VASP Example Run for Calcium: Input files

From EVOCD
(Difference between revisions)
Jump to: navigation, search
Line 1: Line 1:
 +
__NOTOC__
 
==== POSCAR ====
 
==== POSCAR ====
 
<pre>
 
<pre>

Revision as of 12:14, 27 August 2010

POSCAR

Ca_BCC a= 2.87		#Header line
5.00		#Scaling parameter to the next three lines of lattice vectors
-0.500  0.500  0.500	#Three basis vectors
0.500  -0.500  0.500
0.500  0.500  -0.500
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:

  • 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 unit vasp group. There are four sub-folders: pot, pot_GGA, potpaw, and potpaw_GGA. How they realte to the bullets above (PAW, PS, etc)?

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
Personal tools
Namespaces

Variants
Actions
home
Materials
Material Models
Design
Resources
Projects
Education
Toolbox