CP2K Open Source Molecular Dynamics

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exercises:2016_ethz_mmm:bs [2016/05/27 13:55] – dpasseroneexercises:2016_ethz_mmm:bs [2020/08/21 10:15] (current) – external edit 127.0.0.1
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    $ module load quantum_espresso    $ module load quantum_espresso
  
-2. Download all the **commented** files from the media manager: {{exercise-12.tar.gz|}}.+2. Download all the **commented** files from the media manager: {{exercise-12.tar.gz|}} or 
 +<note important> wget http://www.cp2k.org/_media/exercises:2016_ethz_mmm:exercise-12.tar.gz</note>
  
 **Self-Consistent Field (SCF) calculation:** **Self-Consistent Field (SCF) calculation:**
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    $ grep “Fermi energy”  SCF.out | tail -1    $ grep “Fermi energy”  SCF.out | tail -1
  
-6. Copy the mol.save directory to scf.save. The scf-mol.save is required for the 'bands' calculation +6. Copy the mol.save directory to scf-mol.save. The scf-mol.save is required for the 'bands' calculation 
-   $ cp -rf mol.save/ scf.save/+   $ cp -rf mol.save/ scf-mol.save/
  
 **Non-Self-Consistent Field (NSCF) calculation:** **Non-Self-Consistent Field (NSCF) calculation:**
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 </note> </note>
  
-Don't forget to visit [[http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html/|QUANTUM ESPRESSO]] for more details about the input parameters!+Don't forget to visit [[http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html|QUANTUM ESPRESSO]] for more details about the input parameters!
exercises/2016_ethz_mmm/bs.1464357311.txt.gz · Last modified: 2020/08/21 10:15 (external edit)