Beta-tin Si: Difference between revisions
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{{Template:Bulk_systems}} | {{Template:Bulk_systems - Tutorial}} | ||
== 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}} = | {{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 9: | Line 26: | ||
{{TAGBL|EDIFFG}} = -0.01 | {{TAGBL|EDIFFG}} = -0.01 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 16: | Line 33: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
This example is completely analagous to {{TAG|cd Si volume relaxation}}. | |||
== Download == | == Download == | ||
[ | [[Media:2 5 beta-tinSi.tgz| 2_5_beta-tinSi.tgz]] | ||
{{Template:Bulk_systems}} | |||
Back to the [[The_VASP_Manual|main page]]. | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 08:34, 14 November 2019
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
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
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
Back to the main page.