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 ...
Search found 4 matches
- Wed Aug 01, 2018 6:30 pm
- Forum: VTSTTools
- Topic: Error in neb2dim.pl Run
- Replies: 0
- Views: 143866
- Wed Jun 06, 2018 8:04 pm
- Forum: VTSTTools
- Topic: Dynamical Matrix Calculation Issue
- Replies: 1
- Views: 79417
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 ...
- Wed Jun 06, 2018 5:09 pm
- Forum: VTSTTools
- Topic: Perl script "vfin.pl" results in empty "Output" directory
- Replies: 1
- Views: 79848
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?
- Thu Sep 14, 2017 12:35 am
- Forum: VTSTTools
- Topic: Identifying normal modes without DISPLACECAR
- Replies: 1
- Views: 80436
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 ...