Search found 5 matches
- Wed Aug 22, 2012 4:02 am
- Forum: VTSTTools
- Topic: VTST compiling error
- Replies: 2
- Views: 7647
Re: VTST compiling error
I fixed it, thanks!
- Tue Aug 21, 2012 7:11 am
- Forum: VTSTTools
- Topic: VTST compiling error
- Replies: 2
- Views: 7647
VTST compiling error
Hi, all I met a problem in compiling the vtst with VASP, the details is as below ################################################################################# ./preprocess <dimer.F | /usr/bin/cpp -P -C -traditional >dimer.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 ...
- Wed Feb 29, 2012 5:44 am
- Forum: Bader
- Topic: A question about SiC charge transfer by Bader
- Replies: 5
- Views: 19800
Re: A question about SiC charge transfer by Bader
Maybe I don't know how to analyze the data.
Does above ACF.dat show that the net charge of C atom is about 6.53, and for Si atom is 1.47?
Thank you!
Does above ACF.dat show that the net charge of C atom is about 6.53, and for Si atom is 1.47?
Thank you!
- Tue Feb 28, 2012 3:07 pm
- Forum: Bader
- Topic: A question about SiC charge transfer by Bader
- Replies: 5
- Views: 19800
Re: A question about SiC charge transfer by Bader
We have calculated ZnO and SiC naotube by VASP, and analyzed the charge transfer by Bader. The result for ZnO is about 1.2 e, this makes sense and verified by other work. But the charge transfer for SiC is 2.5, much higher than ZnO. It is a little weird. Did we miss anything in dealing with the ...
- Tue Feb 28, 2012 8:55 am
- Forum: Bader
- Topic: A question about SiC charge transfer by Bader
- Replies: 5
- Views: 19800
A question about SiC charge transfer by Bader
Dear all We have used Bader to calculate the charge transfer on VASP CHGCAR of SiC system, the result is listed as below # X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 13.0831 10.0000 1.7771 6.5321 1.0028 108.0190 2 12.6736 11 ...