mirror of https://gitlab.com/QEF/q-e.git
45 lines
940 B
Plaintext
45 lines
940 B
Plaintext
&control
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title = ' Water Molecule ',
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calculation = 'cp',
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restart_mode = 'from_scratch',
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ndr = 50,
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ndw = 50,
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nstep = 400,
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iprint = 1,
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isave = 401,
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!tstress = .TRUE., ! not yet supported for metaGGA nspin2
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tprnfor = .TRUE.,
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dt = 5.0d0,
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etot_conv_thr = 1.d-6,
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ekin_conv_thr = 1.d-4,
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prefix = 'h2o'
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verbosity = 'medium'
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/
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&system
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ibrav = 1,
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celldm(1) = 12.0,
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nat = 3,
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ntyp = 2,
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nbnd = 4,
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ecutwfc = 40.0,
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input_dft = 'scan'
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nspin = 2
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/
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&electrons
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emass = 400.d0,
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emass_cutoff = 2.5d0,
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orthogonalization = 'ortho',
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electron_dynamics = 'damp',
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electron_damping = 0.1
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/
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&ions
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ion_dynamics = 'none',
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/
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ATOMIC_SPECIES
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O 16.0d0 O.blyp-mt.UPF
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H 1.00d0 H.blyp-vbc.UPF
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ATOMIC_POSITIONS (bohr)
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O 0.0099 0.0099 0.0000 0 0 0
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H 1.8325 -0.2243 -0.0001 1 1 1
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H -0.2243 1.8325 0.0002 1 1 1
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