&CONTROL calculation='scf', outdir='.', prefix='single-Cl', pseudo_dir='.', verbosity='low', / &SYSTEM ibrav=14, celldm(1)=20.0435691128d0, celldm(2)=1.0000000000d0, celldm(3)=1.0000000000d0, celldm(4)=0.5000000000d0, celldm(5)=0.5000000000d0, celldm(6)=0.5000000000d0, nat=1, ntyp=1, nspin=2, ecutwfc=40, ecutrho=160, input_dft='pbe', occupations='smearing', smearing='mv', degauss=0.005d0, starting_magnetization(1)=1., / &ELECTRONS conv_thr=1d-08, mixing_beta=0.7d0, / ATOMIC_SPECIES Cl 35.453000d0 Cl.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Cl 0.0000000000d0 0.0000000000d0 0.0000000000d0 K_POINTS {automatic} 1 1 1 0 0 0