mirror of https://gitlab.com/QEF/q-e.git
28 lines
598 B
Plaintext
28 lines
598 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='H2O'
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pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
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outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
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wf_collect = .true.
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/
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&system
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ibrav = 1,
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celldm(1) = 20,
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nat = 3,
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ntyp = 2,
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ecutwfc = 25,
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nbnd = 20
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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H 1.008 H.pz-vbc.UPF
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O 15.999 O.pz-mt.UPF
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ATOMIC_POSITIONS {angstrom}
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H 6.1301 6.0986 5.35585
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H 4.5815 6.0986 5.35585
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O 5.3558 5.4919 5.35585
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K_POINTS {gamma}
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