UT theoretical chemistry code forum

Hi, I have two questions. 1. How can I prove the found TS using the dimer and NEB methods is the one connecting with my initial state and final state (use imaginary vibration mode?). 2. If there are two TSs between the initial state and the final state, how to find them using the dimer method (from ...

Thank you. I have made a mistake in the defination of the distance generated by the script nebbarrier.pl.

Hi, When the script nebbarrier.pl is used, the file neb.dat is obtained. In this file, I can get the distance between images along the reaction coordinate. And the script dist.pl can also result in the distance between two configurations. However, I found the resulted distances of these two script w...

Thank you very much.

Hi, Prof. Greame One of my dimer calculations is stopped because of power cut. Then I have used the vfin.pl script to generate a new run. I found that the MODECAR was updated while the generated POSCAR was different from both POSCAR and CONTCAR as the previous run was shut down. Can you tell me why?...

Hi, Recently, I have calculated the d-band center of the Ni(111) surface using the VASP code and the script "doslanalyze.pl". The result is "-1.16 eV", while the corresponding value from Norslov's group (Phys. Rev. Lett. 1996, 76, 2141) is "-1.48 eV" which is calculated...

Hi,

It works. Thank you very much.


Yi-An

Hi, Sorry to post this thread to this forum. I can not find the appropriate location. When I use the "doslanalyze" script to calculate the d-band center of the Ni(100) surface, the obtained values are always positive, which are not consistent with the results listed in the literature. I th...

Hi,

Using the NEB or dimer method, I can get the energy barrier at 0 K, right? However, if the temperature of reaction is very high, e.g. 1200 C, how can I get the energy barrier at that temperature, although the energy barrier is almost constant in a small temperature range.

Thanks.

Yi-An

Thank you for your reply. I find the efficiency of my used method (use the modemake.pl to generate the MODECAR and use the nebmake.pl to interpolate the guessed saddle point) is much lower than your mentioned method (first run a neb calculation, and then use the neb2dim.pl to generate the POSCAR and...

Hi, When I run a dimer calculation, I firstly get the initial and the final states, and then use the "modemake.pl" to generate the MODECAR file between these two configurations. My question is how to generate the POSCAR in the dimer run. If I kown the transition state approxmately, can I s...

Hi, I am running a dimer calculation. Firstly, the configurations of the initial state and the final state were established by the vasp code. Then I used the CI-NEB method to find the saddle point with the forces on the atoms in all images less than 0.1 eV/A. Using the script neb2dim.pl, I set up a ...

Sorry for my question!

It's the compilation error!

It's working now!

Yes, I compiled the VASP 4.6.31 code with all your provided sourcecode. When the vasp4.6.26 is used, I can get the force and energy not only in a neb or dimer calculation, but also in a simple optimization calculation. However, now, when I run this script for the vasp4.6.31 calculations, nothing is ...

Firstly, I am sorry to ask this question here. Thank you for your script "vef.pl". When I use it for the vasp 4.6.26 runs, it works well. However, recently, after I update the VASP code to the version 4.6.31, it can not work any more. I think the format of the VASP code may be changed. It ...