CP2K Open Source Molecular Dynamics

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exercises:2017_ethz_mmm:bands_1 [2017/05/10 11:25] – dpasseroneexercises:2017_ethz_mmm:bands_1 [2017/05/11 15:18] – dpasserone
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 [[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.233106]] [[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.233106]]
  
-all data necessary co construct the monoclinic phase of HfO2+all data necessary to construct the monoclinic phase of HfO2
  
 </note> </note>
Line 44: Line 44:
 modify the python script hfo2.py according to your needs. modify the python script hfo2.py according to your needs.
  
-Execution of the python script will open ASE visualizer showing you the structure,+(replace "...") 
 + 
 +Execution of the python script  
 +<code> 
 +python hfo2.py 
 +</code> 
 + 
 +will open ASE visualizer showing you the structure,
 will produce the file hfo2.xyz, hfo2.png and hfo2.pov will produce the file hfo2.xyz, hfo2.png and hfo2.pov
  
exercises/2017_ethz_mmm/bands_1.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1