! Pwscf input file created with pymatgen.py ! Compound: Na2AgAs &control calculation = 'bands' prefix = 'Na2AgAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8323381093549163 celldm(2) = 1.0000000000000002 celldm(3) = 0.9751881977711899 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1757121651448599 nat = 8 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.01149390 0.01149390 0.00000000 1.0 0.02298779 0.02298779 0.00000000 1.0 0.03448169 0.03448169 0.00000000 1.0 0.04597558 0.04597558 0.00000000 1.0 0.05746948 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