Beta-tin Si: Difference between revisions

Revision as of 15:12, 14 March 2017

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

beta Sn
    4.9000000000000
 1.0    0.0     0.0
 0.0    1.0     0.0
 0.5    0.5     0.26
  2
Direct
 -0.125 -0.375  0.25
  0.125  0.375 -0.25

@@ Line 24: / Line 24: @@
    -0.125 -0.375  0.25
 .125  0.375 -0.25
-== Used INCAR Tags ==
-{{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==