Cd Si relaxation

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Revision as of 17:38, 4 June 2012 by Vaspmaster (talk | contribs) (Created page with 'Description: relax the internal coordinates of a perturbed cd Si structure. ---- *INCAR System = diamond Si START = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NS…')
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Description: relax the internal coordinates of a perturbed cd Si structure.

  • INCAR
System = diamond Si
START = 0 ; ICHARG=2
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
NSW    =  5; IBRION =  2
ISIF   =  2
  • 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  0.130

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