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