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Questions related from Dinesh Thapa
Can anybody tell me how to take KPOINTS during calculation of Band Structure using HSE06 functional for the Hexagonal and Body Centered Tetragonal system.I copied from IBZKPT file and added...
19 July 2017 4,327 13 View
Can anybody explain detailed procedure to calculate Band Structure using HSE functional. I tried with what it is written in VASP wiki but it did not work.
28 June 2017 6,335 21 View
I have seen in VASP manula that ISMEAR = -5 for semiconductor. Should we need to go on changing this value for relaxation, self consistent calculation and for calculation of DOS and Band...
07 June 2017 7,065 3 View
I have a unit cell consisting of 8 atoms of CO with their position in cartesian coordinate and given lattice vector. How can i translate it into a supercell mathematically.
12 May 2017 8,784 1 View
