Search found 21 matches

by dwyuan
Mon Jun 28, 2010 11:49 pm
Forum: VTSTTools
Topic: convergence with dimer calculations
Replies: 4
Views: 8896

Re: convergence with dimer calculations

Fortunately, I figured it out. Step Force Torque Energy Curvature Angle 1 0.02841 3.18401 -185.44729 -2.46620 3.84377 1 0.02841 3.56424 -185.44729 -2.13899 3.61220 1 0.02841 1.43690 -185.44729 -2.35666 1.69127 1 0.02841 0.80553 -185.44729 -2.38181 1.69648 2 0.02900 0.95919 -185.44728 -2.49556 0.9945...
by dwyuan
Sun Jun 27, 2010 7:21 am
Forum: VTSTTools
Topic: convergence with dimer calculations
Replies: 4
Views: 8896

Re: convergence with dimer calculations

Step Force Torque Energy Curvature Angle 1 0.09893 1.05350 -185.44409 -3.40655 1.34158 1 0.09893 0.94910 -185.44409 -3.41265 3.17259 2 0.08370 0.77284 -185.44444 -3.45949 2.53943 3 0.08638 0.83361 -185.44465 -3.43644 1.72888 4 0.06761 0.87287 -185.44465 -3.30945 1.70701 5 0.10317 1.14589 -185.44498 ...
by dwyuan
Thu Jun 24, 2010 2:46 am
Forum: VTSTTools
Topic: convergence with dimer calculations
Replies: 4
Views: 8896

Re: convergence with dimer calculations

the force is oscillated: 14 0.06479 1.40968 -185.42220 -4.98999 1.84445 14 0.06479 1.41155 -185.42220 -5.08275 2.23656 14 0.06479 1.32943 -185.42220 -5.09757 1.27481 14 0.06479 0.72826 -185.42220 -5.10614 0.85535 15 0.08206 1.61608 -185.42221 -5.38391 1.70230 15 0.08206 0.92245 -185.42221 -5.28162 1...
by dwyuan
Thu Jun 24, 2010 12:53 am
Forum: VTSTTools
Topic: convergence with dimer calculations
Replies: 4
Views: 8896

convergence with dimer calculations

hi, everyone I do a dimer calculation for ethylene epoxidation, but find the convergence of dimer calculation is very slow. I check the DIMCAR file as : 3 0.07815 3.13550 -185.42058 -5.30793 3.12832 3 0.07815 1.80638 -185.42058 -5.14717 1.45439 3 0.07815 2.13081 -185.42058 -5.15869 1.66550 3 0.07815...
by dwyuan
Fri May 18, 2007 10:15 pm
Forum: Bader
Topic: bader charge calculation
Replies: 2
Views: 10126

bader charge calculation

Dear all, I want to calculate the charge transfer between metal cluster and reduced TiO2 surface with bader charge analysis with the CHGCAR from VASP calculation. I put a Au dimer on a O-vacancy of TiO2(110) surface. However, I didn't find any charge transfer with bader charge. the calculation detai...
by dwyuan
Sun Nov 26, 2006 10:19 am
Forum: VTSTTools
Topic: question about out files in dimer run
Replies: 1
Views: 6460

question about out files in dimer run

Dear all, I run a dimer job. Buring the running, I check the files, e.g: OSZOICAR, dimer.dat and out.dat, and find the job has been done upto dozens of iterations in OSZOICAR and dimer.dat. However, only infermation of several iteraction is printed in out.dat. Is it a normal situation? Regards !
by dwyuan
Wed Nov 22, 2006 11:00 am
Forum: VTSTTools
Topic: question about NEB calculation
Replies: 2
Views: 8009

thanks for your reply !
by dwyuan
Tue Nov 21, 2006 9:00 am
Forum: VTSTTools
Topic: question about NEB calculation
Replies: 2
Views: 8009

question about NEB calculation

Dear all. I want to treat a reaction involved some big molecules on (100) surface of fcc metal with NEB. I choose 4x4 cell in my calculation. In the NEB calculation, I use only Gamma point and find a MEP path. If increase the k-points, the calculation is time-consuming heavily. My question is whethe...
by dwyuan
Mon Nov 13, 2006 5:23 am
Forum: VTSTTools
Topic: NEB and Dimer
Replies: 6
Views: 14000

Thanks for you reply!
by dwyuan
Mon Nov 13, 2006 3:51 am
Forum: VTSTTools
Topic: NEB and Dimer
Replies: 6
Views: 14000

Dear graeme Can I use the the unstable stucture (or close to TS) as a endpoints in NEB run? Now, I want to map a reaction path raleted to two complicate molecules on surface using NEB. The stuctures change strongly after reacting. So, it is difficult to use NEB to identy the barrier directly. I can ...
by dwyuan
Mon Nov 13, 2006 3:22 am
Forum: VTSTTools
Topic: question about dimer run
Replies: 3
Views: 10402

Thanks a lot for your explainations!
I have got some idea about that.
by dwyuan
Sun Nov 12, 2006 2:09 pm
Forum: VTSTTools
Topic: question about dimer run
Replies: 3
Views: 10402

question about dimer run

Dear all:

I want to use dimer method to identify a TS.
Now, I have the initial state and the guess TS.
How to use diminit.pl script to generate the input files?
The 'POSCAR' in diminit.ps command line is the TS's stucture
, right? I did it, but I got two meaningless structure files.


Thanks !
by dwyuan
Tue Sep 12, 2006 8:01 am
Forum: Bader
Topic: the differences in Voronoi and Bader partitions
Replies: 1
Views: 9636

the differences in Voronoi and Bader partitions

Dear all,

I found the differences are very large between the charges with Voronoi and Bader partitions, e.g: the example case of NaCl
. How to understand it?

Thanks
by dwyuan
Thu Aug 31, 2006 3:02 am
Forum: VTSTTools
Topic: How to fix the bond length ?
Replies: 1
Views: 8765

How to fix the bond length ?

Dear all,

I want to calculate a reaction path with fixing bond length method.
How to do it in VASP code?

Thanks !
by dwyuan
Wed Jun 21, 2006 5:38 pm
Forum: VTSTTools
Topic: how to improve the activation energy with NEB?
Replies: 7
Views: 17447

I send the files to your hotmail email box!

Thanks !