CP2K Open Source Molecular Dynamics

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exercises:2018_ethz_mmm:bands_i_2018

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exercises:2018_ethz_mmm:bands_i_2018 [2018/04/26 10:06] – dpasseroneexercises:2018_ethz_mmm:bands_i_2018 [2018/04/26 10:14] – dpasserone
Line 30: Line 30:
  
 (replace "...") (replace "...")
 +
 +**(comment the line "hfo2.write("hfo2.png")")**
  
 Execution of the python script  Execution of the python script 
Line 37: Line 39:
  
 will open the ASE visualizer showing you the structure, will open the ASE visualizer showing you the structure,
-will produce the file hfo2.xyz, hfo2.png +will produce the file hfo2.xyz, (hfo2.png) 
 </note> </note>
  
Line 87: Line 89:
 <note tip> <note tip>
 Have a look at the scripts included in the exercise directory Have a look at the scripts included in the exercise directory
-<note warning>How does the Fermi energy that you computed for Cu compares with the one plotted in the bands?</note>+
 </note> </note>
 +<note warning>How does the Fermi energy that you computed for Cu compares with the one plotted in the bands?</note>
 </note> </note>
exercises/2018_ethz_mmm/bands_i_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1