UT theoretical chemistry code forum

ok, thanks so much!

I realize that it works with PAW, but not for USPP.

How can I make it work with USPP?

Thanks

In VASP 4. 6 31,

As suggested in the website, I put LAECHG=.TRUE.
in the INCAR file. It runs well for some systems. But for other systems, I got some error messages like following.

What was the reason could be? How can I solve it?

Thanks

forrtl: severe (174): SIGSEGV, segmentation fault ...

Also, the exts.dat, spline.dat are zero. And the mep.eps file did not creat.
Are these problems related to that error message?

Thanks

When I run nebresults.pl for my neb results, I got the following message.
I think it is an error message at line 3. Could you please tell me what's wrong with it and how can I fix this problem?

Thanks



Unziping the OUTCARs ... done
Do nebbarrier.pl ; nebspline.pl
Illegal division by zero at ...

I am a new one here, could you please tell me where I can download the the interpolate.pl script from your vtstscripts?

Thanks

Hi, when I did a 10 images neb calculation about the H2 dissorciation on the surface. When the NEB converged, I found two local maximum during the pathway. It looks one of them related the break H-H bond and the other related to break H-O(surface atom) bond. Is this reasonable?

Also, when I check ...

If I want to publish the bader data in a paper, how should I give the references for bader analysis?

And for example:
# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------
1 2.0819 1.5695 7.4100 7.6019 7.1272 1.5873 1.0278
2 ...

well, I did another calculation with 2X2 supercell of without H structure, which is pretty much similar with your suggestion. But the asymmetric charges are still there, same with 1X1 case. So....

Is that a problem?

Thanks

you can download my runs at :
http://puccini.che.pitt.edu/~bdai/withH.tar
http://puccini.che.pitt.edu/~bdai/withoutH.tar

in withoutH.tar the charge in atom 1,2 are 7.267 and 6.439 respectively. It should not be that different, right?

in withH.tar atom 3,4 are same position with atom 1,2 in ...

I used H_200eV pseudopotential, is that ok?
It only said : VRHFIN =H: ultrasoft test in the POTCAR file of H_200eV

# X Y Z VORONOI BADER % MIN DIST
------------------------------------------------------------------------------------------

61 9.5265 2.2454 6.7469 1.9106 1.9567 0.4880 1.1065

This atom is a H atom, why the bader value is almost 2, does it mean it gets about a whole electron?

Thanks

thanks

I calculated my system with USPP-PW91 :

1-40 atom (Mg atoms) have zero bader value. Anybody can help me solve the problem? By the way, can I use voronoi value instead?

Thanks

# X Y Z VORONOI BADER % MIN DIST ...