mirror of https://gitlab.com/QEF/q-e.git
98 lines
3.8 KiB
Plaintext
98 lines
3.8 KiB
Plaintext
&CONTROL
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calculation = 'nscf',
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verbosity = 'low',
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pseudo_dir = "../../pseudo/",
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outdir = "./",
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prefix = 'lif',
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tprnfor = .true.,
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tstress = .true.,
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verbosity = 'high'
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/
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&SYSTEM
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ibrav = 2,
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! vc-relaxed
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celldm(1) = 7.560876585,
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nat = 2,
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ntyp = 2,
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ecutwfc = 60.0,
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occupations = 'fixed'
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nbnd = 30
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/
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&ELECTRONS
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diagonalization = 'david'
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mixing_beta = 0.7
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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Li 6.941 Li.pbe-mt_fhi.UPF
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F 18.998403 F.pbe-mt_fhi.UPF
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ATOMIC_POSITIONS crystal
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Li 0.0 0.0 0.0
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F 0.5 0.5 0.5
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K_POINTS crystal
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64
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0.00000000 0.00000000 0.00000000 1.562500e-02
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0.00000000 0.00000000 0.25000000 1.562500e-02
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0.00000000 0.00000000 0.50000000 1.562500e-02
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0.00000000 0.00000000 0.75000000 1.562500e-02
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0.00000000 0.25000000 0.00000000 1.562500e-02
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0.00000000 0.25000000 0.25000000 1.562500e-02
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0.00000000 0.25000000 0.50000000 1.562500e-02
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0.00000000 0.25000000 0.75000000 1.562500e-02
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0.00000000 0.50000000 0.00000000 1.562500e-02
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0.00000000 0.50000000 0.25000000 1.562500e-02
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0.00000000 0.50000000 0.50000000 1.562500e-02
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0.00000000 0.50000000 0.75000000 1.562500e-02
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0.00000000 0.75000000 0.00000000 1.562500e-02
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0.00000000 0.75000000 0.25000000 1.562500e-02
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0.00000000 0.75000000 0.50000000 1.562500e-02
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0.00000000 0.75000000 0.75000000 1.562500e-02
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0.25000000 0.00000000 0.00000000 1.562500e-02
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0.25000000 0.00000000 0.25000000 1.562500e-02
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0.25000000 0.00000000 0.50000000 1.562500e-02
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0.25000000 0.00000000 0.75000000 1.562500e-02
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0.25000000 0.25000000 0.00000000 1.562500e-02
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0.25000000 0.25000000 0.25000000 1.562500e-02
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0.25000000 0.25000000 0.50000000 1.562500e-02
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0.25000000 0.25000000 0.75000000 1.562500e-02
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0.25000000 0.50000000 0.00000000 1.562500e-02
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0.25000000 0.50000000 0.25000000 1.562500e-02
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0.25000000 0.50000000 0.50000000 1.562500e-02
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0.25000000 0.50000000 0.75000000 1.562500e-02
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0.25000000 0.75000000 0.00000000 1.562500e-02
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0.25000000 0.75000000 0.25000000 1.562500e-02
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0.25000000 0.75000000 0.50000000 1.562500e-02
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0.25000000 0.75000000 0.75000000 1.562500e-02
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0.50000000 0.00000000 0.00000000 1.562500e-02
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0.50000000 0.00000000 0.25000000 1.562500e-02
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0.50000000 0.00000000 0.50000000 1.562500e-02
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0.50000000 0.00000000 0.75000000 1.562500e-02
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0.50000000 0.25000000 0.00000000 1.562500e-02
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0.50000000 0.25000000 0.25000000 1.562500e-02
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0.50000000 0.25000000 0.50000000 1.562500e-02
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0.50000000 0.25000000 0.75000000 1.562500e-02
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0.50000000 0.50000000 0.00000000 1.562500e-02
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0.50000000 0.50000000 0.25000000 1.562500e-02
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0.50000000 0.50000000 0.50000000 1.562500e-02
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0.50000000 0.50000000 0.75000000 1.562500e-02
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0.50000000 0.75000000 0.00000000 1.562500e-02
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0.50000000 0.75000000 0.25000000 1.562500e-02
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0.50000000 0.75000000 0.50000000 1.562500e-02
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0.50000000 0.75000000 0.75000000 1.562500e-02
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0.75000000 0.00000000 0.00000000 1.562500e-02
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0.75000000 0.00000000 0.25000000 1.562500e-02
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0.75000000 0.00000000 0.50000000 1.562500e-02
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0.75000000 0.00000000 0.75000000 1.562500e-02
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0.75000000 0.25000000 0.00000000 1.562500e-02
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0.75000000 0.25000000 0.25000000 1.562500e-02
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0.75000000 0.25000000 0.50000000 1.562500e-02
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0.75000000 0.25000000 0.75000000 1.562500e-02
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0.75000000 0.50000000 0.00000000 1.562500e-02
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0.75000000 0.50000000 0.25000000 1.562500e-02
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0.75000000 0.50000000 0.50000000 1.562500e-02
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0.75000000 0.50000000 0.75000000 1.562500e-02
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0.75000000 0.75000000 0.00000000 1.562500e-02
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0.75000000 0.75000000 0.25000000 1.562500e-02
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0.75000000 0.75000000 0.50000000 1.562500e-02
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0.75000000 0.75000000 0.75000000 1.562500e-02
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