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 ...
Search found 3 matches
- Wed Apr 13, 2011 1:02 am
- Forum: Bader
- Topic: Not correct total electron numbers for BADER analysis
- Replies: 3
- Views: 88080
- Mon Apr 11, 2011 1:52 pm
- Forum: Bader
- Topic: Not correct total electron numbers for BADER analysis
- Replies: 3
- Views: 88080
Not correct total electron numbers for BADER analysis
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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 ...
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 ...
- Thu Apr 07, 2011 6:30 am
- Forum: Bader
- Topic: Core charge
- Replies: 31
- Views: 672141
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?
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?