Automatic tests for pw.x - edit and run "check-pw.x.j" Tests are intended to verify that a specified feature works. They are NOT intended to be realistic calculations! Do not use tests as samples for realistic calculations Use the examples in the examples/ subdirectory instead. name system what is tested atom O occupancies from input, also with spin polarization PBE and spin-polarized PBE PBE and s-PBE stress berry PbTiO3 scf: Q function in real space (tqr=.true.) nscf: Berry's phase calculation cluster N,NH4,H2O Martyna-Tuckermann method for isolated systems NH4 Makov-Payne correction for isolated systems dipole CO on Ni dipole field correction electric Si finite electric field using Berry's phase approach eval_infix Si parser lattice H_2 all bravais lattices, CELL_PARAMETERS, a b c parameters Gamma and automatic k-points lda+U FeO LDA+U with standard and user-defined occupancies forces and stresses, gamma-only case lsda Ni fcc LSDA with starting magnetization and free occupancies core corrections davidson and cg diagonalizations simple, TF, local-TF mixing, ndim=4,8 constrained occupancies: tot_magnetization, nelup+neldw LSDA stress non-scf calculation md Si verlet algorithm potential extrapolation wavefunction extrapolation metaGGA C4H6 meta-GGA metal Al fcc occupancies: all smearing schemes, tetrahedra stress in metals non-scf calculation with smearing and tetrahedra neb H NEB calculation for the H2+H proton exchange Automatic, manual, no choice of the climbing image Old RRKJ format for pseudopotentials noncolin Fe bcc noncollinear magnetization davidson and cg diagonalizations constraints: atomic, atomic direction, total magnetization noncollinear stress non-scf calculation paw-atom O, Cu PAW paw-bfgs H2O PAW with bfgs paw-vcbfgs H2O PAW with variable-cell bfgs relax CO forces bfgs and damped dynamics energies, forces, bfgs with saw-like electric field relax2 Al forces in metals bfgs_ndim=3 scf Si fcc davidson and cg diagonalizations simple, TF, local-TF mixing, ndim=4,8 Gamma, automatic, list of k-points wf_collect and disk_io options stress with k-points and at Gamma non-scf calculation old "ncpp" format for pseudopotentials spinorbit Pt fcc spin-orbit + noncollinear magnetization spin-orbit stress non-scf calculation uspp Cu fcc US PP, both single and double grid davidson and cg diagonalizations simple, TF, local-TF mixing, ndim=4,8 stress with single and double grid non-scf calculation uspp1 H2O old Vanderbilt format for pseudopotentials Fake coulombian (1/r) pseudopotential uspp2 Ni fcc core corrections stress with core corrections non-scf calculation vc-relax As Variable-cell optimization (both damped dynamics and bfgs) at zero pressure and under an external pressure vdw C Dispersion (van der Waals) interactions with DFT-D Tests are still missing for: forces with core corrections blyp, pw91 'bands' 'vc-md'