there is no AECCAR2 file generated when I did the Bader charge analysis

Bader charge density analysis

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huyaoqiao
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Joined: Tue Apr 21, 2015 1:52 am

there is no AECCAR2 file generated when I did the Bader charge analysis

Post by huyaoqiao »

when I did bader charge analysis, I set "LAECHG=.T." in my INCAR. But there was no AECCAR2 file when the calculation finished. Interestingly, AECCAR0 and AECCAR1 files generated. What's the reason? Thanks!

Below is my INCAR:
# Start Parameter for this Run
PREC = Normal
ISTART = 0
ICHARG = 2
ISPIN = 2 #There is possibly spin polarization

# Electronic Relaxation
EDIFF = 1E-5

# Ion Relaxation
#EDIFFG = -1E-2
IBRION = -1
ISIF = 2
NSW = 0
#POTIM = 0.1

# DOS Related Values
ISMEAR = -5
# SIGMA = 0.07
LORBIT=11
RWIGS = 1.614 0.820 1.677
NEDOS = 1000

#Exchange Correlation and Accuracy
GGA = PE
ENCUT = 400

# Output Control
#LWAVE = .FALSE.
#LCHARG = .FALSE.
LREAL= Auto
LAECHG=.T.
graeme
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Re: there is no AECCAR2 file generated when I did the Bader charge analysis

Post by graeme »

Check to make sure that the calculation did actually finish and that there are no technical issues such as disk space limits. Otherwise, I can't think of a reason for this.
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