Search found 13 matches

by juganta
Tue Oct 26, 2021 2:45 pm
Forum: VTSTTools
Topic: NEB calculation with strage Relative energy
Replies: 6
Views: 928

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...
by juganta
Mon Oct 25, 2021 2:38 pm
Forum: VTSTTools
Topic: NEB calculation with strage Relative energy
Replies: 6
Views: 928

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...
by juganta
Sun Oct 24, 2021 2:42 am
Forum: VTSTTools
Topic: NEB calculation with strage Relative energy
Replies: 6
Views: 928

Re: NEB calculation with strage Relative energy

Prof. Graeme,

Thanks for your reply. I have attached the compressed folder herewith.
by juganta
Sat Oct 23, 2021 5:17 am
Forum: VTSTTools
Topic: NEB calculation with strage Relative energy
Replies: 6
Views: 928

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,...
by juganta
Mon Feb 20, 2017 12:17 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

Re: ERROR: should be no new maxima in edge refinement

Thanks for your reply.
by juganta
Fri Feb 17, 2017 9:53 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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...
by juganta
Fri Feb 17, 2017 5:16 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

Re: ERROR: should be no new maxima in edge refinement

Thanks for your reply.
by juganta
Thu Feb 16, 2017 10:38 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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...
by juganta
Thu Feb 16, 2017 9:15 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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,
by juganta
Thu Feb 16, 2017 6:29 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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
by juganta
Wed Feb 15, 2017 10:57 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

Re: ERROR: should be no new maxima in edge refinement

Here is the ACF.dat.
by juganta
Wed Feb 15, 2017 10:50 pm
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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...
by juganta
Wed Feb 15, 2017 6:32 am
Forum: Bader
Topic: ERROR: should be no new maxima in edge refinement
Replies: 22
Views: 49388

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.