Search found 11 matches

by kra268
Fri Jul 16, 2021 5:14 pm
Forum: VTSTTools
Topic: Identifying vib modes that contribute to entropy
Replies: 3
Views: 242

Re: Identifying vib modes that contribute to entropy

Hello Graeme,

Thank you so much for helping me understand this! I was able to visualize the modes with dymmodes2xyz.pl script! Have a nice day!

Regards,
Keerthan.
by kra268
Tue Jul 13, 2021 3:12 pm
Forum: VTSTTools
Topic: Identifying vib modes that contribute to entropy
Replies: 3
Views: 242

Re: Identifying vib modes that contribute to entropy

For convenience, here's the freq.dat file: 77.734380 cm^{-1} ... 0 89.764817 cm^{-1} ... 0 99.958151 cm^{-1} ... 0 103.766658 cm^{-1} ... 0 104.791463 cm^{-1} ... 0 124.317975 cm^{-1} ... 0 132.243987 cm^{-1} ... 0 134.403241 cm^{-1} ... 0 135.684423 cm^{-1} ... 0 138.396969 cm^{-1} ... 0 140.342585...
by kra268
Mon Jul 12, 2021 8:43 pm
Forum: VTSTTools
Topic: Identifying vib modes that contribute to entropy
Replies: 3
Views: 242

Identifying vib modes that contribute to entropy

Hello everyone! I am new to the entropy calculation from vib frequencies. I have attached a completed vib freq calculation with some surface atoms(17) included and I am trying to identify the modes responsible for entropy contribution in the adsorbed state. I see a lot of literature where people con...
by kra268
Thu May 06, 2021 4:59 pm
Forum: VTSTTools
Topic: many imaginary freq for initial minimum
Replies: 3
Views: 1205

Re: many imaginary freq for initial minimum

Hello Graeme!

Hope you are doing well.
I resolved this problem by including more atoms (top two layers) from the slab in the calculation. Now I have no imaginary modes (as expected).
Thank you for your time on this!

Regards,
Keerthan.
by kra268
Tue May 04, 2021 4:14 pm
Forum: VTSTTools
Topic: about dipole correction of slab model
Replies: 3
Views: 12696

Re: about dipole correction of slab model

Hello Arindam,

Just to clarify, if we do not use LDIPOL = TRUE, we would not see a 'bump on the potential line when we plot for the WF from the LOCPOT file?

Thank you!
by kra268
Tue Apr 27, 2021 8:34 pm
Forum: VTSTTools
Topic: many imaginary freq for initial minimum
Replies: 3
Views: 1205

many imaginary freq for initial minimum

Hello everyone! I hope you are all doing well in these difficult times! I am trying to calculate the ZPE for the initial minimum of an elementary step. After the dymmatrix calculation, I get 23 imaginary frequencies of which most of them are near zero. I used the dymzpbar.pl script and it resulted i...
by kra268
Fri Dec 04, 2020 5:07 pm
Forum: VTSTTools
Topic: Illegal division by 0 with dymmatrix_v5.4.pl
Replies: 3
Views: 2486

Re: Illegal division by 0 with dymmatrix_v5.4.pl

Oh! That's a terrible mistake. Looks like I forgot to copy the TS to POSCAR! Thank you so much for identifying that. I will be more careful from now on.
by kra268
Thu Dec 03, 2020 6:19 pm
Forum: VTSTTools
Topic: Illegal division by 0 with dymmatrix_v5.4.pl
Replies: 3
Views: 2486

Illegal division by 0 with dymmatrix_v5.4.pl

Hello Graeme! I am trying to extract the freq from the dynamical matrix calculation using the dymmatrix.pl script. I got an error "Illegal division by zero at /*/dymmatrix.pl at line 170". I saw on the forum that this was addressed before with a new v5.4 script. I used that script too and ...
by kra268
Tue Nov 03, 2020 8:52 pm
Forum: VTSTTools
Topic: Two imaginary vib modes for TS
Replies: 3
Views: 2732

Re: Two imaginary vib modes for TS

Thank you Graeme! I finally got one imaginary freq and I believe it was both those issues you pointed to. Now I only need to converge it w.r.t displacements and include more surface atoms!
by kra268
Fri Oct 30, 2020 5:30 pm
Forum: VTSTTools
Topic: Two imaginary vib modes for TS
Replies: 3
Views: 2732

Re: Two imaginary vib modes for TS

My apologies, I forgot to post the freq.dat: For displacement of 0.005: 857.231119 cm^{-1} ... 1 171.311052 cm^{-1} ... 1 85.785600 cm^{-1} ... 0 103.662689 cm^{-1} ... 0 136.663746 cm^{-1} ... 0 209.776436 cm^{-1} ... 0 238.833204 cm^{-1} ... 0 284.304291 cm^{-1} ... 0 318.386608 cm^{-1} ... 0 360....
by kra268
Fri Oct 30, 2020 4:10 pm
Forum: VTSTTools
Topic: Two imaginary vib modes for TS
Replies: 3
Views: 2732

Two imaginary vib modes for TS

Hello Graeme and Andri, Hope you are doing well! I am trying to find the vib modes for a possible TS (CH3CHCOOH to CH3CCOOH) of dehydrogenation. The surface is a Ni[111] 5 layers and bottom two constrained. I obtained the saddle point from NEB followed by dimer calculations. The forces on the dimer ...