Search found 3 matches

by yxcai
Wed Apr 13, 2011 1:02 am
Forum: Bader
Topic: Not correct total electron numbers for BADER analysis
Replies: 3
Views: 16641

Re: Not correct total electron numbers for BADER analysis

Dear graeme I have prerformed Bader calculations according to the guides from http://theory.cm.utexas.edu/bader/vasp.php. In my system investigaed, total electrons are 2784, but the total electrons reported are 1685.82528788824. I just wonder that if the core charge is correct? I have set high accua...
by yxcai
Mon Apr 11, 2011 1:52 pm
Forum: Bader
Topic: Not correct total electron numbers for BADER analysis
Replies: 3
Views: 16641

Not correct total electron numbers for BADER analysis

.................................................................................. reading WAVECAR augmentation electrons 4.788032103886808E-002 soft electrons 0.000000000000000E+000 augmentation electrons 4.788032103886808E-002 soft electrons 0.000000000000000E+000 augmentation electrons 4.78803210...
by yxcai
Thu Apr 07, 2011 6:30 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151259

Re: Core charge

Why is the total electrons not correct? I have set LAECHG=TRUE. and chosen PAW psudopotential. I also find that the total electrons chang with the cutoffenergy increaseing.

H C N Si
32 6 4 192

32+ 6*6+4*7+192*14=2784

but the total electron is 1674

why does this error happen?