Cd Si relaxation: Difference between revisions

Revision as of 15:12, 14 March 2017

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

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

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  0.130

@@ Line 27: / Line 27: @@
    -0.125 -0.125 -0.125
 .125  0.125  0.130
-== Used INCAR Tags ==
-{{TAG|ENCUT}}, {{TAG|IBRION}}, {{TAG|ICHARG}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==