! Pwscf input file created with ciftopw.py ! Compound: CrP4 &control calculation = 'bands' prefix = 'CrP4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2881763675950353 celldm(2) = 1.0000000000000000 celldm(3) = 0.9661424726694219 celldm(4) = 0.1532299034808070 celldm(5) = 0.1532299034808070 celldm(6) = -0.6223503477587627 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.00770487 0.00770487 0.00114064 1.0 0.01540974 0.01540974 0.00228129 1.0 0.02311461 0.02311461 0.00342193 1.0 0.03081948 0.03081948 0.00456258 1.0 0.03852435 0.03852435 0.00570322 1.0 0.04622923 0.04622923 0.00684386 1.0 0.05393410 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