers written in the standard output. Any hints?

Neutrino · #3 Post by **Neutrino** » Thu Nov 03, 2011 11:39 pm

Any help on that issue, please?