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Difference between revisions of "Beta-tin Si"

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Line 1: Line 1:
 
{{Template:Bulk_systems}}
 
{{Template:Bulk_systems}}
  
*{{TAG|INCAR}}
+
== Task ==
 +
 
 +
== Input ==
 +
 
 +
=== {{TAG|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
 +
 
 +
=== {{TAG|INCAR}} ===
 
  {{TAGBL|System}} = diamond Si
 
  {{TAGBL|System}} = diamond Si
 
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
 
  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
Line 9: Line 24:
 
  {{TAGBL|EDIFFG}} = -0.01
 
  {{TAGBL|EDIFFG}} = -0.01
  
*{{TAG|KPOINTS}}
+
=== {{TAG|KPOINTS}} ===
 
  k-points
 
  k-points
 
   0
 
   0
Line 16: Line 31:
 
   0  0  0
 
   0  0  0
  
*{{TAG|POSCAR}}
+
== Calculation ==
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 ==
 
== Download ==

Revision as of 06:58, 3 May 2017

Task

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 = 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

Calculation

Download

2_5_beta-tinSi.tgz


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