Search found 21 matches

by eduard
Thu Sep 10, 2020 1:00 pm
Forum: VTSTTools
Topic: Dosanalyze.pl script output question
Replies: 2
Views: 3525

Re: Dosanalyze.pl script output question

Dear Graeme,

Fully agree. It would be actually nice to have the #,# option, particularly for the systems for which one needs to look at a set of non-consecutive atoms.

I sent you the VASP relevant files via a wetransfer link (valid for 7 days).
by eduard
Wed Sep 09, 2020 10:49 pm
Forum: VTSTTools
Topic: Dosanalyze.pl script output question
Replies: 2
Views: 3525

Dosanalyze.pl script output question

Dear Graeme, When one is using the dosanalyze.pl script, what is right way to call it in order to run over multiple atoms? I noticed that if one uses something like: dosanalyze.pl e=-10,0 p 3-4 one obtains an output which is completely different then if one runs: dosanalyze.pl e=-10,0 p 3,4 (i.e. wi...
by eduard
Thu Dec 06, 2012 1:33 am
Forum: VTSTTools
Topic: VTST script
Replies: 5
Views: 11695

Re: VTST script

Dear Graeme, After reading your message, I run the neighbors.pl script directly on the POSCAR file. It runs very well and provides the expected result. I was completely not aware on the change of usage. Maybe one can mention this change on the web-page ? Thank you for your help and prompt answer.
by eduard
Tue Dec 04, 2012 9:24 pm
Forum: VTSTTools
Topic: VTST script
Replies: 5
Views: 11695

Re: VTST script

Did not got attached before.
by eduard
Tue Dec 04, 2012 9:20 pm
Forum: VTSTTools
Topic: VTST script
Replies: 5
Views: 11695

Re: VTST script

Dear Prof. Graeme,

Thank you for your amability ! I attach here the POSCAR_00 file as well as the .con file, POSCAR_00.con.
by eduard
Wed Nov 28, 2012 5:41 pm
Forum: VTSTTools
Topic: VTST script
Replies: 5
Views: 11695

VTST script

Dear Graeme, I encounter some difficulties when trying to use the neighbors.pl script from the V_3.0a distribution. So far, I have used with success the neighbors.pl script from the V_2.04b distribution ( E.g. having a file called POSCAR_00, first I get the .con file by using ---> pos2con.pl POSCAR_...
by eduard
Wed Nov 14, 2012 4:16 pm
Forum: VTSTTools
Topic: NEB to Dimer
Replies: 6
Views: 13436

Re: NEB to Dimer

Dear Graeme, I relaxed the 02 image, using 2 approaches: (a) use as POSCAR the original configuration of the image 2 ( the one with which the NEB started, generated by the interpolation script). Following carefull unconstrained relaxation, I found that the the 02 image returns to the initial state (...
by eduard
Sat Nov 10, 2012 12:57 am
Forum: VTSTTools
Topic: NEB to Dimer
Replies: 6
Views: 13436

Re: NEB to Dimer

Comparative results : -> POSCAR,MODECAR from neb2dim.pl: Step Force Torque Energy Curvature Angle 1 1.50979 16.31105 -840.91766 13.44073 26.49398 1 1.50979 4.81521 -840.91766 5.28904 15.77359 1 1.50979 4.28587 -840.91766 4.07293 9.74088 1 1.50979 3.40436 -840.91766 3.39773 7.47284 2 1.78227 3.91929 ...
by eduard
Fri Nov 09, 2012 6:28 pm
Forum: VTSTTools
Topic: NEB to Dimer
Replies: 6
Views: 13436

Re: NEB to Dimer

Follow up data: I started just for test the followings: (test calculation 1) : - use the CONTCAR from NEB ( according to energies, this would be intermediate image 2) and MODECAR generated between the initial and final states ( with modemake.pl ). This is different from the approach posted above whe...
by eduard
Thu Nov 08, 2012 4:04 pm
Forum: VTSTTools
Topic: NEB to Dimer
Replies: 6
Views: 13436

Re: NEB to Dimer

PS. I am sorry for the type spelling. I spent all the night doing calculations and I am bit tired.
by eduard
Thu Nov 08, 2012 4:00 pm
Forum: VTSTTools
Topic: NEB to Dimer
Replies: 6
Views: 13436

NEB to Dimer

Dear Graeme, I did a calculation with cNEB which I converged it till the forces on the images were of: 0 0.045449 -844.235414 0.000000 1 0.029524 -842.154981 2.080433 2 0.041430 -841.204198 3.031216 3 0.024248 -841.924670 2.310744 4 0.246999 -844.234075 0.001339 As I want to calculate the prefactor ...
by eduard
Tue Oct 23, 2012 1:45 pm
Forum: VTSTTools
Topic: VTST version 3.0a compatibility
Replies: 4
Views: 9617

Re: VTST version 3.0a compatibility

PS. Same question for the VTST scripts.
by eduard
Tue Oct 23, 2012 1:37 pm
Forum: VTSTTools
Topic: VTST version 3.0a compatibility
Replies: 4
Views: 9617

VTST version 3.0a compatibility

Dear Graeme,

I have in my group vasp.5.2.2 15Apr09 complex. Is VTST 3.0a compatible with my VASP version ? Or - in order to use VTST 3. 0a - one needs to have Vasp 5.3.x ? If so, which would be the VTST version I should use ?

Wishing you a great day,
Eduard
by eduard
Fri Sep 28, 2012 3:22 pm
Forum: VTSTTools
Topic: Slow convergence
Replies: 1
Views: 5906

Slow convergence

Dear All, I am trying to calculate the diffusion path of an atom through a Zeolite type structure. I am using 3 images, each image having 120 atoms. Yet, after more than 300 iterations the path is not converged. The system is going on the proper route, but too slow. I have run the neb.ef script and ...
by eduard
Wed Sep 19, 2012 10:30 am
Forum: Bader
Topic: Ionic radius
Replies: 0
Views: 10274

Ionic radius

Dear All, I would like to calculate the ionic radii for a Ca-Al-O-Cl compound. Essentially Ca-Al-O atoms form cages ( zeolite like) in the middle of which Cl atoms can be found. Can I use the Bader program to get the ionic radius for the inside Cl atoms ? What I did so far is to run the bader code (...