mirror of https://gitlab.com/QEF/q-e.git
9020b4b44d
|
||
|---|---|---|
| .. | ||
| QEHeat_h2o | ||
| QEHeat_rotation | ||
| QEHeat_translation | ||
| benchmarks | ||
| buildbot | ||
| cp_al_edft | ||
| cp_cluster | ||
| cp_h2o | ||
| cp_h2o_exx | ||
| cp_h2o_scan_libxc | ||
| cp_h2o_wf | ||
| cp_o2 | ||
| cp_si | ||
| cp_sio2 | ||
| epw_2D | ||
| epw_base | ||
| epw_hall | ||
| epw_metal | ||
| epw_mob | ||
| epw_mob_ibte | ||
| epw_mob_ibte_sym | ||
| epw_mob_polar | ||
| epw_pl | ||
| epw_plrn | ||
| epw_polar | ||
| epw_qdpt | ||
| epw_soc | ||
| epw_super | ||
| epw_trev | ||
| epw_trev_paw | ||
| epw_trev_uspp | ||
| epw_wfpt | ||
| hp_insulator_paw | ||
| hp_insulator_paw_magn | ||
| hp_insulator_us | ||
| hp_insulator_us_intersiteV | ||
| hp_insulator_us_magn | ||
| hp_metal_paw_magn | ||
| hp_metal_paw_magn_intersiteV | ||
| hp_metal_us_magn | ||
| hp_soc_UV_paw_magn | ||
| hp_soc_U_nc_nonmagn | ||
| hp_soc_U_us_magn | ||
| image_para | ||
| kcw_ks | ||
| kcw_wann | ||
| noexe | ||
| not_epw_comp | ||
| not_epw_scdm | ||
| oscdft_pp | ||
| oscdft_pw | ||
| ph_2d | ||
| ph_Ni_nc_spinorbit_mag | ||
| ph_U_insulator_paw | ||
| ph_U_insulator_us | ||
| ph_U_metal_paw | ||
| ph_U_metal_us | ||
| ph_ahc_diam | ||
| ph_base | ||
| ph_insulator_paw_magn | ||
| ph_insulator_us_magn | ||
| ph_interpol_metal | ||
| ph_metal | ||
| pp_acf | ||
| pw_atom | ||
| pw_b3lyp | ||
| pw_berry | ||
| pw_cluster | ||
| pw_dft | ||
| pw_dipole | ||
| pw_electric | ||
| pw_eval | ||
| pw_gau-pbe | ||
| pw_hse | ||
| pw_lattice-ibrav | ||
| pw_lda+U | ||
| pw_lsda | ||
| pw_md | ||
| pw_metaGGA | ||
| pw_metal | ||
| pw_noncolin | ||
| pw_pawatom | ||
| pw_pbe | ||
| pw_plugins | ||
| pw_realspace | ||
| pw_relax | ||
| pw_scf | ||
| pw_spinorbit | ||
| pw_twochem | ||
| pw_uspp | ||
| pw_vc-relax | ||
| pw_vdw | ||
| pw_workflow_exx_nscf | ||
| pw_workflow_relax_relax | ||
| pw_workflow_scf_dos | ||
| pw_workflow_vc-relax_dos | ||
| pw_workflow_vc-relax_scf | ||
| tddfpt_CH4 | ||
| tddfpt_eels-si | ||
| tddfpt_magnons_fe | ||
| testcode | ||
| xsd_pw | ||
| zg_conf | ||
| CMakeLists.txt | ||
| ENVIRONMENT | ||
| Makefile | ||
| README | ||
| README_CMake | ||
| check_pseudo.sh | ||
| ctest_runner.sh | ||
| extract-all_currents.x | ||
| extract-cp.sh | ||
| extract-epw.sh | ||
| extract-hp.sh | ||
| extract-image.sh | ||
| extract-kcw.sh | ||
| extract-oscdft-pp.sh | ||
| extract-ph.sh | ||
| extract-pp.sh | ||
| extract-pw.sh | ||
| extract-tddfpt.sh | ||
| extract-zg.sh | ||
| gpu-resource-example.json | ||
| jobconfig | ||
| run-all_currents.x | ||
| run-cp.sh | ||
| run-epw.sh | ||
| run-hp.sh | ||
| run-image.sh | ||
| run-kcw.sh | ||
| run-oscdft.sh | ||
| run-ph.sh | ||
| run-pp.sh | ||
| run-pw.sh | ||
| run-tddfpt.sh | ||
| run-zg.sh | ||
| userconfig.tmp | ||
| validate_xsd_pw.py | ||
README
# Copyright (C) 2016-2022 Quantum ESPRESSO # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License. See the file `License' in the root directory # of the present distribution. TEST-SUITE v7.1 ---------------- Type 'make' with no options for a list of targets ################################################################# # TEST DESCRIPTIONS and what is tested (may or may not be updated) ################################################################# ################################################################# # PWSCF tests ################################################################# ###################### # pw_atom : O and Ni # ###################### The following features of the code are tested: - occupancies from input, also with spin polarization - PBE and spin-polarized PBE - PBE and s-PBE stress - atomic occupations: Ni d8s2 and d9s1 ##################### # pw_berry : PbTiO3 # ##################### The following features of the code are tested: - scf: Q function in real space (tqr=.true.) - nscf: Berry phase calculation (with and without empty bands) ################## # pw_b3lyp-O : O # ################## The following features of the code are tested: - B3LYP hybrid functional (spin polarized), Gamma ################## # pw_b3lyp-h2o : H2O # ################## The following features of the code are tested: - structural optimization with B3LYP, unpolarized, Gamma ################################## # pw_cluster : N and NH4 and H2O # ################################## The following features of the code are tested: - Martyna-Tuckermann method for isolated systems - Makov-Payne correction for isolated systems ############### # pw_dft : Si # ############### The following features of the code are tested: - Various flavours of XC (GGA, no hybrid-meta-nonlocal XC) ######################### # pw_dipole : CO and Ni # ######################### The following features of the code are tested: - dipole field correction ##################### # pw_electric : Si # ##################### The following features of the code are tested: - finite electric field using Berry's phase approach ####################### # pw_eval_infix : Si # ####################### The following features of the code are tested: - parser ################### # pw_gau-pbe : Si # ################### The following features of the code are tested: -GAU-PBE functional ############### # pw_hse : Si # ############### The following features of the code are tested: - HSE hybrid functional, nq=1 - HSE hybrid functional, nq=2 - HSE hybrid functional, nq=4 #################### # pw_langevin : H2 # #################### NO LONGER TESTED The following features of the code are tested: - Langevin dynamics, Smart Monte Carlo algorithm ################### # pw_lattice : H2 # ################### The following features of the code are tested: - all bravais lattices, CELL_PARAMETERS, a b c parameters - Gamma and automatic k-points ################## # pw_lda+U : FeO # ################## The following features of the code are tested: - LDA+U with standard and user-defined occupancies - forces and stresses, gamma-only case - lda_plus_u_kind=1, collinear and noncollinear #################### # pw_lsda : Ni fcc # #################### The following features of the code are tested: - 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 ############### # pw_md : Si # ############### The following features of the code are tested: - verlet algorithm - potential extrapolation - wavefunction extrapolation ##################### # pw_metaGGA : C4H6 # ##################### The following features of the code are tested: - meta-GGA ##################### # pw_metal : Al fcc # ##################### The following features of the code are tested: - occupancies: all smearing schemes, tetrahedra - stress in metals - non-scf calculation with smearing and tetrahedra ######################## # pw_noncolin : Fe bcc # ######################## The following features of the code are tested: - noncollinear magnetization - davidson and cg diagonalizations - constraints: atomic, atomic direction, total magnetization - noncollinear stress - non-scf calculation, tetrahedra - hybrid functionals (norm-conserving) ########################## # pw_paw-atom : O and Cu # ########################## The following features of the code are tested: - PAW ##################### # pw_paw-bfgs : H2O # ##################### The following features of the code are tested: - PAW with bfgs ####################### # pw_paw-vcbfgs : H2O # ####################### The following features of the code are tested: - PAW with variable-cell bfgs ################## # pw_pbeq2d : Cu # ################## The following features of the code are tested: - Modified PBE functional PBEQ2D ############### # pw_pbe : Si # ############### The following features of the code are tested: - PBE0 hybrid functional, nq=1 - PBE0 hybrid functional, nq=2 - PBE0 hybrid functional, nq=4 ######################### # pw_plugin-pw2casino : # ######################### The following features of the code are tested: - interface with CASINO ################# # pw_relax : CO # ################# The following features of the code are tested: - forces - bfgs and damped dynamics - energies, forces, bfgs with saw-like electric field - bfgs with external forces ################## # pw_relax2 : Al # ################## The following features of the code are tested: - forces in metals - bfgs_ndim=3 ################### # pw_scf : Si fcc # ################### The following features of the code are tested: - davidson and cg diagonalizations - simple, TF, local-TF mixing, ndim=4,8 - Gamma, automatic, list of k-points (tpiba, crystal, tpiba_b) - disk_io, force_symmorphic, use_all_frac options - stress with k-points and at Gamma - non-scf calculation - gth and "old ncpp" formats for pseudopotentials ######################### # pw_spinorbit : Pt fcc # ######################### The following features of the code are tested: - spin-orbit + noncollinear magnetization - spin-orbit stress - non-scf calculation, tetrahedra ####################################### # pw_uspp : Cu fcc and H2O and Ni fcc # ####################################### The following features of the code are tested: - 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 - hybrid functionals (pbe0/hse, gamma/k, real/G-space) - old Vanderbilt format for pseudopotentials - Fake coulombian (1/r) pseudopotential - core corrections - stress with core corrections - non-scf calculation #################### # pw_vc-relax : As # #################### The following features of the code are tested: - Variable-cell optimization (both damped dynamics and bfgs) at zero pressure and under an external pressure ################# # pw_vc-md : As # ################# The following features of the code are tested: - Variable-cell dynamics (Wentzcovitch dynamics) at zero pressure and under an external pressure ############## # pw_vdw : C # ############## The following features of the code are tested: - Dispersion (van der Waals) interactions with DFT-D2 and DFT-D3 (Grimme) - As above, with vdW-DF[1-4] (nonlocal) functionals - As above, with vdW-DF-C09 (nonlocal) functionals - As above, Tkatchenko-Scheffler - XDM dispersion correction. ################################################################# # PH tests ################################################################# ####################### # ph_base : Si, C, Ni # ####################### The following features of the code are tested: - Calculation of phonon frequencies for insulators and metals, using USPP and PAW ################# # ph_metal : Al # ################# The following features of the code are tested: - Calculation of phonon frequencies, phonon DOS, el-ph for a nonmagnetic metals, using NCPP ###################### # ph_U_metal_us : Fe # ###################### The following features of the code are tested: - Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using USPP ########################## # ph_U_insulator_us : BN # ########################## The following features of the code are tested: - Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations, with Hubbard U, using USPP ####################### # ph_U_metal_paw : Ni # ####################### The following features of the code are tested: - Calculation of phonon frequencies for a ferromagnetic metal, with Hubbard U, using PAW ########################### # ph_U_insulator_paw : BN # ########################### The following features of the code are tested: - Calculation of phonon frequencies for a nonmagnetic insulator, with frac. translations, with Hubbard U, using PAW ################################################################# # HP tests ################################################################# ############################ # hp_insulator_us : LiCoO2 # ############################ The following features of the code are tested: - Calculation of U for a nonmagnetic insulator, with USPP ####################################### # hp_insulator_us_intersiteV : LiCoO2 # ####################################### The following features of the code are tested: - Calculation of U and V for a nonmagnetic insulator, with USPP ############################## # hp_insulator_us_magn : NiO # ############################## The following features of the code are tested: - Calculation of U for an antiferromagnetic insulator, with USPP ########################## # hp_insulator_paw : BN # ########################## The following features of the code are tested: - Calculation of U for a 2D nonmagnetic insulator, with PAW, with fractional translations ################################ # hp_insulator_paw_magn : CrI3 # ############################### The following features of the code are tested: - Calculation of U for a 2D ferromagnetic insulator, with PAW ######################### # hp_metal_us_magn : Ni # ######################### The following features of the code are tested: - Calculation of U for a ferromagnetic metal, with USPP ########################## # hp_metal_paw_magn : Fe # ########################## The following features of the code are tested: - Calculation of U for a ferromagnetic metal, with PAW ######################################### # hp_metal_paw_magn_intersiteV : LiNiO2 # ######################################### The following features of the code are tested: - Calculation of U and V for a ferromagnetic metal (it is a metal even at the DFT+U+V level for the rhombohedral structure), with PAW ################################################################# # EPW tests ################################################################# ############################# # epw_base: B-doped diamond # ############################# The following features of the code are tested: - Correct unfolding from IBZ to full BZ - Correct Wannier interpolation - Phonon & electron self-energy - Eliashberg a2F - Homogeneous fine k and q-grid integration - Test nesting function - Test spectral function - Test parallel_k (epw1.in) - Test parallel_q (epw2.in) - Test restart feature epwread = .true. (epw2.in) - Test band_plot (epw3.in) - Test iverbosity = 1 (epw4.in) - Test phonon spectral function (epw5.in) - Test band parallelism, etf_mem 2 (epw6.in) - Test restart feature (epw7.in) - Test cumulant (epw8.in) - Test Wannier function plot (epw11.in) ################# # epw_metal: Pb # ################# The following features of the code are tested: - Test metals (epw.in) - Test crystal ASR (epw2.in) ############### # epw_mob: Si # ############### The following features of the code are tested: - Test crystal ASR and etf_mem 1 (epw1.in) - Test scattering rates and mobility (epw2.in) - Test restart option, same input as epw2.in (epw3.in) - Test indirect absortpion (epw4.in) #################### # epw_mob_ibte: Si # #################### The following features of the code are tested: - Test the iterative BTE without using k-point symmetry (epw2.in) - Test scissor (epw2.in) - Test multiple temperature (epw2.in) - Test 2 Fermi level (VBM and CBM) calculation (epw2.in) - Test restart feature of IBTE, same input as previous (epw3.in) - Test the iterative BTE without k-point symmetry (epw4.in) Note 1: scf.in, nscf.in, ph.in and epw1.in are given but not tested (too long) Note 2: epw2.in and epw3.in should give the same results but slightly differs because of convergence and symmetries being not exact (two k-points related by symmetry do not yield exactly the same results). ############## # epw_pl: Si # ############## The following features of the code are tested: - Test plasmon spectral functions (epw1.in) ################## # epw_polar: SiC # ################## The following features of the code are tested: - Test the polar Wannier interpolation (epw1.in) - Test band parallelism with polar (epw2.in) - Test screening (epw3.in) ############### # epw_soc: Pb # ############### The following features of the code are tested: - Test SOC (epw.in) - Test crystal ASR with SOC (epw2.in) ################### # epw_super: MgB2 # ################### The following features of the code are tested: - Test isotropic Eliashberg superconductivity (epw1.in) - Test anisotropic Eliashberg superconductivity (epw2.in) - Test anisotropic Eliashberg superconductivity restart from interrupted q-point while writing ephmat using 'restart.fmt' (epw3.in) - Test anisotropic Eliashberg superconductivity restart by reading ephmat files (after writing ephmat files) (epw4.in) ################# # epw_trev: SiC # ################# The following features of the code are tested: - Time-reversal symmetry when inversion sym. is not part of the small group of q. (epw.in) ###################### # epw_trev_uspp: SiC # ###################### The following features of the code are tested: - Time-reversal symmetry when inversion sym. is not part of the small group of q in calculation using ultrasoft pseudopotentials. (epw.in) ##################### # epw_trev_paw: SiC # ##################### The following features of the code are tested: - Time-reversal symmetry when inversion sym. is not part of the small group of q in calculation using PAW datasets. (epw.in) #################### # not_epw_comp: Si # #################### This test is to compare electron-phonon matrix element produced directly by the phonon code and by EPW. It requires modification to the phonon code. Note that this folder is NOT tested in the test-suite but is here as it can be useful. #################### # epw_qdpt: Si # #################### The following features are tested: - The quasidegenerate perturbation theory for single-particle optical absorption in presence of phonons. ################################################################# # KCW tests ################################################################# ############################ # kcw-nc-ks : H2O molecule # ############################ The following features of the code are tested: - Calculation of screening coefficients for KS orbitals - Calculation of KI@KS eigenvalues ############################ # kcw-nc-wann : Si FCC # ############################ The following features of the code are tested: - Calculation of screening coefficients for MLWF - Calculation of KI@Wann eigenvalues