Cd Si volume relaxation: Difference between revisions
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = diamond Si | System = diamond Si | ||
ISMEAR = 0; SIGMA = 0.1; | ISMEAR = 0; SIGMA = 0.1; | ||
| Line 10: | Line 10: | ||
EDIFFG = -0.01 | EDIFFG = -0.01 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 27: | Line 27: | ||
-0.125 -0.125 -0.125 | -0.125 -0.125 -0.125 | ||
0.125 0.125 0.125 | 0.125 0.125 0.125 | ||
== Used INCAR Tags == | |||
{{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/diamondSivolrel.tgz diamondSivolrel.tgz] | [http://www.vasp.at/vasp-workshop/examples/diamondSivolrel.tgz diamondSivolrel.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 13:56, 16 February 2017
Description: relax the internal coordinates, volume, and cell shape, of cd Si.
System = diamond 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
- 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
Used INCAR Tags
EDIFF, EDIFFG, ENMAX, IBRION, ISIF, ISMEAR, NSW, SIGMA, SYSTEM
Download
To the list of examples or to the main page