UT theoretical chemistry code forum

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

thanks for your reply !

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 ...

Thanks for you reply!

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 ...

Thanks a lot for your explainations!
I have got some idea about that.

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 !

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

Dear all,

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

Thanks !

I send the files to your hotmail email box!

Thanks !