Search found 19 matches
- Wed Feb 20, 2013 2:41 am
- Forum: VTSTTools
- Topic: Prefactor calculation setup
- Replies: 1
- Views: 8884
Prefactor calculation setup
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...
- Tue Feb 19, 2013 3:24 am
- Forum: VTSTTools
- Topic: Pre-Exponential factor calculation
- Replies: 7
- Views: 20572
Pre-Exponential factor calculation
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
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
- Thu Jan 17, 2013 7:17 pm
- Forum: Bader
- Topic: Chgdiff.pl script problem
- Replies: 3
- Views: 18024
Re: Chgdiff.pl script problem
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...
- Thu Jan 17, 2013 7:08 pm
- Forum: Bader
- Topic: bader analysis for valence and valence+core charge
- Replies: 1
- Views: 15114
bader analysis for valence and valence+core charge
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,...
- Thu Jan 17, 2013 2:21 am
- Forum: Bader
- Topic: Chgdiff.pl script problem
- Replies: 3
- Views: 18024
Chgdiff.pl script problem
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...
- Mon Jan 14, 2013 2:22 am
- Forum: VTSTTools
- Topic: Vibrational frequency analysis for CI-NEB result
- Replies: 5
- Views: 14845
Re: Vibrational frequency analysis for CI-NEB result
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
best
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
best
- Mon Jan 14, 2013 12:21 am
- Forum: VTSTTools
- Topic: Vibrational frequency analysis for CI-NEB result
- Replies: 5
- Views: 14845
Vibrational frequency analysis for CI-NEB result
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
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
- Thu Jan 10, 2013 7:09 pm
- Forum: VTSTTools
- Topic: CI-NEB shows lower energy for the images than fixed images
- Replies: 6
- Views: 15560
Re: CI-NEB shows lower energy for the images than fixed imag
Thank you very much Proff. Graeme for the quick reply . here is the OUTCAR-00 and OUTCAR-10
thanks
best
Hom
thanks
best
Hom
- Thu Jan 10, 2013 6:14 pm
- Forum: VTSTTools
- Topic: CI-NEB shows lower energy for the images than fixed images
- Replies: 6
- Views: 15560
- Thu Jan 10, 2013 6:14 pm
- Forum: VTSTTools
- Topic: CI-NEB shows lower energy for the images than fixed images
- Replies: 6
- Views: 15560
Re: CI-NEB shows lower energy for the images than fixed imag
OUTCARS from the last run
thanks
thanks
- Thu Jan 10, 2013 5:49 pm
- Forum: VTSTTools
- Topic: CI-NEB shows lower energy for the images than fixed images
- Replies: 6
- Views: 15560
Re: CI-NEB shows lower energy for the images than fixed imag
Dear Admin, Proff. Graeme,
here are the initial POSCARS and final CONTCARS and OUTCARS
thank you
best
Hom
here are the initial POSCARS and final CONTCARS and OUTCARS
thank you
best
Hom
- Thu Jan 10, 2013 5:21 pm
- Forum: VTSTTools
- Topic: CI-NEB shows lower energy for the images than fixed images
- Replies: 6
- Views: 15560
CI-NEB shows lower energy for the images than fixed images
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...
- Wed Jan 09, 2013 10:35 pm
- Forum: VTSTTools
- Topic: how to use vtstscripts in RANGER/STAMPEDE
- Replies: 1
- Views: 8148
how to use vtstscripts in RANGER/STAMPEDE
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
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
- Wed Jan 09, 2013 7:54 pm
- Forum: VTSTTools
- Topic: Convergence problem with CI-NEB
- Replies: 8
- Views: 21260
Re: Convergence problem with CI-NEB
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...
- Tue Jan 08, 2013 1:40 am
- Forum: VTSTTools
- Topic: Convergence problem with CI-NEB
- Replies: 8
- Views: 21260
Re: Convergence problem with CI-NEB
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