UT theoretical chemistry code forum

Dear Administrator,

I have downloaded and used the new version 2.03. Still the problem of having different energy gradiances for dimer output and for single point output exists. Please check again. The problem still exists in the newer version also.

Dear Administrator,

I have downloaded and used the new version 2.03. Still the problem of having different energy gradiances for dimer output and for single point output, exists. Please check again. The problem still exists

Dear Administrator, I have dimer calculation completed and showing the forces less than 0.001 eV/A. Upon doing a single point calculation the forces rices to 0.04 eV/A. As previously suggested by you I have checked the CENTCAR, CONTCAR and transforming the x y z coordinates obtained in OUTCAR, but t...

Dear Administrator, Still I face the similar problem of increased energy gradiances when I do a single point calculation to check the forces. Do you have any new version of the dimer method where this has been taken care? Please do let me know, so that I can use it. Thanks for all your valuable supp...

Dear Administrator,

I have few dimer runs, which has really zero energy gradiance. I took this and did a single point geometry optimization using VASP and found higher energy gradiances of about 0.04 eV/angstrom.

Why is this happening? Or am I doing some thing wrong?

Dear Administrator, I have done few NEB image calculations and finally ended up with one image which is close to TS. And then I decided to do Dimer calculation with this structure as the starting POSCAR and MODECAR derived from the initial and final POSCARS using the modemake.pl script. Finally I en...

First I have done NEB and found a structure which is close to the saddle point. I took this POSCAR as the starting point for the dimer run. And I have done two types of calculations from this point: (1) Started the dimer calculation without mentioning MODECAR, and the program assigned itself a MODEC...

Dear All, I am having problem in predicting the TS using the dimer method. Because the criteria in dimer method is to check the calculation for zero force, the calculation is always giving a TS state irrespective of the final state. I have different final states, but the TS what I am getting is same...

Dear Administrator,

Due to unexpected causes if the dimer run stops, how can we start the calculation without loosing the half run?

Is it to start with the CONTCAR making it a POSCAR and making NEWMODECAR as MODECAR?

Am I right? Or is there some thing else?

Thank you for all your support

HI All, This is the sample dimer run I did for the already found TS using NEB method. And the DIMCAR shows that it is not convergent and the calculation is going on. MODECAR is generated randomly by the run. TRANSITION STATE POSCAR Ag (110) 4.13999999999999968 1.4142135623730001 .0000000000000000 .0...

Thank you, I will include these changes in my INCAR, and will run the calculation again.

No, I have not used this script to generate POSCAR and MODECAR. I have just taken the highest energy point I have obtained so far and which has two imaginary frequencies. I have generated MODECAR file using modemake.pl DIMCAR is as follows Step Force Torque Energy Curvature Angle 1 0.58593 4.73833 -...

Dear All, I would like to know whether the dimer method works well for the fixed substrates and the molecule alone relaxed? In my calculation I have the substrate fixed and the 6 atoms of the molecule relaxed. I have started the new version of VTST tools with the approximate POSACR close to saddle p...

Dear Administrator,

Thank you very much. This is really very helpful.

Thanks a lot for your support. I will try the new version as it is mentioned in your website.

Dear Administrator, Could you please list down the steps to be taken to run VASP with dimer method. I have many doubts about the run. I already have an approximate guess for transition state, now I want to use dimer method to get the exact TS. Please let me know step by step procedure to perform thi...