Cd Si relaxation: Difference between revisions
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| Line 2: | Line 2: | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = diamond Si | System = diamond Si | ||
ISTART = 0 ; ICHARG=2 | ISTART = 0 ; ICHARG=2 | ||
| Line 10: | Line 10: | ||
ISIF = 2 | ISIF = 2 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 17: | Line 17: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
cubic diamond | cubic diamond | ||
5.5 | 5.5 | ||
| Line 27: | Line 27: | ||
-0.125 -0.125 -0.125 | -0.125 -0.125 -0.125 | ||
0.125 0.125 0.130 | 0.125 0.125 0.130 | ||
== Used INCAR Tags == | |||
{{TAG|ENCUT}}, {{TAG|IBRION}}, {{TAG|ICHARG}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.tgz] | [http://www.vasp.at/vasp-workshop/examples/diamondSirel.tgz diamondSirel.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 13:59, 16 February 2017
Description: relax the internal coordinates of a perturbed cd Si structure.
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 5; IBRION = 2 ISIF = 2
k-points 0 Monkhorst Pack 11 11 11 0 0 0
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 0.130
Used INCAR Tags
ENCUT, IBRION, ICHARG, ISIF, ISMEAR, ISTART, NSW, SIGMA, SYSTEM
Download
To the list of examples or to the main page