! Pwscf input file created with ciftopw.py ! Compound: Sr(NiP2)2 &control calculation = 'scf' prefix = 'SrxNiP2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.0608584461023831 celldm(2) = 0.9257866136159552 celldm(3) = 0.5124040291134476 celldm(4) = 0.1261009658283956 celldm(5) = 0.3956614429854762 celldm(6) = 0.8611719706503881 nat = 14 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 263.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0