UT theoretical chemistry code forum

I fixed it, thanks!

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_SI...

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!

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 cova...

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 11.54...