Fcc Si bandstructure: Difference between revisions

Revision as of 10:43, 15 March 2017

Description: compute the bandstructure in fcc Si along L-Γ-X-U and K-Γ

Mind: For this calculations you need the CHGCAR file of the fcc Si DOS example.

INCAR

System = fcc Si 
ICHARG = 11 #charge read file
ENCUT  =    240
ISMEAR = 0; SIGMA = 0.1;
LORBIT = 11

KPOINTS

k-points for bandstructure L-G-X-U K-G
 10
line
reciprocal
  0.50000  0.50000  0.50000    1
  0.00000  0.00000  0.00000    1

  0.00000  0.00000  0.00000    1
  0.00000  0.50000  0.50000    1

  0.00000  0.50000  0.50000    1
  0.25000  0.62500  0.62500    1

  0.37500  0.7500   0.37500    1
  0.00000  0.00000  0.00000    1

POSCAR

fcc Si:
 3.9
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

CHGCAR

This calculation needs a converged charge density as input (ICHARG=11). You may use the CHGCAR file of the fcc Si DOS example.

Download

fccSiband.tgz

To the list of examples or to the main page

@@ Line 4: / Line 4: @@
 ----
 *{{TAG|INCAR}}
-  System = fcc Si
+  {{TAGBL|System}} = fcc Si
-  ICHARG=11 #charge read file
+  {{TAGBL|ICHARG}} = 11 #charge read file
-  ENCUT  =    240
+  {{TAGBL|ENCUT}}  =    240
-  ISMEAR = 0; SIGMA = 0.1;
+  {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1;
-  LORBIT=11
+  {{TAGBL|LORBIT}} = 11
 *{{TAG|KPOINTS}}
@@ Line 40: / Line 40: @@
 This calculation needs a converged charge density as input ({{TAG|ICHARG}}=11).
 You may use the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]].
-== Used INCAR Tags ==
-{{TAG|ENCUT}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|LORBIT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==