Beta-tin Si: Difference between revisions

Latest revision as of 08:34, 14 November 2019

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

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

System = beta 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

This example is completely analagous to cd Si volume relaxation.

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@@ Line 1: / Line 1: @@
-*{{TAG|INCAR}}
+{{Template:Bulk_systems - Tutorial}}
- System = diamond Si
- ISMEAR = 0; SIGMA = 0.1;
- ENMAX  =  240
- IBRION=2; ISIF=3 ; NSW=15
- EDIFF  = 0.1E-04
- EDIFFG = -0.01
-*{{TAG|KPOINTS}}
+== Task ==
- k-points
+Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.
- Monkhorst Pack
-11 11
+== Input ==
-  0  0
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
   beta Sn
 .9000000000000
@@ Line 25: / Line 18: @@
 .125  0.375 -0.25
-== Used INCAR Tags ==
+=== {{TAG|INCAR}} ===
-{{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
+ {{TAGBL|System}} = beta Si
+ {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
+ {{TAGBL|ENMAX}}  =  240
+ {{TAGBL|IBRION}}=2; {{TAGBL|ISIF}}=3 ; {{TAGBL|NSW}}=15
+ {{TAGBL|EDIFF}}  = 0.1E-04
+ {{TAGBL|EDIFFG}} = -0.01
+=== {{TAG|KPOINTS}} ===
+ k-points
+ Monkhorst Pack
+11 11
+  0  0
+== Calculation ==
+This example is completely analagous to {{TAG|cd Si volume relaxation}}.
 == 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]]