Cd Si relaxation: Difference between revisions

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Line 17: Line 17:
   -0.125 -0.125 -0.125
   -0.125 -0.125 -0.125
   0.125  0.125  0.130
   0.125  0.125  0.130
*Break of symmetry in standard diamond structure: change z position from 0.125 to 0.130.


=== {{TAG|INCAR}} ===
=== {{TAG|INCAR}} ===

Revision as of 07:11, 9 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
  • Break of symmetry in standard diamond structure: change z position from 0.125 to 0.130.

INCAR

System = diamond Si
ISTART = 0 ; ICHARG=2
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
NSW    =  5; IBRION =  2
ISIF   =  2
  • 5 relaxation steps (NSW=5).
  • Conjugate-gradient algorithm (IBRION=2).
  • Relaxation only of internal parameters (ISIF=2).

KPOINTS

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

Calculation

Download

diamondSirel.tgz


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