Cd Si volume relaxation: Difference between revisions

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(Created page with 'Description: relax the internal coordinates, volume, and cell shape, of cd Si. ---- *INCAR System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=…')
 
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== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/name.tgz name.tgz]
[http://www.vasp.at/vasp-workshop/examples/2_4_diamondSi_vol_rex.tgz 2_4_diamondSi_vol_rex.tgz]


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Revision as of 18:06, 4 June 2012

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


  • 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
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

Download

2_4_diamondSi_vol_rex.tgz


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