VASP Example Run for Calcium: Input files

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Revision as of 16:14, 27 April 2017

POSCAR

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

POTCAR

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/.

KPOINTS

MK11x11x2	#header file
 0		
Monkhorst	#Style of Kpoints
 11 11 11	#Numbers
 0  0  0

INCAR

ISMEAR = -5
IBRION = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ENCUT = 250.00
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