Search found 8 matches
- Mon Dec 04, 2017 1:28 am
- Forum: VTSTTools
- Topic: The abnormal and negative NEB energy profile
- Replies: 4
- Views: 18784
Re: The abnormal and negative NEB energy profile
I have the same problem, but I set ISYM = 0, also I have negative energy. So I have a question, what's mean of negative energy?
- Thu Nov 30, 2017 2:16 pm
- Forum: VTSTTools
- Topic: When I put in nebresults.pl I got a negative fig..
- Replies: 1
- Views: 10136
When I put in nebresults.pl I got a negative fig..
When I put in nebresults.pl I got a negative fig.. , why? I think Li migrate on CO3O4 maybe a positive value.. So I search some papers about it ,I found there no negative value of Migration energy... So, maybe I have error structures ?
- Sun Oct 15, 2017 2:12 am
- Forum: VTSTTools
- Topic: Something mistake on vasp
- Replies: 2
- Views: 13241
Re: Something mistake on vasp
Ok, thanks, I find set a error variables..
THANKS again :)
THANKS again :)
- Sat Oct 14, 2017 3:17 am
- Forum: VTSTTools
- Topic: Something mistake on vasp
- Replies: 2
- Views: 13241
Something mistake on vasp
When I run vasp with CL-NEB, it shows:
running on 8 total cores
each image running on 2 cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
vasp.5.4.1 05Feb16 (build Aug 18 2017 10:09:25) complex
POSCAR found type information on POSCAR Co O S Li
01/POSCAR ...
running on 8 total cores
each image running on 2 cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on 1 cores, 2 groups
vasp.5.4.1 05Feb16 (build Aug 18 2017 10:09:25) complex
POSCAR found type information on POSCAR Co O S Li
01/POSCAR ...
- Tue Oct 10, 2017 8:49 am
- Forum: VTSTTools
- Topic: Don't have mep.eps when I use nebresults.pl
- Replies: 6
- Views: 20499
Re: Don't have mep.eps when I use nebresults.pl
[quote=graeme post_id=9398 time=1507607193 user_id=2]
Image number, distance, energy, force
[/quote]
Thanks, I GET!!
Image number, distance, energy, force
[/quote]
Thanks, I GET!!
- Tue Oct 10, 2017 3:27 am
- Forum: VTSTTools
- Topic: Don't have mep.eps when I use nebresults.pl
- Replies: 6
- Views: 20499
Re: Don't have mep.eps when I use nebresults.pl
[quote=graeme post_id=9396 time=1507605123 user_id=2]
Ok, maybe the problem is more basic. To use the vtstscript, download them all into a directory that is in your path. To make plots, you will need gnuplot installed. The nebspline.pl script will be in the vtstscripts directory.
[/quote]
OK Also ...
Ok, maybe the problem is more basic. To use the vtstscript, download them all into a directory that is in your path. To make plots, you will need gnuplot installed. The nebspline.pl script will be in the vtstscripts directory.
[/quote]
OK Also ...
- Tue Oct 10, 2017 3:04 am
- Forum: VTSTTools
- Topic: Don't have mep.eps when I use nebresults.pl
- Replies: 6
- Views: 20499
Re: Don't have mep.eps when I use nebresults.pl
[quote=graeme post_id=9394 time=1507568258 user_id=2]
In the last line of the nebspline.pl script, there is gnuplot command. Try changing it from:
system "gnuplot $Bin/nebplot.gnu > /dev/null";
to
system "gnuplot $Bin/nebplot.gnu";
and see if you get an error message. I suspect that you may not ...
In the last line of the nebspline.pl script, there is gnuplot command. Try changing it from:
system "gnuplot $Bin/nebplot.gnu > /dev/null";
to
system "gnuplot $Bin/nebplot.gnu";
and see if you get an error message. I suspect that you may not ...
- Mon Oct 09, 2017 2:20 pm
- Forum: VTSTTools
- Topic: Don't have mep.eps when I use nebresults.pl
- Replies: 6
- Views: 20499
Don't have mep.eps when I use nebresults.pl
First, I compiled the VTSTtools with VASP 5.4.1.
I try calculate the barrier for Li2S decomposition to evaluate the delithiation reaction kinetics on the surface of graphene by climbing-image nudged elastic band. When I finish this job, I get OUTCARS.
But when I use nebresults.pl, I can't have mep ...
I try calculate the barrier for Li2S decomposition to evaluate the delithiation reaction kinetics on the surface of graphene by climbing-image nudged elastic band. When I finish this job, I get OUTCARS.
But when I use nebresults.pl, I can't have mep ...