Cd Si volume relaxation

From VASP Wiki

Description: relax the internal coordinates, volume, and cell shape, of cd Si.


  • INCAR
System = diamond 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
  • 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  0.125

Download

diamondSivolrel.tgz


To the list of examples or to the main page