! Pwscf input file created with pymatgen.py ! Compound: AlPO4 &control calculation = 'bands' prefix = 'AlPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4858882422283095 celldm(2) = 1.0000000000000000 celldm(3) = 1.3974096662270541 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0009438013379408 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 350 0.00000000 0.00000000 0.00000000 1.0 0.01110063 0.01110063 0.00000000 1.0 0.02220127 0.02220127 0.00000000 1.0 0.03330190 0.03330190 0.00000000 1.0 0.04440254 0.04440254 0.00000000 1.0 0.05550317 0.05550317 0.00000000 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