Cd Si volume relaxation: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
System = diamond Si | {{TAGBL|System}} = diamond Si | ||
ISMEAR = 0; SIGMA = 0.1; | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | ||
ENMAX = 240 | {{TAGBL|ENMAX}} = 240 | ||
IBRION=2; ISIF=3 ; NSW=15 | {{TAGBL|IBRION}}=2; {{TAGBL|ISIF}}=3 ; {{TAGBL|NSW}}=15 | ||
EDIFF = 0.1E-04 | {{TAGBL|EDIFF}} = 0.1E-04 | ||
EDIFFG = -0.01 | {{TAGBL|EDIFFG}} = -0.01 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
Revision as of 14:02, 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
Used INCAR Tags
EDIFF, EDIFFG, ENMAX, IBRION, ISIF, ISMEAR, NSW, SIGMA, SYSTEM
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