Solution LAB2 guanine 5: Difference between revisions
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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 | *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 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 | |||
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 | |||
Revision as of 20:57, 18 March 2021
- Back to the previous page: Electronic properties of isolated molecules#Exercise 5
- 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