Cd Si relaxation

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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

Download

diamondSirel.tgz

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