mirror of https://gitlab.com/QEF/q-e.git
58 lines
1.9 KiB
Plaintext
58 lines
1.9 KiB
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='TiO2',
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pseudo_dir = '/home/timrov_i/WORKSPACE/PSI/Gitlab/tmp1/q-e/pseudo/',
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outdir='/home/timrov_i/WORKSPACE/PSI/Gitlab/tmp1/q-e/tempdir/'
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/
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&system
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ibrav = 0,
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nat = 6,
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ntyp = 2,
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ecutwfc = 50,
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ecutrho = 500,
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occupations = 'fixed',
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nosym = .true.
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noinv = .true.
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nbnd = 38
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Ti 47.867 Ti.pbesol-spn-rrkjus_psl.1.0.0.UPF
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O 15.999 O.pbesol-n-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {crystal}
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Ti 0.000000000 0.000000000 0.000000000
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Ti 0.500000000 0.500000000 0.500000000
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O 0.305700016 0.305700016 0.000000000
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O 0.805699990 0.194299997 0.500000000
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O 0.194299997 0.805699990 0.500000000
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O 0.694300010 0.694300010 0.000000000
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CELL_PARAMETERS {angstrom}
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4.5940999985 0.0000000000 0.0000000000
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0.0000000000 4.5940999985 0.0000000000
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0.0000000000 0.0000000000 2.9588999748
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K_POINTS {crystal}
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16
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0.00000000 0.00000000 0.00000000 6.250000e-02
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0.00000000 0.00000000 0.25000000 6.250000e-02
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0.00000000 0.00000000 0.50000000 6.250000e-02
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0.00000000 0.00000000 0.75000000 6.250000e-02
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0.00000000 0.50000000 0.00000000 6.250000e-02
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0.00000000 0.50000000 0.25000000 6.250000e-02
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0.00000000 0.50000000 0.50000000 6.250000e-02
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0.00000000 0.50000000 0.75000000 6.250000e-02
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0.50000000 0.00000000 0.00000000 6.250000e-02
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0.50000000 0.00000000 0.25000000 6.250000e-02
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0.50000000 0.00000000 0.50000000 6.250000e-02
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0.50000000 0.00000000 0.75000000 6.250000e-02
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0.50000000 0.50000000 0.00000000 6.250000e-02
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0.50000000 0.50000000 0.25000000 6.250000e-02
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0.50000000 0.50000000 0.50000000 6.250000e-02
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0.50000000 0.50000000 0.75000000 6.250000e-02
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HUBBARD {wf}
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U Ti-3d 4.0
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