Cd Si relaxation: Difference between revisions
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Description: relax the internal coordinates of a perturbed cd Si structure. | Description: relax the internal coordinates of a perturbed cd Si structure. | ||
Revision as of 15:08, 2 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
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
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