quantum-espresso/PW/tests

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 phase calculation (with and without empty bands)
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
noncolin  Fe bcc   noncollinear magnetization
                   davidson and cg diagonalizations
                   constraints: atomic, atomic direction, total magnetization
                   noncollinear stress
                   non-scf calculation, tetrahedra
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 (tpiba, crystal, tpiba_b)
                   wf_collect, disk_io, force_symmorphic, use_all_frac 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, tetrahedra
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 (Grimme)
vdw1      C        Dispersion (van der Waals) interactions with vdW-DF  (nonlocal)
vdw2      C        Dispersion (van der Waals) interactions with vdW-DF2 (nonlocal)

Tests are still missing for:
  forces with core corrections
  blyp, pw91
 'bands' 'vc-md'