UT theoretical chemistry code forum

Here are my vaspgr files. Thank you very much in advance!

Dear Admin, My CI-NEB calculations are not converging. I am trying to moving one H atom on the SiC surface into the subsurface. I used 7 images in the process and with one Gamma point calculation.The optimizer I used is IOPT=2. But after 1000 steps, the NEB is still not converged. It shows that the ...

[quote="graeme"]Something is clearly inefficient with the optimizer. So yes, do check with IOPT=3 or 7 (first-order optimizers) until the forces drop below 1 eV/Ang and then if you go back to IOPT=1, try reducing the INVCURV parameter (note that this variable is not correct in your INCAR f...

Thanks very much for your quick reply. I will try to do that. And here is the other files

Dear All, Recently, when I used the CINEB to study the migration barrier of defect, such as interstitial and vacancy, I found some strange problems. It is difficult to converge for some configurations. And then when I checked the configuration for each image, I found that the system has been shift, ...

Dear Prof,

I'm very appreciate for your suggestions. Maybe that's the reason to get these results. Thanks again!

Dear Prof, Thanks very much for your reply. after compared with the number of valence electrons of Si and C, it is found that the transfered charge for Si and C are -2.67|e| and 2.67|e|, indicating that the electronegativity for C element is higher than that of Si. This is agreement with the reporte...

Thanks for your quick reply. Yes, I used the method in your website. By adding LAECHG=.TRUE. in the INCAR, then get these AECCAR0,1,2 files, and then chgsum.pl AECCAR0 AECCAR2 to get the CHGCAR_sum, after that, use bader CHGCAR -ref CHGCAR_sum to get the ACF.dat result. I think the process is no pro...

Dear All, Hi, recently I used vasp to calculate the bader charge for SiC and compared the results with those in Siesta. But I got a very different result. In vasp, I used the GGA function to get the bader charge, and my result is that the charge around Si is about 6.7e and C about 1.3e. But compared...