! Pwscf input file created with ciftopw.py ! Compound: Ga &control calculation = 'bands' prefix = 'Ga' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5021996543167333 celldm(2) = 1.0000000000000000 celldm(3) = 1.0223617608496358 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4848352011634436 nat = 4 ntyp = 1 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 422 0.00000000 0.00000000 0.00000000 1.0 0.00716463 0.00716463 0.00000000 1.0 0.01432926 0.01432926 0.00000000 1.0 0.02149390 0.02149390 0.00000000 1.0 0.02865853 0.02865853 0.00000000 1.0 0.03582316 0.03582316 0.00000000 1.0 0.04298779 0.04298779 0.00000000 1.0 0.05015242 0.05015242 0.00000000 1.0 0.05731706 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