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