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Difference between revisions of "Beta-tin Si"

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Line 24: Line 24:
 
   -0.125 -0.375  0.25
 
   -0.125 -0.375  0.25
 
   0.125  0.375 -0.25
 
   0.125  0.375 -0.25
 
== Used INCAR Tags ==
 
{{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 
  
 
== Download ==
 
== Download ==

Revision as of 15:12, 14 March 2017

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
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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