Search found 9 matches
- Mon Nov 05, 2018 4:09 am
- Forum: VTSTTools
- Topic: Force convergence problem
- Replies: 2
- Views: 13470
Re: Force convergence problem
Here are my vaspgr files. Thank you very much in advance!
- Mon Nov 05, 2018 2:38 am
- Forum: VTSTTools
- Topic: Force convergence problem
- Replies: 2
- Views: 13470
Force convergence problem
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 ...
- Fri Sep 18, 2015 1:34 pm
- Forum: VTSTTools
- Topic: CINEB system shift
- Replies: 4
- Views: 12549
Re: CINEB system shift
[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...
- Thu Sep 17, 2015 4:48 pm
- Forum: VTSTTools
- Topic: CINEB system shift
- Replies: 4
- Views: 12549
Re: CINEB system shift
Thanks very much for your quick reply. I will try to do that. And here is the other files
- Thu Sep 17, 2015 2:38 pm
- Forum: VTSTTools
- Topic: CINEB system shift
- Replies: 4
- Views: 12549
CINEB system shift
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, ...
- Thu Jul 16, 2015 9:29 pm
- Forum: Bader
- Topic: Bader charge by using VASP and Siesta
- Replies: 6
- Views: 22122
Re: Bader charge by using VASP and Siesta
Dear Prof,
I'm very appreciate for your suggestions. Maybe that's the reason to get these results. Thanks again!
I'm very appreciate for your suggestions. Maybe that's the reason to get these results. Thanks again!
- Thu Jul 16, 2015 5:34 pm
- Forum: Bader
- Topic: Bader charge by using VASP and Siesta
- Replies: 6
- Views: 22122
Re: Bader charge by using VASP and Siesta
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...
- Thu Jul 16, 2015 4:18 pm
- Forum: Bader
- Topic: Bader charge by using VASP and Siesta
- Replies: 6
- Views: 22122
Re: Bader charge by using VASP and Siesta
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...
- Tue Jul 14, 2015 1:12 pm
- Forum: Bader
- Topic: Bader charge by using VASP and Siesta
- Replies: 6
- Views: 22122
Bader charge by using VASP and Siesta
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...