Cd Si relaxation: Difference between revisions
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{{TAGBL|NSW}} = 5; {{TAGBL|IBRION}} = 2 | {{TAGBL|NSW}} = 5; {{TAGBL|IBRION}} = 2 | ||
{{TAGBL|ISIF}} = 2 | {{TAGBL|ISIF}} = 2 | ||
*5 relaxation steps ({{TAG|NSW}}=5). | |||
*Conjugate-gradient algorithm ({{TAG|IBRION}}=2). | |||
*Relaxation only of internal parameters ({{TAG|ISIF}}=2). | |||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
Revision as of 07:10, 9 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
Task
Relaxation of the internal coordinates of a perturbed cd Si structure.
Input
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
INCAR
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 5; IBRION = 2 ISIF = 2
- 5 relaxation steps (NSW=5).
- Conjugate-gradient algorithm (IBRION=2).
- Relaxation only of internal parameters (ISIF=2).
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
Calculation
Download
To the list of examples or to the main page