1 &control 2 calculation='scf' 3 restart_mode='from_scratch', 4 prefix='CH4' 5 pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/' 6 outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/' 7 / 8 &system 9 ibrav = 1, 10 celldm(1) = 20, 11 nat = 5, 12 ntyp = 2, 13 ecutwfc = 25, 14 nbnd = 20 15 / 16 &electrons 17 conv_thr = 1.0d-10 18 / 19ATOMIC_SPECIES 20H 1.008 H.pz-vbc.UPF 21C 12.011 C.pz-vbc.UPF 22ATOMIC_POSITIONS {angstrom} 23C 0.000000000 0.000000000 0.000000000 24H 0.642814093 0.642814093 0.642814093 25H -0.642814093 -0.642814093 0.642814093 26H 0.642814093 -0.642814093 -0.642814093 27H -0.642814093 0.642814093 -0.642814093 28K_POINTS {gamma} 29