VTST script

Vasp transition state theory tools

Moderator: moderators

Post Reply
eduard
Posts: 21
Joined: Tue Sep 02, 2008 1:40 pm

VTST script

Post by eduard »

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_00 <--- , then I get the neighdist.dat file by: ---> neighbors.pl POSCAR_00.con 22 <---, where the POSCAR has more than 22 atoms).

When I changed to V_3.0a, I have no problems in obtaining the POSCAR_00.con file ( which is identical with the POSCAR_00.con obtained in V_2.04b), but the neighdist.dat file is empty. It is created, but it is empty. To be sure that there is no linkage problem, I have removed from the V_2.04b directory the sources, and replace them with the one from V_3.0a. The V_2.04b directory is in the $PATH

I know that sometimes the POSCAR format ( header) can be important. My POSCAR_00 looks like:

Ca Al O Cl
1.00000000000000
12.1099999999999994 0.0000000000000000 0.0000000000000000
0.0000000000000000 12.1099999999999994 0.0000000000000000
0.0000000000000000 0.0000000000000000 12.1099999999999994
Ca Al O Cl
24 28 64 4
Selective dynamics
Direct
0.6331466581624139 0.0001361969711708 0.2499118897572640 T T T
-------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------
0.0026814098766773 0.7503589611503628 0.6249027696293884 T T T

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
-------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------

Is it a format problem or something ?
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: VTST script

Post by graeme »

It may be, if you are willing to post (or email) your POSCAR file, I'll see what's going wrong.
eduard
Posts: 21
Joined: Tue Sep 02, 2008 1:40 pm

Re: VTST script

Post by eduard »

Dear Prof. Graeme,

Thank you for your amability ! I attach here the POSCAR_00 file as well as the .con file, POSCAR_00.con.
eduard
Posts: 21
Joined: Tue Sep 02, 2008 1:40 pm

Re: VTST script

Post by eduard »

Did not got attached before.
Attachments
poscars.tar
POSCAR files
(30 KiB) Downloaded 542 times
graeme
Site Admin
Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: VTST script

Post by graeme »

Is the issue that the neighbors.pl script works directly on the POSCAR file, and not the con file?
eduard
Posts: 21
Joined: Tue Sep 02, 2008 1:40 pm

Re: VTST script

Post by eduard »

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.
Post Reply