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Difference between revisions of "Beta-tin Si"

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== Download ==
 
== Download ==
 
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz]
 
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz]
----
+
[[VASP tutorials|To the list of examples]] or to the [[The_VASP_Manual|main page]]
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{{Template:Bulk_systems}}
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Back to the [[The_VASP_Manual|main page]].
  
 
[[Category:Examples]]
 
[[Category:Examples]]

Revision as of 11:04, 10 August 2017

Task

Relaxation of the internal coordinates, volume and cell shape in beta-tin Si.

Input

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

INCAR

System = beta 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

Calculation

This example is completely analagous to cd Si volume relaxation.

Download

2_5_beta-tinSi.tgz

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