! Pwscf input file created with ciftopw.py ! Compound: Ca2MgP2(H2O5)2 &control calculation = 'bands' prefix = 'Ca2MgP2xH2O5x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2876682841160001 celldm(2) = 1.0523512123438648 celldm(3) = 1.2450404114621598 celldm(4) = -0.2965415749755710 celldm(5) = -0.1272377249037212 celldm(6) = -0.3182975644513294 nat = 19 ntyp = 5 ecutwfc = 59.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 -0.00000000 1.0 0.00000000 -0.46774194 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