## questions about CENTCAR (how to find CENTCAR in OUTCAR)

Vasp transition state theory tools

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Xinbang Liu
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Joined: Mon May 22, 2023 11:36 am

### questions about CENTCAR (how to find CENTCAR in OUTCAR)

Dear VTST users and developers,

I have found that the CENTCAR is not the same coordinates of dimer central point in OUTCAR. The VTST is version 3.2, (02/03/18) and vasp is vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Oct 12 2021 14:44:26) complex.
According to my calculations, I use DRotMax = 1 and thus the dimer has only one trail Trial Rotation and one dimer rotation. So the OUTCAR ionic steps (Iteration) will be as like:
Iteration1--Dimer: Itr1 Rot0 (Dimer: Central Point);
Iteration2--Dimer: Itr1 Rot1 (Dimer: Trial Rotation);
Iteration3--Dimer: Itr1 Rot1 (Dimer: Rotation);
Iteration4--Dimer: Projection (CG step, every Itr has a CG step after dimer rotation finished, it is different from the above 3 ionic steps);
Iteration5--Dimer: Itr2 Rot0 (central point);
Iteration6--Dimer: Itr2 Rot1 (trial rotation);
Iteration7--Dimer: Itr2 Rot1 (dimer rotation);
Iteration8--Dimer: Projection (CG step);
Iteration9--Dimer: Itr3 Rot0 (central point);
Iteration10--Dimer: Itr3 Rot1 (trial rotation);
Iteration11--Dimer: Itr3 Rot1 (dimer rotation);
Iteration12--Dimer: Projection (CG step);
Iteration13--Dimer: Itr4 Rot0 (central point);
...........(repeating)

We know that XDATCAR records all the ionic steps. I found that CENTCAR is the same as the coordinates of Dimer: Projection (CG step) in XDATCAR and CNETCAR is not the coordinates of central point. For example, CNETCAR is the same as Iteration12 in XDATCAR and is not the same as Iteration13 (central point) if vasp is running during Iteration14 or 15. When Iteration16 is finished CENTCAR is updated to the same of Iteration16 of XDATCAR. However, previous posts said that CENTCAR should be follow the coordinates of central point as shown in the link http://146.6.145.114/forum/viewtopic.php?t=12193.

So is there some explanations? And by the way, there are data just following Dimer: Feff tag in OUTCAR whose number of lines is equal to the number of atoms. What this means? And does the data in NEWMODECAR be recorded in OUTCAR?

Thanks very much if someone would like to give advice which is highly appreciated.