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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,49 @@ | ||
| &control | ||
| title = ' Water Molecule ', | ||
| calculation = 'cp', | ||
| restart_mode = 'from_scratch', | ||
| ndr = 51, | ||
| ndw = 51, | ||
| nstep = 100, | ||
| iprint = 100, | ||
| isave = 100, | ||
| tstress = .TRUE., | ||
| tprnfor = .TRUE., | ||
| dt = 5.0d0, | ||
| etot_conv_thr = 1.d-9, | ||
| ekin_conv_thr = 1.d-4, | ||
| prefix = 'h2o' | ||
| verbosity = 'medium' | ||
| / | ||
| &system | ||
| ibrav = 14, | ||
| celldm(1) = 12.0, | ||
| celldm(2) = 1.0, | ||
| celldm(3) = 1.0, | ||
| celldm(4) = 0.0, | ||
| celldm(5) = 0.0, | ||
| celldm(6) = 0.0, | ||
| nat = 3, | ||
| ntyp = 2, | ||
| nbnd = 4, | ||
| ecutwfc = 80.0, | ||
| / | ||
| &electrons | ||
| emass = 400.d0, | ||
| emass_cutoff = 2.5d0, | ||
| orthogonalization = 'ortho', | ||
| electron_dynamics = 'damp', | ||
| electron_damping = 0.2 | ||
| / | ||
| &ions | ||
| ion_dynamics = 'none', | ||
| ion_radius(1) = 0.8d0, | ||
| ion_radius(2) = 0.8d0, | ||
| / | ||
| ATOMIC_SPECIES | ||
| O 16.0d0 O.blyp-mt.UPF | ||
| H 1.00d0 H.blyp-vbc.UPF | ||
| ATOMIC_POSITIONS (bohr) | ||
| O 0.0099 0.0099 0.0000 0 0 0 | ||
| H 1.8325 -0.2243 -0.0001 1 1 1 | ||
| H -0.2243 1.8325 0.0002 1 1 1 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,27 @@ | ||
| &control | ||
| calculation = 'relax', | ||
| / | ||
| &system | ||
| ibrav = 1, | ||
| celldm(1) = 12.0, | ||
| nat = 3, | ||
| ntyp = 2, | ||
| nbnd = 4, | ||
| ecutwfc = 80, | ||
| ecutfock=160, | ||
| input_dft = 'X3LYP' | ||
| exxdiv_treatment = 'gygi-baldereschi' | ||
| x_gamma_extrapolation = .TRUE. | ||
| / | ||
| &electrons | ||
| / | ||
| &ions | ||
| / | ||
| ATOMIC_SPECIES | ||
| O 16.0d0 O.blyp-mt.UPF | ||
| H 1.00d0 H.blyp-vbc.UPF | ||
| ATOMIC_POSITIONS (bohr) | ||
| O 0.0099 0.0099 0.0000 | ||
| H 1.8325 -0.2243 -0.0001 | ||
| H -0.2243 1.8325 0.0002 | ||
| K_POINTS gamma |