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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__NOTOC__
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==== POSCAR ====
 +
<pre>
 +
Al_FCC a= 4.05 #Header line
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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
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0.500  0.500  0.000
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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>
 +
 
==== POTCAR ====
 
==== POTCAR ====
could be downloadable from: /usr/local/vasp/
+
Could be downloadable from: /usr/local/vasp/
depending on which potential you would like to use:
+
Depending on which potential you would like to use, go to:
 
* PAW (Projected augmented wave),  
 
* PAW (Projected augmented wave),  
 
* PAW-GGA (Projected augmented wave-generalized gradient approximation),  
 
* PAW-GGA (Projected augmented wave-generalized gradient approximation),  
 
* PS (Pseudopotential) etc.
 
* PS (Pseudopotential) etc.
 +
 +
<font color="red"> 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/.</font>
 +
 
==== KPOINTS ====
 
==== KPOINTS ====
 
<pre>
 
<pre>
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ENCUT = 250.00
 
ENCUT = 250.00
 
</pre>
 
</pre>
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 +
[[Category:Metals]]
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[[Category:VASP]]
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[[Category:Electronic Scale]]

Latest revision as of 16:14, 27 April 2017

[edit] 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

[edit] 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/.

[edit] KPOINTS

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

[edit] INCAR

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