Beta-tin Si

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Task

Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.

Input

POSCAR

beta Sn
    4.9000000000000
 1.0    0.0     0.0
 0.0    1.0     0.0
 0.5    0.5     0.26
  2
Direct
 -0.125 -0.375  0.25
  0.125  0.375 -0.25

INCAR

System = beta Si
ISMEAR = 0; SIGMA = 0.1;
ENMAX  =  240
IBRION=2; ISIF=3 ; NSW=15
EDIFF  = 0.1E-04
EDIFFG = -0.01

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

Calculation

This example is completely analagous to cd Si volume relaxation.

Download

2_5_beta-tinSi.tgz

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

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