CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2016_uzh_cmest:calculating_pdos

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
Next revisionBoth sides next revision
exercises:2016_uzh_cmest:calculating_pdos [2016/10/31 05:45] – tmuellerexercises:2016_uzh_cmest:calculating_pdos [2016/10/31 06:01] – tmueller
Line 108: Line 108:
  
 While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]]. While some of the new options to help with convergence are of numerical nature, [[howto:static_calculation#adding_smearing|the smearing is not]].
 +
 +  * Repeat the above calculation for the different multiple cells 3x3x1, 4x4x1, 5x5x1, 6x6x1 and 7x7x1
 +  * Even though you are not required to do any smoothing, create the DOS plots for each simulation.
 +  * Do you see why it is necessary to do the unit cell replication? Hints: does graphene have a band gap? Compare the plots for 3x3x1 and 5x5x1.
 +  * .. which state ($s$, $p_x$, ..) is mainly responsible for that?
exercises/2016_uzh_cmest/calculating_pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1