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Difference between revisions of "Beta-tin Si"

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Line 1: Line 1:
*INCAR
+
*{{TAGINCAR}}
 
  System = diamond Si
 
  System = diamond Si
 
  ISMEAR = 0; SIGMA = 0.1;
 
  ISMEAR = 0; SIGMA = 0.1;
Line 7: Line 7:
 
  EDIFFG = -0.01
 
  EDIFFG = -0.01
  
*KPOINTS
+
*{{TAG|KPOINTS}}
 
  k-points
 
  k-points
 
   0
 
   0
Line 14: Line 14:
 
   0  0  0
 
   0  0  0
  
*POSCAR
+
*{{TAG|POSCAR}}
 
  beta Sn
 
  beta Sn
 
     4.9000000000000
 
     4.9000000000000
Line 24: Line 24:
 
   -0.125 -0.375  0.25
 
   -0.125 -0.375  0.25
 
   0.125  0.375 -0.25
 
   0.125  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 ==
 
== Download ==
 
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz]
 
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz]
 
 
----
 
----
 
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
  
 
[[Category:Examples]]
 
[[Category:Examples]]

Revision as of 14:01, 16 February 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