&control calculation = 'scf' restart_mode = 'from_scratch' prefix = 'Na_chain' outdir = './' pseudo_dir = '../../../pseudo/' wf_collect = .true. / &system ibrav= 8 a = 9.75 b = 10 c = 10 nat = 3 ntyp = 1 ecutwfc = 30 occupations = 'smearing' smearing = 'cold' degauss = 0.007 / &electrons mixing_beta = 0.2 conv_thr = 1.0d-10 diagonalization = 'cg' startingwfc = 'random' / ATOMIC_SPECIES Na 22.9877 Na.pz-n-vbc.UPF ATOMIC_POSITIONS {crystal} Na 0.166666667 0.5 0.5 Na 0.500000000 0.5 0.5 Na 0.833333333 0.5 0.5 K_POINTS crystal 4 0.00000000 0.00000000 0.00000000 2.500000e-01 0.25000000 0.00000000 0.00000000 2.500000e-01 0.50000000 0.00000000 0.00000000 2.500000e-01 0.75000000 0.00000000 0.00000000 2.500000e-01