! Pwscf input file created with ciftopw.py ! Compound: K2PdSe2 &control calculation = 'bands' prefix = 'K2PdSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9936184113811546 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8272103520757201 celldm(5) = -0.3248639928137260 celldm(6) = 0.1520743448894460 nat = 5 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 354 0.00000000 0.00000000 0.00000000 1.0 -0.00586725 0.00586725 0.00586725 1.0 -0.01173450 0.01173450 0.01173450 1.0 -0.01760176 0.01760176 0.01760176 1.0 -0.02346901 0.02346901 0.02346901 1.0 -0.02933626 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