Erakulan E Siddharthan

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Questions related from Erakulan E Siddharthan

Is climbing - nudged elastic band (Cl-NEB) calculation enough to validate barrier energy calculations?

I am performing C-NEB using VASP for barrier energy calculations and I am suggested to calculate vibrational frequency for each states (initial, transition and final). In several research articles...

04 November 2019 8,765 2 View

How to automate job submitting to queue after another job finishes?

Is there a way to modify an ".sh" file to automatically call another .sh in another directory after it completes; as sometimes number of job in a queue is limited. Also i believe cant use qsub -W...

12 February 2019 1,797 2 View

What is the significance of using odd or even K points in VASP-DFT calculation?

Which K points are preferred and what is the relation of it with ISYM tag?

28 November 2018 7,751 6 View