Cd Si relaxation

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Revision as of 15:12, 14 March 2017 by Karsai (talk | contribs)

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

Download

diamondSirel.tgz

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