mirror of https://gitlab.com/QEF/q-e.git
91 lines
1.5 KiB
Bash
Executable File
91 lines
1.5 KiB
Bash
Executable File
#!/bin/bash
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python3 rotate.py inpos rpos invel rvel
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python3 rotate.py rmat
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cat > all_currents.in << EOF
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&energy_current
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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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/
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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=0,
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celldm(1) = 10.,
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nat= 3,
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ntyp= 2,
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ecutwfc= 80.0,
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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_HSCV_PBE-1.0.upf
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O 16.00000000 O_HSCV_PBE-1.0.upf
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ATOMIC_POSITIONS {bohr}
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$(paste -d '' types rpos)
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ATOMIC_VELOCITIES
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$(paste -d '' types rvel)
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CELL_PARAMETERS {alat}
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$(cat rmat)
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K_POINTS {Gamma}
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EOF
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rm rpos rvel rmat
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cat > all_currents_not_rotated.in << EOF
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&energy_current
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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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/
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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= 80.0,
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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_HSCV_PBE-1.0.upf
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O 16.00000000 O_HSCV_PBE-1.0.upf
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ATOMIC_POSITIONS {bohr}
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$(paste -d '' types inpos)
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ATOMIC_VELOCITIES
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$(paste -d '' types invel)
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K_POINTS {Gamma}
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EOF
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