Cd Si volume relaxation

Description: relax the internal coordinates, volume, and cell shape, of cd Si.

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• INCAR

System = diamond 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

• 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

Download

name.tgz

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