Cd Si volume relaxation

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Revision as of 14:02, 14 March 2017 by Karsai (talk | contribs)

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


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


Used INCAR Tags

EDIFF, EDIFFG, ENMAX, IBRION, ISIF, ISMEAR, NSW, SIGMA, SYSTEM

Download

diamondSivolrel.tgz


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