UT theoretical chemistry code forum

I rerun the anchor images and Cl-NEB with ISYM=0. I followed the same procedure for Cl-NEB as described above i.e. CG and then QN. Even after ISYM=0, I am getting the same result as before.I see that the CONTCARS of anchor images are not much different with symmetry off and on case (max change 10^-5...

I will re run them with symmetry turn off.
Just want to clarify 1-image band also means 1 image Cl-NEB right?
I will also make note of inexpensive settings.Thanks for the tip.
-Ravi

Thank you for your prompt reply. I am sorry that I did not make myself clearer.I just realized that my first post is not exactly coherent with the second post. Let me explain you from starting. ->00/ and 02/ folders have anchor image (endpoints) which are metastable (I calculated the eigenvalues of ...

Thank you very much for your reply. I am attaching the required files to run the single image Cl-NEB. Firstly, I ran the 10 steps with CG on POSCAR obtained by nebmake.pl to get a good estimate of POTIM and positions. So, the CONTCAR obtained using CG is used as POSCAR which is finally optimised usi...

Hi, I am carrying out an one intermediate, climbing NEB calculation in Mg. I am trying to figure out the transition state for an solute between two interstitial sites Octahedral and Non basal crowdion site. My initial guess is obtained using nebmake.pl. I am using an force convergence of 0.005eV/A. ...

Hello I am trying to compile NEB with vasp4.6. I downloaded the package vtstcode_v2.04b.tar.gz I made the following changes in main.F as instructed bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \ fire.o lanczos.o neb.o qm.o opt.o On compilation i got the error make: *** No rule to make...