UT theoretical chemistry code forum

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).

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 ...

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 ...

Did not got attached before.

Dear Prof. Graeme,

Thank you for your amability ! I attach here the POSCAR_00 file as well as the .con file, POSCAR_00.con.

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 ...

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 ...

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 ...

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 ...

PS. I am sorry for the type spelling. I spent all the night doing calculations and I am bit tired.

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 ...

PS. Same question for the VTST scripts.

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

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 ...

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 ...