UT theoretical chemistry code forum

Dear Admin, I have few questions regarding the dynamic calculation setup. (1) Can we use CI-NEB run for dynamical matrix calculation just changing INCAR tags like ICHAIN NSW and POTIM etc as given in the website?. but the 00 folder contains the initial geometry, so how do i set up calculations for t...

Dear admin, Proff. Graeme,
I was wondering how can we calculate pre-exponential factor after calculating activation barrier using CI-NEB?
thank you for your help in advance.
best

Dear Proff. Graeme, I am still not having success to load the zipped files. could you please check the limit has been updated. I found one thing, if I remove the first line saying "unknown system" from the CHGCAR and CHGCAR_sum then do chgdiff.pl , it works !. I was wondering, if the order...

Dear admin, Proff. Graeme, I used bader script to calculate charge transfer between a molecule and slab. I got different results for charge transfer while doing bader analysis of regular CHGCAR and chgsum of AECCAR0 and AECCAR2. It says sum of those two will give the charge of core and valence. But,...

Dear Admin, Proff. Graeme, I was trying to calculate charge difference for a adsorption of a atom on a slab. I generated CHGCAR for slab+atom, slab only, and atom only using same supercell and same grid. after I got the result, I did chgsum.pl CHGCAR(slab)+CHGCAR(atom) to get CHGCAR_sum then chgdiff...

Dear Proff. Graeme,
thank you for your quick reply.
does that mean we just need to use the POSCAR/CONTCAR of the image at TS and the initial image separately and do vibrational modes calculations using IBRION >5 rather than using all the images.
thank you
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Dear Admin, Proff. Graeme,
Since, CI-NEB always puts an image to the transition state,is it necessary to perform vibrational modes analysis for CI-NEB results ? if it is recommended, how can we do such calculations faster for slab+molecule(adsorbed) with many images.
thank you very much

Thank you very much Proff. Graeme for the quick reply . here is the OUTCAR-00 and OUTCAR-10
thanks
best
Hom

remaining

OUTCARS from the last run
thanks

Dear Admin, Proff. Graeme,
here are the initial POSCARS and final CONTCARS and OUTCARS
thank you
best
Hom

Dear Admin, Proff. Graeme, I am having very weird problem. My couple of images close to initial and final images show lower energy than the initial images. I tried minimizing those low energy images (CONTCAR) but they go back (very close) to initial and final energy. so, I don't thing those images a...

Dear admin, Proff. Graeme,
I am a new user to the RANGER/STAMPEDE supercomputer. I was able to use vasp in the machine. but, I was wondering how can I use VTSTools already available in the RANGER and STAMPEDE.
thank you
best
Hom

Thank you very much Proff. Graeme, I followed your suggestion and did calculations. after turning of the dipole and w/o spin, Now I see that the force decreased and no jump in the energy. After initial run with IBRION 3 and POTIM 0.01, what would be the best optimizer (IOPT) in this case ? or should...

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