mirror of https://gitlab.com/QEF/q-e.git
69 lines
1.8 KiB
Plaintext
69 lines
1.8 KiB
Plaintext
&control
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title = ' Water Molecule ',
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calculation = 'cp-wf',
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restart_mode = 'from_scratch',
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ndr = 51,
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ndw = 51,
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nstep = 120,
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iprint = 120,
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isave = 120,
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tstress = .TRUE.,
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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 = 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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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 = 'B3LYP'
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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 = 0.2
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/
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&ions
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ion_dynamics = 'none',
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ion_radius(1) = 0.8d0,
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ion_radius(2) = 0.8d0,
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/
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&WANNIER
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nit = 60,
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calwf = 3,
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tolw = 1.D-6,
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nsteps = 20,
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adapt = .FALSE.
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wfdt = 4.D0,
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wf_q = 500,
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wf_friction = 0.3D0,
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exx_neigh = 60, ! exx parameter
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exx_dis_cutoff = 6.0D0, ! exx parameter (non-default value for testing purposes only)
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exx_ps_rcut_self = 5.0D0, ! exx parameter (non-default value for testing purposes only)
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exx_ps_rcut_pair = 5.0D0, ! exx parameter
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exx_me_rcut_self = 6.0D0, ! exx parameter (non-default value for testing purposes only)
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exx_me_rcut_pair = 6.0D0, ! exx parameter (non-default value for testing purposes only)
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exx_poisson_eps = 1.D-6, ! exx parameter
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exx_use_cube_domain = .True.
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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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