UT theoretical chemistry code forum

Dear Prof. Graeme,

I have shared you files on DROPBOX.

https://www.dropbox.com/home

Thank You
Shilendra

Dear Prof. Graeme,

My files after compressing (removing CHG and WAV) are 368 Mb but when I am attaching it is showing error. What should I do ?

Thank You
Shilendra

Dear Prof. Graeme, I learned ssNEB calculation on Na system. Now I am doing ssNEB calculation on my system of interest rare earth vanadates. My unit cell is having 24 atoms monoclinic and tetragonal geometry. I am taking 5 images but calculation is not converging. In my machine user has limit one jo...

Dear Prof. Graeme thank you for your help and support ! As I understood from your post final converged result (NSW=1) should be consider in case cell is changing shape (i.e. POSCAR and CONTCAR having much difference or any other criteria for knowing cell is changing shape) and calculation can be don...

Dear Prof. Graeme, As per above discussion I was facing problem one intermediate image having lower energy than endpoint energy. As you suggested repeat the restart process until the ssNEB finishes after one iteration. I repeated calculation 5 times after that job finished in 2 iteration (NSW=2). Af...

Dear Prof. Graeme, thank you for your help and support, I have cleared so many things about ssNEB calculation, Now I am trying it for my system of interest. For rerun calculations, I tried vfin.pl target_dir script but I could not do. I kept vtst script folder in main directory with INACR POTCAR and...

Dear Prof. Graeme, As you said in above post repeat the restart process until the ssNEB finishes after one iteration. I want to ask here, is this repeat restart process necessary every time for ssNEB calculations or when we are not getting reasonable result then we should repeat the restart process ...

Dear Prof. Graeme, I implemented all your above suggestions. Now I am getting same results with standard pseudopotential PBE_Na and and PBE_Na_pv. But only problem is that I gave 5 images 6 is the final images. I am getting image 5 is more stable than final image 6. Why is it so ? I have relaxed ima...

Thank You Dear Prof. Graeme,

I will implement your suggestions. For restarting calculation I have to do CONTCAR to POSACR inside each image folder and ISTART=1.
Is this right way as usual we do for restart calculation.

Shilendra

Dear Prof. Graeme in my earlier posts I sent you my ssNEB results for Na system. You looked that and told it is reasonable. In that calculation I took standard PBE Na pseudopotential (PBE_Na). Now same calculation I tried with PBE Na_pv pseudopotential but I am not getting same trend of energy. Resu...

Dear Prof. Graeme thank you ! As you said if two geometries do not have equal number of atoms then we can not do ssNEB calculation. 1. My query is that If we able to make number of atoms equal in two geometries by making supercell of different dimensions in that case can we do ssNEB calculation ? 2....

Dear Prof. Graeme and Penghao Xiao thank you for your help and support always ! I have some queries regarding ssNEB. 1. If initial and final geometries do not have equal number of atoms still we can do ssNEB calculation. How will do ssNEB calculation in that case ? 2. How does choose KPOINTS in ssNE...

Dear All, I am learning ssNEB on Fe system from hexagonal to BCC phase. I am doing calculation with VTST tools installed with VASP. I am facing two problem my system is running only on IOPT=3 tag if I am giving IOPT=2 and 1 then job is killing suddenly. Where is problem ? Other thing is that I did s...