Search found 4 matches

by meb7pz
Wed Aug 01, 2018 6:30 pm
Forum: VTSTTools
Topic: Error in neb2dim.pl Run
Replies: 0
Views: 16617

Error in neb2dim.pl Run

I received the following error attempting to run an dimer run on CH4 adsorbing to Pt11, after running vfin.pl, nebresult.pl, neb2dim.pl: running on 128 total cores distrk: each k-point on 128 cores, 1 groups distr: one band on 16 cores, 8 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35...
by meb7pz
Wed Jun 06, 2018 8:04 pm
Forum: VTSTTools
Topic: Dynamical Matrix Calculation Issue
Replies: 1
Views: 7796

Dynamical Matrix Calculation Issue

I am running a dynamical matrix calculation on a CH4 physisorbed to a Pt(111) lattice (structurally optimized (IBRION=3) POSCAR/CONTCAR and POTCAR attached) and would like to visualize the frequencies, specifically an imaginary frequency that I determined for the system using IBRION = 5. I have gene...
by meb7pz
Wed Jun 06, 2018 5:09 pm
Forum: VTSTTools
Topic: Perl script "vfin.pl" results in empty "Output" directory
Replies: 1
Views: 7800

Perl script "vfin.pl" results in empty "Output" directory

Upon running the aforementioned vfin.pl script following a VASP minimization, the script zips the OUTCAR and creates an output directory, but does not populate the directory with the expected results, or any files for that matter. Any thoughts?
by meb7pz
Thu Sep 14, 2017 12:35 am
Forum: VTSTTools
Topic: Identifying normal modes without DISPLACECAR
Replies: 1
Views: 7262

Identifying normal modes without DISPLACECAR

I am attempting to identify which modes are vibrational, translational, or rotational from for a transition state created from a Dimer calculation. I am trying to visualize the modes for each frequency using VMD and have visualized all of the modes in a single movie by creating a *.xyz file using xd...