mirror of https://gitlab.com/QEF/q-e.git
44 lines
1.1 KiB
Plaintext
44 lines
1.1 KiB
Plaintext
&energy_current
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vel_input_units="CP",
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delta_t= 0.500,
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file_output= 'current_hz_not_rotated',
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eta= 0.100,
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n_max= 5,
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three_point_derivative = .false.
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/
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&CONTROL
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calculation='md',
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restart_mode='from_scratch',
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pseudo_dir='../../pseudo',
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outdir='./save',
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disk_io = 'none',
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/
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&SYSTEM
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ibrav=1,
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celldm(1) = 10.,
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nat= 3,
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ntyp= 2,
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ecutwfc = 40.d0,
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/
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&ELECTRONS
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conv_thr = 1.D-11,
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mixing_beta = 0.7,
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/
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&IONS
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ion_velocities = 'from_input',
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/
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ATOMIC_SPECIES
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H 1.00000000 H.pbe-vbc.UPF
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O 16.00000000 O.pbe-mt.UPF
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ATOMIC_POSITIONS {bohr}
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H -0.38060793839043E-03 0.11644696237662E-02 -0.18055220775137E-03
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H 0.14854564679755E-02 -0.65844095250918E-03 -0.37960675829410E-02
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O -0.69053033099076E-04 -0.31626791953560E-04 0.24853873691829E-03
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ATOMIC_VELOCITIES
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H 0.37190570442904E-02 0.11766679437962E-01 0.85904415711711E-02
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H -0.14890818922093E-03 -0.60431544079074E-02 -0.13297814595263E-01
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O -0.33004364284418E-02 -0.51252649831284E-02 0.41669698765058E-02
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K_POINTS {Gamma}
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