Cd Si volume relaxation: Difference between revisions
No edit summary |
No edit summary |
||
| 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 | ||
== Download == | == Download == | ||
Revision as of 15:13, 14 March 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
Download
To the list of examples or to the main page