Fcc Si bandstructure: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
'''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]]. | '''Mind''': For this calculations you need the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]]. | ||
---- | ---- | ||
== Task == | |||
== Input == | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = fcc Si | {{TAGBL|System}} = fcc Si | ||
{{TAGBL|ICHARG}} = 11 #charge read file | {{TAGBL|ICHARG}} = 11 #charge read file | ||
| Line 12: | Line 17: | ||
{{TAGBL|LORBIT}} = 11 | {{TAGBL|LORBIT}} = 11 | ||
=== {{TAG|KPOINTS}} === | |||
k-points for bandstructure L-G-X-U K-G | k-points for bandstructure L-G-X-U K-G | ||
10 | 10 | ||
| Line 29: | Line 34: | ||
0.00000 0.00000 0.00000 1 | 0.00000 0.00000 0.00000 1 | ||
=== {{TAG|POSCAR}} === | |||
fcc Si: | fcc Si: | ||
3.9 | 3.9 | ||
| Line 39: | Line 44: | ||
0 0 0 | 0 0 0 | ||
=== {{TAG|CHGCAR}} === | |||
This calculation needs a converged charge density as input ({{TAG|ICHARG}}=11). | 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]]. | You may use the {{FILE|CHGCAR}} file of the [[Fcc Si DOS|fcc Si DOS example]]. | ||
== CALUCLATION == | |||
== Download == | == Download == | ||
Revision as of 15:31, 2 May 2017
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
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.
Task
Input
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.
CALUCLATION
Download
To the list of examples or to the main page