Solution LAB2 guanine 5: Difference between revisions

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*A special care need to be paid for the O<sub>2</sub> molecule as the ground state is a triplet:
*A special care need to be paid for the O<sub>2</sub> molecule as the ground state is a triplet:


To take this into account, add the following to the SYSTEM namelist of the pw input file
To take this into account, add the following to the SYSTEM namelist of the pw input file:
 


   nspin = 2  
   nspin = 2  

Revision as of 20:58, 18 March 2021

  • To relax reactants and products you can use a template file you can find in ./LAB_2/test_molecules/scf_@mol@_relax.in
  • A special care need to be paid for the O2 molecule as the ground state is a triplet:

To take this into account, add the following to the SYSTEM namelist of the pw input file:


 nspin = 2 
 tot_charge = 0.0,   
 tot_magnetization = 2.0, 

or

 nspin = 2
 occupations=”smearing”
 smearing=”gaussian”
 degauss=0.01 
 starting_magnetization(1)=1.0