mirror of https://gitlab.com/QEF/q-e.git
45 lines
986 B
Plaintext
45 lines
986 B
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',
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eta= 0.100,
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n_max= 5,
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add_i_current_b = .true. ,
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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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diago_david_ndim = 4,
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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 0.9952993017 1.0371359264 0.4078910051
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H -0.8945018808 -0.6152124877 -1.0270430246
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O -0.1007974210 -0.4221124087 0.6191520194
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ATOMIC_VELOCITIES
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H 1.d-2 1.d-2 1.d-2
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H 1.d-2 1.d-2 1.d-2
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O 1.d-2 1.d-2 1.d-2
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K_POINTS {Gamma}
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