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
(Created page with '*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 …')
 
Line 26: Line 26:
  
 
== Download ==
 
== Download ==
[http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz]
+
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz]
  
 
----
 
----

Revision as of 18:06, 4 June 2012

  • 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
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

Download

2_5_beta-tinSi.tgz


To the list of examples or to the main page