Cd Si relaxation: Difference between revisions

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{{Template:Bulk_systems}}
{{Template:Bulk_systems}}


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


----
Relaxation of the internal coordinates of a perturbed cd Si structure.
*{{TAG|INCAR}}
 
== Input ==
 
=== {{TAG|POSCAR}} ===
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
 
=== {{TAG|INCAR}} ===
  {{TAGBL|System}} = diamond Si
  {{TAGBL|System}} = diamond Si
  {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2
  {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2
Line 12: Line 26:
  {{TAGBL|ISIF}}  =  2
  {{TAGBL|ISIF}}  =  2


*{{TAG|KPOINTS}}
=== {{TAG|KPOINTS}} ===
  k-points
  k-points
   0
   0
Line 19: Line 33:
   0  0  0
   0  0  0


*{{TAG|POSCAR}}
== Calculation ==
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


== Download ==
== Download ==

Revision as of 06:57, 3 May 2017

Task

Relaxation of the internal coordinates of a perturbed cd Si structure.

Input

POSCAR

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

INCAR

System = diamond Si
ISTART = 0 ; ICHARG=2
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
NSW    =  5; IBRION =  2
ISIF   =  2

KPOINTS

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

Calculation

Download

diamondSirel.tgz


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