Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "Beta-tin Si"

From Vaspwiki
Jump to navigationJump to search
Line 2: Line 2:
  
 
== Task ==
 
== Task ==
 +
 +
Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.
  
 
== Input ==
 
== Input ==
Line 32: Line 34:
  
 
== Calculation ==
 
== Calculation ==
 +
 +
This example is completely analagous to {{TAG|}}
  
 
== Download ==
 
== Download ==

Revision as of 11:50, 10 May 2017

Task

Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.

Input

POSCAR

beta Sn
    4.9000000000000
 1.0    0.0     0.0
 0.0    1.0     0.0
 0.5    0.5     0.26
  2
Direct
 -0.125 -0.375  0.25
  0.125  0.375 -0.25

INCAR

System = beta Si
ISMEAR = 0; SIGMA = 0.1;
ENMAX  =  240
IBRION=2; ISIF=3 ; NSW=15
EDIFF  = 0.1E-04
EDIFFG = -0.01

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

Calculation

This example is completely analagous to [[]]

Download

2_5_beta-tinSi.tgz


To the list of examples or to the main page