Fcc Si bandstructure: Difference between revisions
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'''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]]. | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
System = fcc Si | System = fcc Si | ||
ICHARG=11 #charge read file | ICHARG=11 #charge read file | ||
| Line 10: | Line 10: | ||
LORBIT=11 | LORBIT=11 | ||
*KPOINTS | *{{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 27: | Line 27: | ||
0.00000 0.00000 0.00000 1 | 0.00000 0.00000 0.00000 1 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
fcc Si: | fcc Si: | ||
3.9 | 3.9 | ||
| Line 37: | Line 37: | ||
0 0 0 | 0 0 0 | ||
*CHGCAR | *{{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]]. | ||
== Used INCAR Tags == | |||
{{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ENCUT}}, {{TAG|LORBIT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccSiband.tgz fccSiband.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccSiband.tgz fccSiband.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 13:50, 16 February 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.
System = fcc Si ICHARG=11 #charge read file ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; LORBIT=11
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
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
This calculation needs a converged charge density as input (ICHARG=11). You may use the CHGCAR file of the fcc Si DOS example.
Used INCAR Tags
ICHARG, ISMEAR, ENCUT, LORBIT, SIGMA, SYSTEM
Download
To the list of examples or to the main page