Cd Si volume relaxation: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 17: Line 17:
   0  0  0
   0  0  0


*POSCAR
*{{TAG|POSCAR}}
  cubic diamond
  cubic diamond
     5.5
     5.5

Revision as of 13:48, 16 March 2017

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


System = diamond Si
ISMEAR = 0; SIGMA = 0.1;
ENMAX  =  240
IBRION=2; ISIF=3 ; NSW=15
EDIFF  = 0.1E-04
EDIFFG = -0.01
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  0.125

Download

diamondSivolrel.tgz


To the list of examples or to the main page