CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • c2h2_bond_energy_2018 • gfn1xtb • rtp_field_xas • band • xas_tdp
exercises:2017_uzh_cmest:band

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:2017_uzh_cmest:band [2017/10/17 11:11] – jglanexercises:2017_uzh_cmest:band [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 119: Line 119:
   * The ''SPECIAL_POINT'' keyword is used to specify the start-, mid- and endpoints of the line. Those points usually denote special points in the reciprocal lattice/unit cell, like the $\Gamma$, $M$ or $K$ point. You can find the definition for these in the appendix section of [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|this paper]]. This keyword can also be specified multiple times, making it possible to directly get the band structure for a complete //path//.   * The ''SPECIAL_POINT'' keyword is used to specify the start-, mid- and endpoints of the line. Those points usually denote special points in the reciprocal lattice/unit cell, like the $\Gamma$, $M$ or $K$ point. You can find the definition for these in the appendix section of [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|this paper]]. This keyword can also be specified multiple times, making it possible to directly get the band structure for a complete //path//.
  
-Now, when you run this input file you will get in addition the the output file, a file named ''graphene.bs'' which will look similar to the following:+Now, when you run this input file you will get in addition the the output file, a file named ''WO3.bs'' which will look similar to the following:
  
 <code> <code>
exercises/2017_uzh_cmest/band.1508238694.txt.gz · Last modified: (external edit)