mirror of https://gitlab.com/QEF/q-e.git
62 lines
1.2 KiB
Plaintext
62 lines
1.2 KiB
Plaintext
&CONTROL
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title = ' Silicon vbc',
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calculation = 'cp',
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restart_mode = 'restart',
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ndr = 50,
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ndw = 50,
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nstep = 1000,
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iprint = 100,
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isave = 1000,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 10.0d0,
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etot_conv_thr = 1.d-10,
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prefix = 'si'
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verbosity = 'medium'
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/
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&SYSTEM
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ibrav = 14,
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celldm(1) = 10.6,
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celldm(2) = 1.0,
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celldm(3) = 1.0,
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celldm(4) = 0.0,
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celldm(5) = 0.0,
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celldm(6) = 0.0,
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nat = 8,
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ntyp = 1,
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nbnd = 16,
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ecutwfc = 16.0,
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ecfixed = 12.0,
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qcutz = 12.0,
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q2sigma = 4.0,
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nr1b= 12, nr2b = 12, nr3b = 12,
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/
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&ELECTRONS
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emass = 800.d0,
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emass_cutoff = 2.0d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'verlet',
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electron_velocities = 'zero',
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/
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&IONS
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ion_dynamics = 'verlet',
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ion_radius(1) = 0.8d0,
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ion_velocities = 'zero',
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/
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ATOMIC_SPECIES
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Si 28.08 Si.pz-vbc.UPF
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ATOMIC_POSITIONS (crystal)
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Si 0.00000 0.00000 0.00000
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Si 0.00000 0.50000 0.50000
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Si 0.50000 0.00000 0.50000
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Si 0.50000 0.50000 0.00000
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Si 0.25000 0.25000 0.25000
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Si 0.25000 0.75000 0.75000
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Si 0.75000 0.25000 0.75000
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Si 0.75000 0.75000 0.25000
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