Requests for technical support from the VASP group should be posted in the VASP-forum.

Difference between revisions of "Beta-tin Si"

From Vaspwiki
Jump to navigationJump to search
Line 1: Line 1:
 
*{{TAG|INCAR}}
 
*{{TAG|INCAR}}
  System = diamond Si
+
  {{TAGBL|System}} = diamond Si
  ISMEAR = 0; SIGMA = 0.1;
+
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
  ENMAX  =  240
+
  {{TAGBL|ENMAX}} =  240
  IBRION=2; ISIF=3 ; NSW=15
+
  {{TAGBL|IBRION}}=2; {{TAGBL|ISIF}}=3 ; {{TAGBL|NSW}}=15
  EDIFF  = 0.1E-04
+
  {{TAGBL|EDIFF}} = 0.1E-04
  EDIFFG = -0.01
+
  {{TAGBL|EDIFFG}} = -0.01
  
 
*{{TAG|KPOINTS}}
 
*{{TAG|KPOINTS}}

Revision as of 14:00, 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

Used INCAR Tags

EDIFF, EDIFFG, ENMAX, IBRION, ISIF, ISMEAR, NSW, SIGMA, SYSTEM

Download

2_5_beta-tinSi.tgz


To the list of examples or to the main page