&control / &system ibrav= 2, celldm(1) =25.0, nat= 1, ntyp= 1, ecutwfc=30 starting_magnetization = +1.0 occupations = 'smearing' smearing='gaussian' degauss=0.03 nspin = 2 nosym = .true. / &electrons / ATOMIC_SPECIES H 1.000 H.pbe-paw_kj.UPF ATOMIC_POSITIONS H 0.0 0.0 0.0 K_POINTS {gamma}