! Pwscf input file created with ciftopw.py ! Compound: K2MgCr2(H2O5)2 &control calculation = 'bands' prefix = 'K2MgCr2xH2O5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7223052615860013 celldm(2) = 1.1388790976383503 celldm(3) = 1.3248149453648221 celldm(4) = -0.3482448529575106 celldm(5) = -0.0913278165236976 celldm(6) = -0.3397230223685951 nat = 19 ntyp = 5 ecutwfc = 80.00000000 ecutrho = 386.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 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