UT theoretical chemistry code forum

Dear Sir,

I am getting the following:



NEB: Tangent
----------------------------------------------
0.28401 0.15083 -0.85009
-0.03674 0.01548 0.02125
-0.06085 0.03615 -0.02879
-0.02719 -0.02189 -0.02387
-0.02327 -0.01379 -0.02847
-0.09571 0.01797 -0.05116
-0.09799 0.03135 0.09570
0.01741 ...

Dear Sir,

In case of NEB calculation (as implemented in VASP) the OUTCAR prints the CHAIN+TOTAL forces which have to be looked to check the convergence criteria (0.01eV/Angst in my case) has been met or not (as you said) but for the CI-NEB calculation there is no CHAIN+TOTAL forces printed in the ...

Thank you very much, sir.

Dear Sir,

Just one query when looking at the OUTCAR files, should I look at the CHAIN+TOTAL forces to meet the convergence criteria (0.01eV/Angst in my case) or the individual CHAIN forces and TOTAL forces to meet the convergence criteria also?

Thank you very much sir for clearing my doubts.

Thank you very much sir for clearing my doubts.

But why the coordinates of the atom 1, which moves, are coming out the range (of the initial and the final structure) in the image structures?

Sir,

1.I have ordered the atoms in the proper way and then used nebmake.pl. Now everything is coming nice expect the coordinate of the single atom which will diffuse (No 1 in the attached file).

2. Can we only interpolate the position of the atom which is diffusing and let the other atom be at ...

Thank you, sir, for your reply.

I realized is that the initial and final ion positions differ very much and they are not in order. But I have one doubt if you please look at the .xsf files, there is only one atom 1 and the x coordinate of that in initial structure is 6.402489 , in final strucutre ...

Dear Sir,

I have used nebmake.pl to create 1 image, but every time the image is created outside the zone of the initial and final state and sometimes the image structure is completely different. Here I attached the initial, image and the final states' POSCAR and POSCAR.xsf files. Please look at ...