Search found 8 matches

by lukewithyou
Mon Dec 04, 2017 1:28 am
Forum: VTSTTools
Topic: The abnormal and negative NEB energy profile
Replies: 4
Views: 1299

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?
by lukewithyou
Thu Nov 30, 2017 2:16 pm
Forum: VTSTTools
Topic: When I put in nebresults.pl I got a negative fig..
Replies: 1
Views: 557

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 ?
by lukewithyou
Sun Oct 15, 2017 2:12 am
Forum: VTSTTools
Topic: Something mistake on vasp
Replies: 2
Views: 836

Re: Something mistake on vasp

Ok, thanks, I find set a error variables..
THANKS again :)
by lukewithyou
Sat Oct 14, 2017 3:17 am
Forum: VTSTTools
Topic: Something mistake on vasp
Replies: 2
Views: 836

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 found : 4 t...
by lukewithyou
Tue Oct 10, 2017 8:49 am
Forum: VTSTTools
Topic: Don't have mep.eps when I use nebresults.pl
Replies: 6
Views: 1572

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!!
by lukewithyou
Tue Oct 10, 2017 3:27 am
Forum: VTSTTools
Topic: Don't have mep.eps when I use nebresults.pl
Replies: 6
Views: 1572

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 co...
by lukewithyou
Tue Oct 10, 2017 3:04 am
Forum: VTSTTools
Topic: Don't have mep.eps when I use nebresults.pl
Replies: 6
Views: 1572

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 have...
by lukewithyou
Mon Oct 09, 2017 2:20 pm
Forum: VTSTTools
Topic: Don't have mep.eps when I use nebresults.pl
Replies: 6
Views: 1572

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.e...