Solution LAB2 guanine 5

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  • 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