UT theoretical chemistry code forum

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...

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...

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...

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...

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...

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?