Cd Si relaxation: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
System = diamond Si | {{TAGBL|System}} = diamond Si | ||
ISTART = 0 ; ICHARG=2 | {{TAGBL|ISTART}} = 0 ; {{TAGBL|ICHARG}}=2 | ||
ENCUT = 240 | {{TAGBL|ENCUT}} = 240 | ||
ISMEAR = 0; SIGMA = 0.1; | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | ||
NSW = 5; IBRION = 2 | {{TAGBL|NSW}} = 5; {{TAGBL|IBRION}} = 2 | ||
ISIF = 2 | {{TAGBL|ISIF}} = 2 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
Revision as of 14:02, 14 March 2017
Description: relax the internal coordinates of a perturbed cd Si structure.
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 5; IBRION = 2 ISIF = 2
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 0.130
Used INCAR Tags
ENCUT, IBRION, ICHARG, ISIF, ISMEAR, ISTART, NSW, SIGMA, SYSTEM
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