Search found 6 matches

by nidhit
Mon Jun 03, 2024 4:59 pm
Forum: VTSTTools
Topic: Comparison of CI-NEB and Dimer Methods for Transition State Localization
Replies: 1
Views: 48612

Re: Comparison of CI-NEB and Dimer Methods for Transition State Localization

In a follow up to the above question, what should we do when we get two imaginary frequencies in the transition state obtained using CI-NEB? For example, I looked into the CO+O -> CO2 step on 3X3 Pt(111) with sufficient vacuum slab. The initial and final states are optimized and the CI-NEB calculati...
by nidhit
Mon Feb 26, 2024 6:31 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 105409

Re: VASP-MD velocities and VACF

From OSZICAR after first step: T = 1400K and Ek = 0.5429 eV From VDATCAR after first step: KINETIC ENERGY (eV): 0.420320920660327 TEMP EFF (K): 1625.874061504934843 Could you kindly provide insight on whether the differences observed in the VDATCAR values are within acceptable limits, considering th...
by nidhit
Thu Feb 22, 2024 11:12 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 105409

Re: VASP-MD velocities and VACF

nidhit wrote: > I have used the xdat2vdat.pl script from the link provided by you. Still, I > am encountering differences between the kinetic energy values in the OUTCAR > and VDATCAR files. The SMASS value is zero. Can you give any insights as to > how the calculation of temperature and kinetic ene...
by nidhit
Fri Jan 12, 2024 8:48 am
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 105409

Re: VASP-MD velocities and VACF

I checked the code and found that the POMASS value from OUTCAR has been used for the mass of the respective atoms (which is the molar mass). In the line 93 of the script, these mass values have been stored without converting them into kg/atom. Is that the issue for the different kinetic energies and...
by nidhit
Sat Jan 06, 2024 1:02 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 105409

Re: VASP-MD velocities and VACF

I have used the xdat2vdat.pl script from the link provided by you. Still, I am encountering differences between the kinetic energy values in the OUTCAR and VDATCAR files. The SMASS value is zero. Can you give any insights as to how the calculation of temperature and kinetic energies in OSZICAR diffe...
by nidhit
Mon Dec 04, 2023 12:10 pm
Forum: VTSTTools
Topic: Comparison of CI-NEB and Dimer Methods for Transition State Localization
Replies: 1
Views: 48612

Comparison of CI-NEB and Dimer Methods for Transition State Localization

I'm curious about the effectiveness of two methods, CI-NEB and Dimer, in finding transition states. (i) Which one of the two is better? (ii) What criteria can be used to determine the accuracy of the transition state obtained through CI-NEB?