VASP Example Run for Calcium: Input files

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(Created page with '==== POTCAR ==== could be downloadable from: /usr/local/vasp/ depending on which potential you would like to use: * PAW (Projected augmented wave), * PAW-GGA (Projected augmente…')
 
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==== POSCAR ====
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<pre>
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Ca_BCC a= 2.87 #Header line
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5.00 #Scaling parameter to the next three lines of lattice vectors
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-0.500  0.500  0.500 #Three basis vectors
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0.500  -0.500  0.500
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0.500  0.500  -0.500
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1 # No of atoms
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Direct #Could be direct or cartesian
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0.0000000000    0.0000000000    0.0000000000 #atom positions
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</pre>
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==== POTCAR ====
 
==== POTCAR ====
 
could be downloadable from: /usr/local/vasp/
 
could be downloadable from: /usr/local/vasp/
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* PAW-GGA (Projected augmented wave-generalized gradient approximation),  
 
* PAW-GGA (Projected augmented wave-generalized gradient approximation),  
 
* PS (Pseudopotential) etc.
 
* PS (Pseudopotential) etc.
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 +
<font color="red"> 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)? </font>
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==== KPOINTS ====
 
==== KPOINTS ====
 
<pre>
 
<pre>

Revision as of 12:09, 27 August 2010

Contents

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
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