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Beta-tin Si

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Revision as of 18:06, 4 June 2012 by Vaspmaster (talk | contribs)
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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
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

Download

2_5_beta-tinSi.tgz


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