mirror of https://gitlab.com/QEF/q-e.git
524 lines
16 KiB
Plaintext
524 lines
16 KiB
Plaintext
# Copyright (C) 2016-2022 Quantum ESPRESSO
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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TEST-SUITE v7.1
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----------------
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Type 'make' with no options for a list of targets
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#################################################################
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# TEST DESCRIPTIONS and what is tested (may or may not be updated)
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#################################################################
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#################################################################
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# PWSCF tests
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#################################################################
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######################
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# pw_atom : O and Ni #
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######################
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The following features of the code are tested:
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- 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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- atomic occupations: Ni d8s2 and d9s1
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#####################
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# pw_berry : PbTiO3 #
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#####################
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The following features of the code are tested:
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- scf: Q function in real space (tqr=.true.)
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- nscf: Berry phase calculation (with and without empty bands)
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##################
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# pw_b3lyp-O : O #
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##################
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The following features of the code are tested:
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- B3LYP hybrid functional (spin polarized), Gamma
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##################
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# pw_b3lyp-h2o : H2O #
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##################
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The following features of the code are tested:
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- structural optimization with B3LYP, unpolarized, Gamma
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##################################
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# pw_cluster : N and NH4 and H2O #
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##################################
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The following features of the code are tested:
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- Martyna-Tuckermann method for isolated systems
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- Makov-Payne correction for isolated systems
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###############
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# pw_dft : Si #
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###############
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The following features of the code are tested:
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- Various flavours of XC (GGA, no hybrid-meta-nonlocal XC)
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#########################
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# pw_dipole : CO and Ni #
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#########################
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The following features of the code are tested:
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- dipole field correction
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#####################
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# pw_electric : Si #
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#####################
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The following features of the code are tested:
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- finite electric field using Berry's phase approach
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#######################
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# pw_eval_infix : Si #
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#######################
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The following features of the code are tested:
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- parser
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###################
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# pw_gau-pbe : Si #
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###################
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The following features of the code are tested:
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-GAU-PBE functional
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###############
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# pw_hse : Si #
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###############
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The following features of the code are tested:
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- HSE hybrid functional, nq=1
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- HSE hybrid functional, nq=2
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- HSE hybrid functional, nq=4
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####################
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# pw_langevin : H2 #
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####################
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NO LONGER TESTED
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The following features of the code are tested:
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- Langevin dynamics, Smart Monte Carlo algorithm
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###################
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# pw_lattice : H2 #
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###################
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The following features of the code are tested:
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- all bravais lattices, CELL_PARAMETERS, a b c parameters
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- Gamma and automatic k-points
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##################
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# pw_lda+U : FeO #
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##################
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The following features of the code are tested:
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- LDA+U with standard and user-defined occupancies
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- forces and stresses, gamma-only case
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- lda_plus_u_kind=1, collinear and noncollinear
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####################
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# pw_lsda : Ni fcc #
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####################
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The following features of the code are tested:
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- 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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###########################
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# pw_libxc : O, Si and CH #
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###########################
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The following features of the code are tested:
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- Libxc initialization in PW
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- Libxc LDA (pz)
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- Libxc GGA (pbe)
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- Libxc hyb-GGA (hse)
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- Libxc metaGGA (tpss)
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###############
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# pw_md : Si #
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###############
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The following features of the code are tested:
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- verlet algorithm
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- potential extrapolation
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- wavefunction extrapolation
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#####################
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# pw_metaGGA : C4H6 #
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#####################
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The following features of the code are tested:
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- meta-GGA
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#####################
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# pw_metal : Al fcc #
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#####################
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The following features of the code are tested:
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- 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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########################
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# pw_noncolin : Fe bcc #
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########################
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The following features of the code are tested:
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- 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, tetrahedra
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- hybrid functionals (norm-conserving)
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##########################
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# pw_paw-atom : O and Cu #
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##########################
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The following features of the code are tested:
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- PAW
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#####################
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# pw_paw-bfgs : H2O #
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#####################
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The following features of the code are tested:
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- PAW with bfgs
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#######################
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# pw_paw-vcbfgs : H2O #
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#######################
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The following features of the code are tested:
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- PAW with variable-cell bfgs
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##################
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# pw_pbeq2d : Cu #
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##################
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The following features of the code are tested:
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- Modified PBE functional PBEQ2D
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###############
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# pw_pbe : Si #
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###############
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The following features of the code are tested:
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- PBE0 hybrid functional, nq=1
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- PBE0 hybrid functional, nq=2
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- PBE0 hybrid functional, nq=4
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#########################
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# pw_plugin-pw2casino : #
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#########################
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The following features of the code are tested:
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- interface with CASINO
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#################
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# pw_relax : CO #
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#################
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The following features of the code are tested:
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- 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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- bfgs with external forces
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##################
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# pw_relax2 : Al #
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##################
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The following features of the code are tested:
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- forces in metals
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- bfgs_ndim=3
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###################
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# pw_scf : Si fcc #
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###################
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The following features of the code are tested:
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- 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 (tpiba, crystal, tpiba_b)
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- disk_io, force_symmorphic, use_all_frac options
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- stress with k-points and at Gamma
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- non-scf calculation
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- gth and "old ncpp" formats for pseudopotentials
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#########################
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# pw_spinorbit : Pt fcc #
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#########################
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The following features of the code are tested:
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- spin-orbit + noncollinear magnetization
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- spin-orbit stress
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- non-scf calculation, tetrahedra
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#######################################
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# pw_uspp : Cu fcc and H2O and Ni fcc #
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#######################################
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The following features of the code are tested:
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- 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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- hybrid functionals (pbe0/hse, gamma/k, real/G-space)
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- old Vanderbilt format for pseudopotentials
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- Fake coulombian (1/r) pseudopotential
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- core corrections
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- stress with core corrections
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- non-scf calculation
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####################
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# pw_vc-relax : As #
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####################
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The following features of the code are tested:
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- Variable-cell optimization (both damped dynamics and bfgs) at zero pressure and under an external pressure
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#################
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# pw_vc-md : As #
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#################
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The following features of the code are tested:
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- Variable-cell dynamics (Wentzcovitch dynamics) at zero pressure and under an external pressure
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##############
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# pw_vdw : C #
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##############
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The following features of the code are tested:
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- Dispersion (van der Waals) interactions with DFT-D2 and DFT-D3 (Grimme)
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- As above, with vdW-DF[1-4] (nonlocal) functionals
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- As above, with vdW-DF-C09 (nonlocal) functionals
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- As above, Tkatchenko-Scheffler
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- XDM dispersion correction.
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#################################################################
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# PH tests
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#################################################################
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#######################
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# ph_base : Si, C, Ni #
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#######################
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The following features of the code are tested:
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- Calculation of phonon frequencies for insulators and metals, using USPP and PAW
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#################
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# ph_metal : Al #
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#################
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The following features of the code are tested:
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- Calculation of phonon frequencies, phonon DOS, el-ph for a nonmagnetic metals, using NCPP
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######################
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# ph_U_metal_us : Fe #
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######################
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The following features of the code are tested:
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- Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using USPP
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##########################
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# ph_U_insulator_us : BN #
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##########################
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The following features of the code are tested:
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- Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations,
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with Hubbard U, using USPP
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#######################
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# ph_U_metal_paw : Ni #
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#######################
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The following features of the code are tested:
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- Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using PAW
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###########################
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# ph_U_insulator_paw : BN #
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###########################
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The following features of the code are tested:
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- Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations,
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with Hubbard U, using PAW
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#################################################################
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# HP tests
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#################################################################
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############################
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# hp_insulator_us : LiCoO2 #
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############################
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The following features of the code are tested:
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- Calculation of U for a nonmagnetic insulator, with USPP
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#######################################
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# hp_insulator_us_intersiteV : LiCoO2 #
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#######################################
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The following features of the code are tested:
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- Calculation of U and V for a nonmagnetic insulator, with USPP
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##############################
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# hp_insulator_us_magn : NiO #
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##############################
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The following features of the code are tested:
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- Calculation of U for an antiferromagnetic insulator, with USPP
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##########################
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# hp_insulator_paw : BN #
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##########################
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The following features of the code are tested:
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- Calculation of U for a 2D nonmagnetic insulator, with PAW, with fractional translations
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################################
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# hp_insulator_paw_magn : CrI3 #
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###############################
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The following features of the code are tested:
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- Calculation of U for a 2D ferromagnetic insulator, with PAW
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#########################
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# hp_metal_us_magn : Ni #
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#########################
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The following features of the code are tested:
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- Calculation of U for a ferromagnetic metal, with USPP
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##########################
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# hp_metal_paw_magn : Fe #
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##########################
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The following features of the code are tested:
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- Calculation of U for a ferromagnetic metal, with PAW
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#########################################
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# hp_metal_paw_magn_intersiteV : LiNiO2 #
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#########################################
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The following features of the code are tested:
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- Calculation of U and V for a ferromagnetic metal (it is a metal even
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at the DFT+U+V level for the rhombohedral structure), with PAW
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#################################################################
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# EPW tests
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#################################################################
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#############################
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# epw_base: B-doped diamond #
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#############################
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The following features of the code are tested:
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- Correct unfolding from IBZ to full BZ
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- Correct Wannier interpolation
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- Phonon & electron self-energy
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- Eliashberg a2F
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- Homogeneous fine k and q-grid integration
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- Test nesting function
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- Test spectral function
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- Test parallel_k (epw1.in)
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- Test parallel_q (epw2.in)
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- Test restart feature epwread = .true. (epw2.in)
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- Test band_plot (epw3.in)
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- Test iverbosity = 1 (epw4.in)
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- Test phonon spectral function (epw5.in)
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- Test band parallelism, etf_mem 2 (epw6.in)
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- Test restart feature (epw7.in)
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- Test cumulant (epw8.in)
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- Test Wannier function plot (epw11.in)
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#################
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# epw_metal: Pb #
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#################
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The following features of the code are tested:
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- Test metals (epw.in)
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- Test crystal ASR (epw2.in)
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###############
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# epw_mob: Si #
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###############
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The following features of the code are tested:
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- Test crystal ASR and etf_mem 1 (epw1.in)
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- Test scattering rates and mobility (epw2.in)
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- Test restart option, same input as epw2.in (epw3.in)
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- Test indirect absortpion (epw4.in)
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####################
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# epw_mob_ibte: Si #
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####################
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The following features of the code are tested:
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- Test the iterative BTE without using k-point symmetry (epw2.in)
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- Test scissor (epw2.in)
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- Test multiple temperature (epw2.in)
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- Test 2 Fermi level (VBM and CBM) calculation (epw2.in)
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- Test restart feature of IBTE, same input as previous (epw3.in)
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- Test the iterative BTE without k-point symmetry (epw4.in)
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Note 1: scf.in, nscf.in, ph.in and epw1.in are given but not tested (too long)
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Note 2: epw2.in and epw3.in should give the same results but
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slightly differs because of convergence and symmetries being not exact
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(two k-points related by symmetry do not yield exactly the same results).
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##############
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# epw_pl: Si #
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##############
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The following features of the code are tested:
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- Test plasmon spectral functions (epw1.in)
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##################
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# epw_polar: SiC #
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##################
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The following features of the code are tested:
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- Test the polar Wannier interpolation (epw1.in)
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- Test band parallelism with polar (epw2.in)
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- Test screening (epw3.in)
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###############
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# epw_soc: Pb #
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###############
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The following features of the code are tested:
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- Test SOC (epw.in)
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- Test crystal ASR with SOC (epw2.in)
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###################
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# epw_super: MgB2 #
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###################
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The following features of the code are tested:
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- Test isotropic Eliashberg superconductivity (epw1.in)
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- Test anisotropic Eliashberg superconductivity (epw2.in)
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- Test anisotropic Eliashberg superconductivity restart from interrupted q-point while writing ephmat using 'restart.fmt' (epw3.in)
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- Test anisotropic Eliashberg superconductivity restart by reading ephmat files (after writing ephmat files) (epw4.in)
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- Test isotropic Eliashberg superconductivity with linearized Eliashberg equation (epw5.in)
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- Test anisotropic Eliashberg superconductivity (FBW) (epw6.in)
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- Test anisotropic Eliashberg superconductivity (FBW) using sparse-ir sampling (epw7.in)
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- Test anisotropic Eliashberg superconductivity (FBW) with outer bands using sparse-ir sampling (epw8.in)
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#################
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# epw_trev: SiC #
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#################
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The following features of the code are tested:
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- Time-reversal symmetry when inversion sym. is not part of the small group of q. (epw.in)
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######################
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# epw_trev_uspp: SiC #
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######################
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The following features of the code are tested:
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- Time-reversal symmetry when inversion sym. is not part of the small group of q
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in calculation using ultrasoft pseudopotentials. (epw.in)
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#####################
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# epw_trev_paw: SiC #
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#####################
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The following features of the code are tested:
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- Time-reversal symmetry when inversion sym. is not part of the small group of q
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in calculation using PAW datasets. (epw.in)
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####################
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# not_epw_comp: Si #
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####################
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This test is to compare electron-phonon matrix element produced directly by the phonon code
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and by EPW. It requires modification to the phonon code.
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Note that this folder is NOT tested in the test-suite but is here as it can be useful.
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####################
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# epw_qdpt: Si #
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####################
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The following features are tested:
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- The quasidegenerate perturbation theory for single-particle optical absorption
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in presence of phonons.
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#################################################################
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# KCW tests
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#################################################################
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############################
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# kcw-nc-ks : H2O molecule #
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############################
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The following features of the code are tested:
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- Calculation of screening coefficients for KS orbitals
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- Calculation of KI@KS eigenvalues
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############################
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# kcw-nc-wann : Si FCC #
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############################
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The following features of the code are tested:
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- Calculation of screening coefficients for MLWF
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- Calculation of KI@Wann eigenvalues
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##################################
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# kcw-nc-wann-nc : Si FCC NC SOC #
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##################################
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The following features of the code are tested:
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- Calculation of non-collinear screening coefficients for MLWF
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- Calculation of non-collinear KI@Wann eigenvalues
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