Ashish Bhatnagar

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Questions related from Ashish Bhatnagar

Shall I go for phonon with this calculation or relaxation?

HI all,I need your kind help in phonon caculation. I have taken the fully relaxed structure (1x1x1 surface slab) and the forces are relaxed up to 8.1e-05. Then, I have taken 2x2x1 supercell of...

02 February 2016 8,930 4 View

I am getting the following error ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue?

Pleas have a look at attachment file.

01 January 2016 5,307 0 View