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Difference between revisions of "Beta-tin Si"

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*{{TAG|INCAR}}
+
{{Template:Bulk_systems - Tutorial}}
  {{TAGBL|System}} = diamond Si
+
 
 +
== Task ==
 +
 
 +
Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.
 +
 
 +
== Input ==
 +
 
 +
=== {{TAG|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
 +
 
 +
=== {{TAG|INCAR}} ===
 +
  {{TAGBL|System}} = beta Si
 
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
 
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
 
  {{TAGBL|ENMAX}}  =  240
 
  {{TAGBL|ENMAX}}  =  240
Line 7: Line 26:
 
  {{TAGBL|EDIFFG}} = -0.01
 
  {{TAGBL|EDIFFG}} = -0.01
  
*{{TAG|KPOINTS}}
+
=== {{TAG|KPOINTS}} ===
 
  k-points
 
  k-points
 
   0
 
   0
Line 14: Line 33:
 
   0  0  0
 
   0  0  0
  
*{{TAG|POSCAR}}
+
== Calculation ==
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 ==
+
This example is completely analagous to {{TAG|cd Si volume relaxation}}.
{{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]
+
[[Media: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]]
+
{{Template:Bulk_systems}}
 +
 
 +
Back to the [[The_VASP_Manual|main page]].
  
 
[[Category:Examples]]
 
[[Category:Examples]]

Latest revision as of 08:34, 14 November 2019

Task

Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.

Input

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

INCAR

System = beta 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

Calculation

This example is completely analagous to cd Si volume relaxation.

Download

2_5_beta-tinSi.tgz

Back to the main page.