mirror of https://gitlab.com/QEF/q-e.git
54 lines
896 B
Plaintext
54 lines
896 B
Plaintext
&CONTROL
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title = 'O2 Crystal',
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calculation = 'cp',
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restart_mode = 'restart',
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ndr = 53,
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ndw = 54,
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nstep = 100,
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iprint = 10,
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isave = 100,
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tstress = .TRUE.,
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tprnfor = .TRUE.,
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dt = 12.0d0,
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etot_conv_thr = 1.d-8,
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prefix = 'o2'
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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) = 12.0
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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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nspin = 2,
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nbnd = 7
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tot_magnetization = 2
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nat = 2,
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ntyp = 1,
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ecutwfc = 30.0,
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ecutrho = 240.0,
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nr1b = 24, nr2b = 24, nr3b = 24
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/
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&ELECTRONS
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emass = 900.d0,
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emass_cutoff = 2.8d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'verlet',
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/
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&IONS
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ion_dynamics = 'verlet',
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ion_radius(1) = 1.0d0,
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/
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ATOMIC_SPECIES
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O 16.0d0 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS (bohr)
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O 3.260309 2.287244 5.163090
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O 3.260309 2.287244 7.479148
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