Cd Si volume relaxation: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{Template:Bulk_systems}} | {{Template:Bulk_systems}} | ||
== Task == | |||
--- | Relaxation of the internal coordinates, volume and cell shape in cd Si. | ||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
cubic diamond | |||
5.5 | |||
0.0 0.5 0.5 | |||
0.5 0.0 0.5 | |||
0.5 0.5 0.0 | |||
2 | |||
Direct | |||
-0.125 -0.125 -0.125 | |||
0.125 0.125 0.125 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = diamond Si | {{TAGBL|System}} = diamond Si | ||
{{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | ||
| Line 12: | Line 26: | ||
{{TAGBL|EDIFFG}} = -0.01 | {{TAGBL|EDIFFG}} = -0.01 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 19: | Line 33: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 06:55, 3 May 2017
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 cd Si.
Input
POSCAR
cubic diamond 5.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 2 Direct -0.125 -0.125 -0.125 0.125 0.125 0.125
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
Calculation
Download
To the list of examples or to the main page