Cd Si relaxation: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 3: Line 3:
----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
  System = diamond Si
  {{TAGBL|System}} = diamond Si
  ISTART = 0 ; ICHARG=2
  {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2
  ENCUT  =    240
  {{TAGBL|ENCUT}} =    240
  ISMEAR = 0; SIGMA = 0.1;
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
  NSW    =  5; IBRION =  2
  {{TAGBL|NSW}}   =  5; {{TAGBL|IBRION}} =  2
  ISIF  =  2
  {{TAGBL|ISIF}}   =  2


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}

Revision as of 14:02, 14 March 2017

Description: relax the internal coordinates of a perturbed cd Si structure.


System = diamond Si
ISTART = 0 ; ICHARG=2
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
NSW    =  5; IBRION =  2
ISIF   =  2
k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0
cubic diamond
   5.5
 0.0    0.5     0.5
 0.5    0.0     0.5
 0.5    0.5     0.0
  2
Direct
 -0.125 -0.125 -0.125
  0.125  0.125  0.130

Used INCAR Tags

ENCUT, IBRION, ICHARG, ISIF, ISMEAR, ISTART, NSW, SIGMA, SYSTEM

Download

diamondSirel.tgz


To the list of examples or to the main page