VASP Example Run for Calcium: Input files
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Latest revision as of 15:14, 27 April 2017
Al_FCC a= 4.05 #Header line 4.05 #Scaling parameter to the next three lines of lattice vectors 0.000 0.500 0.500 #Three basis vectors 0.500 0.000 0.500 0.500 0.500 0.000 1 # No of atoms Direct #Could be direct or cartesian 0.0000000000 0.0000000000 0.0000000000 #atom positions
Could be downloadable from: /usr/local/vasp/ Depending on which potential you would like to use, go to:
- PAW (Projected augmented wave),
- PAW-GGA (Projected augmented wave-generalized gradient approximation),
- PS (Pseudopotential) etc.
To access these files you need to be a member of vasp group. There are four sub-folders: pot, pot_GGA, potpaw, and potpaw_GGA at /usr/local/vasp/.
MK11x11x2 #header file 0 Monkhorst #Style of Kpoints 11 11 11 #Numbers 0 0 0
ISMEAR = -5 IBRION = 2 LWAVE = .FALSE. LCHARG = .FALSE. ENCUT = 250.00