Cd Si volume relaxation: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{Template:Bulk_systems}} | |||
Description: relax the internal coordinates, volume, and cell shape, of cd Si. | Description: relax the internal coordinates, volume, and cell shape, of cd Si. | ||
Revision as of 15:08, 2 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
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
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
Download
To the list of examples or to the main page