mirror of https://gitlab.com/QEF/q-e.git
67 lines
1.6 KiB
Plaintext
67 lines
1.6 KiB
Plaintext
&CONTROL
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calculation = 'cp'
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dt = 5.0d0
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nstep = 1000
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iprint = 10
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isave = 100
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ndr = 50
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ndw = 51
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/
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&SYSTEM
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! ibrav: 0 = free lattice, 1 = PC, 2 = FCC, 3 = BCC
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! 4 = hex or trigonal P
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! 5 = trigonal R (axis c), -5 = trigonal R (axis <111>)
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! 6 = tetragonal P, 7 = tetragonal I
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! 8 = orthorombic P, 9 = orthorombic base-C, -9 = as 9 (alter description)
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! 10 = orthorombic FC, 11 = orthorombic body-C
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! 12 = monoclinic P (axis c), -12 = monoclinic P (axis b)
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! 13 = monoclinic base-C, 14 = triclinic
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ibrav = 0
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celldm(1) = 1.0
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nat = 1
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ntyp = 1
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ecutwfc = 30.0
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/
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&ELECTRONS
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emass = 50.d0
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emass_cutoff = 2.5d0
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! electron_dynamics = 'none' | 'sd' | 'damp' | 'verlet' | 'cg'
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electron_dynamics = 'cg'
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/
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&IONS
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! ion_dynamics = 'none' | 'sd' | 'damp' | 'verlet' | 'cg'
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ion_dynamics = 'verlet'
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! ion_velocities = 'default' | 'change_step' | 'random' |
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! 'from_input' | 'zero'
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ion_velocities = 'random'
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tempw = 300.d0
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/
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&CELL
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! cell_dynamics = 'none' | 'sd' | 'damp-pr' | 'pr'
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cell_dynamics = 'none'
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/
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CELL_PARAMETERS { alat | bohr | angstrom }
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1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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ATOMIC_SPECIES
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atomLabel atomMass atomPseudoPotential
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ATOMIC_POSITIONS { alat | bohr | angstrom | crystal }
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atomLabel 0.00 0.00 0.00
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AUTOPILOT
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on_step = 10 : dt = 20.d0
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on_step = 90 : dt = 5.d0
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on_step = 100 : electron_dynamics = 'verlet'
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ENDRULES
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