Cd Si relaxation: Difference between revisions
Vaspmaster (talk | contribs) |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 4: | Line 4: | ||
*INCAR | *INCAR | ||
System = diamond Si | System = diamond Si | ||
ISTART = 0 ; ICHARG=2 | |||
ENCUT = 240 | ENCUT = 240 | ||
ISMEAR = 0; SIGMA = 0.1; | ISMEAR = 0; SIGMA = 0.1; | ||
Revision as of 13:31, 10 February 2017
Description: relax the internal coordinates of a perturbed cd Si structure.
- INCAR
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 5; IBRION = 2 ISIF = 2
- KPOINTS
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 0.130
Download
To the list of examples or to the main page