Search found 13 matches
- Tue Oct 26, 2021 2:45 pm
- Forum: VTSTTools
- Topic: NEB calculation with strage Relative energy
- Replies: 6
- Views: 7161
Re: NEB calculation with strage Relative energy
juganta wrote: > Prof. Graeme, Thanks a lot for your suggestions. I ran the endpoints with > the same version of VASP & VTST (as like NEB), however, I got the same > energies as before. I also completed the NEB calculations with the same > version of the VASP & VTST, the relative energy stil...
- Mon Oct 25, 2021 2:38 pm
- Forum: VTSTTools
- Topic: NEB calculation with strage Relative energy
- Replies: 6
- Views: 7161
Re: NEB calculation with strage Relative energy
Prof. Graeme, Thanks a lot for your suggestions. I ran the endpoints with the same version of VASP & VTST (as like NEB), however, I got the same energies as before. I also completed the NEB calculations with the same version of the VASP & VTST, the relative energy still now the same. Looks l...
- Sun Oct 24, 2021 2:42 am
- Forum: VTSTTools
- Topic: NEB calculation with strage Relative energy
- Replies: 6
- Views: 7161
Re: NEB calculation with strage Relative energy
Prof. Graeme,
Thanks for your reply. I have attached the compressed folder herewith.
Thanks for your reply. I have attached the compressed folder herewith.
- Sat Oct 23, 2021 5:17 am
- Forum: VTSTTools
- Topic: NEB calculation with strage Relative energy
- Replies: 6
- Views: 7161
NEB calculation with strage Relative energy
VTST Community, In my first NEB calculation I observed very strange relative energy. The procedure I followed as mentioned in the VTST tools. I have optimized the IS and FS with standard VASP (the energy is almost same with VTST). In NEB calculation forces were converged for all the images, however,...
- Mon Feb 20, 2017 12:17 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Thanks for your reply.
- Fri Feb 17, 2017 9:53 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
[quote=graeme post_id=8695 time=1487287132 user_id=2] I don't know why some charge density files are like this. By negative values I mean that the file contains negative charge densities, which is not physical. [/quote] I have checked CHGCAR_sum and the negative value is coming from core charge cont...
- Fri Feb 17, 2017 5:16 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Thanks for your reply.
- Thu Feb 16, 2017 10:38 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Thanks a lot for your quick reply. Do you have any suggestion how to overcome it? To generate CHGCAR_sum file I follow as mentioned in the bader analysis website. chgsum.pl AECCAR0 AECCAR2 (fft grid was 240*240*960 which was checked for the conversed atomic charge). You have mentioned "negative...
- Thu Feb 16, 2017 9:15 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Thanks a lot ! Here is the link for CHGCAR and CHGCAR_sum.
https://www.dropbox.com/s/6cajmi7keojnd ... ar.gz?dl=0
Regards,
https://www.dropbox.com/s/6cajmi7keojnd ... ar.gz?dl=0
Regards,
- Thu Feb 16, 2017 6:29 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
I have tried to upload files but it failed. Would you please tell me what is the max size of the uploaded files? Thanks
- Wed Feb 15, 2017 10:57 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Here is the ACF.dat.
- Wed Feb 15, 2017 10:50 pm
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
Thanks a lot Professor. What I have mentioned regarding "-vac off", is it a standard procedure? Because you have mentioned that something wrong with CHGCAR_sum file, if this error pop up "ERROR: should be no new maxima in edge refinement" . For my case I got: VACUUM CHARGE: 0.544...
- Wed Feb 15, 2017 6:32 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 22
- Views: 56802
Re: ERROR: should be no new maxima in edge refinement
I am also getting the same problem. But when I tried with "-vac off" flag, it gone well and I am getting vacuum charge zero (0). Is there any effect of vacuum charge on the final charge transfer quantity, in case of adsorbed system?
Thanks.
Thanks.