├── .devcontainer ├── devcontainer.json └── postCreateCommands.sh ├── .github └── workflows │ ├── build-espresso.yml │ ├── build-manifest.json │ └── deploy-gh-pages.yml ├── .gitignore ├── Dockerfile ├── README.md ├── cspell.json ├── docs ├── hands-on │ ├── Bi2Se3.md │ ├── GaAs.md │ ├── aluminum.mdx │ ├── bands.mdx │ ├── convergence.mdx │ ├── dft-u.mdx │ ├── dos.mdx │ ├── epsilon.mdx │ ├── fe.mdx │ ├── fermi-surface.mdx │ ├── graphene.md │ ├── kpdos.mdx │ ├── molecular-dynamics-pw.mdx │ ├── ni.mdx │ ├── pdos.mdx │ ├── phonon.mdx │ ├── scf.mdx │ ├── soc.mdx │ ├── structure-optimization.mdx │ └── wannier.mdx ├── license.md ├── resources.md ├── setup │ ├── crystal-structure.md │ ├── hpc.mdx │ ├── install.md │ ├── jupyter.md │ └── pseudo-potential.md ├── theory │ ├── dft.md │ ├── hartree-fock.md │ ├── problem-statement.md │ └── wannier.md └── welcome.mdx ├── docusaurus.config.js ├── netlify.toml ├── notebooks ├── Bi2Se3.ipynb ├── CoO.ipynb ├── CrO.ipynb ├── FeO_DFT_U.ipynb ├── GaAs-phonon.ipynb ├── GaAs-plots.ipynb ├── al-pdos.ipynb ├── al-plots.ipynb ├── fe-plots.ipynb ├── graphene.ipynb ├── ni-spin-pol-bands.ipynb ├── silicon-bands.ipynb ├── silicon-dos.ipynb ├── silicon-epsilon.ipynb ├── silicon-functionals.ipynb ├── silicon-kpdos.ipynb ├── silicon-scf.ipynb └── silicon-wannier.ipynb ├── package.json ├── requirements.txt ├── resources ├── Bi2Se3_TI.pdf ├── DOS.pdf ├── Hubbard_input.pdf ├── INPUT_BANDS.html ├── INPUT_DOS.html ├── INPUT_MATDYN.html ├── INPUT_PH.html ├── INPUT_PROJWFC.html ├── INPUT_PW.html ├── INPUT_Q2R.html ├── Surface-Preparation.pdf ├── band-structure.pdf ├── brillouin_zones.pdf ├── cif2cell.pdf ├── creating-supercells-with-cif2cell.pdf ├── dft+u-Iurii-Timrov.pdf ├── eps_man.pdf ├── geometry-optimization-ground-state.pdf ├── magnetism.pdf ├── pp_user_guide.pdf ├── pw_user_guide.pdf ├── pwtk-short.html ├── user_guide.pdf ├── wannier-tutorial.pdf └── work-function.pdf ├── scripts ├── build_docusaurus.sh ├── gen_epsilon_k_grid.py ├── pbs_job.sh ├── print_gap.sh ├── qe_gnu_libxc.sh ├── qe_libxc_cmake.sh ├── qe_setup_cmake.sh ├── qe_with_libxc.sh └── wannier90_setup.sh ├── sidebars.js ├── src ├── Bi2Se3 │ ├── Bi2Se3.vasp │ ├── Bi2Se3_slab.vasp │ ├── bi2se3-bands-bulk-01.dat.gnu │ ├── bi2se3-bands-bulk-soc-02.dat.gnu │ ├── bi2se3-bands-slab-soc-03.dat.gnu │ ├── bi2se3_dos_04.dat │ ├── pp.bands.bi2se3_01.in │ ├── pp.bands.bi2se3_02.in │ ├── pp.bands.bi2se3_03.in │ ├── pp.dos.bi2se3_04.in │ ├── pw.bands.bi2se3_01.in │ ├── pw.bands.bi2se3_02.in │ ├── pw.bands.bi2se3_03.in │ ├── pw.nscf.bi2se3_04.in │ ├── pw.scf.bi2se3_01.in │ ├── pw.scf.bi2se3_02.in │ └── pw.scf.bi2se3_03.in ├── CoO-HP │ ├── CoO.Hubbard_parameters_cycle1.dat │ ├── CoO.Hubbard_parameters_cycle2.dat │ ├── CoO.Hubbard_parameters_cycle3.dat │ ├── CoO.Hubbard_parameters_cycle4.dat │ ├── HP_calculation_flow.png │ ├── hp.CoO.in │ ├── pw.scf.CoO.cycle2.in │ ├── pw.scf.CoO.cycle3.in │ ├── pw.scf.CoO.cycle4.in │ ├── pw.scf.CoO.in │ ├── pw.vc-relax.CoO.cycle2.in │ ├── pw.vc-relax.CoO.cycle3.in │ ├── pw.vc-relax.CoO.in │ └── run.sh ├── CoO │ ├── CoO-U.pdos_atm#1(Co1)_wfc#3(d) │ ├── CoO-U.pdos_atm#3(O)_wfc#2(p) │ ├── CoO.pdos_atm#1(Co1)_wfc#3(d) │ ├── CoO.pdos_atm#3(O)_wfc#2(p) │ ├── projwfc.CoO.in │ ├── projwfc.CoO_U.in │ ├── pw.nscf.CoO.in │ ├── pw.scf.CoO.in │ ├── pw.scf.CoO_U.in │ └── run.sh ├── CrO │ ├── CrO_bands.dat.gnu │ ├── CrO_bands_U.dat.gnu │ ├── CrO_bands_U_occ.dat.gnu │ ├── pp.bands.CrO.in │ ├── pp.bands.CrO_U.in │ ├── pp.bands.CrO_U_occ.in │ ├── pw.bands.CrO.in │ ├── pw.bands.CrO_U.in │ ├── pw.bands.CrO_U_occ.in │ ├── pw.scf.CrO.in │ ├── pw.scf.CrO_U.in │ ├── pw.scf.CrO_U_occ.in │ └── run.sh ├── FeO │ ├── feo_hp.in │ ├── feo_nscf.in │ ├── feo_nscf_u.in │ ├── feo_projwfc.in │ ├── feo_scf.in │ ├── feo_scf_u.in │ └── feo_scf_u_qe_v7p1.in ├── GaAs-phonon │ ├── GaAs.dos │ ├── GaAs.dos.freq │ ├── GaAs.dos.freq.gp │ ├── GaAs.dos.modes │ ├── GaAs.dyn0 │ ├── GaAs.dyn1 │ ├── GaAs.dyn10 │ ├── GaAs.dyn11 │ ├── GaAs.dyn12 │ ├── GaAs.dyn13 │ ├── GaAs.dyn14 │ ├── GaAs.dyn15 │ ├── GaAs.dyn16 │ ├── GaAs.dyn2 │ ├── GaAs.dyn3 │ ├── GaAs.dyn4 │ ├── GaAs.dyn5 │ ├── GaAs.dyn6 │ ├── GaAs.dyn7 │ ├── GaAs.dyn8 │ ├── GaAs.dyn9 │ ├── GaAs.fc │ ├── GaAs.freq │ ├── GaAs.freq.gp │ ├── GaAs.modes │ ├── matdyn.GaAs.in │ ├── matdyn.dos.GaAs.in │ ├── ph.GaAs.in │ ├── pw.scf.GaAs.in │ ├── q2r.GaAs.in │ └── run.sh ├── GaAs │ ├── GaAs_bands.dat.gnu │ ├── GaAs_bands_soc.dat.gnu │ ├── GaAs_bands_wo_soc.dat.gnu │ ├── pp.bands.GaAs.in │ ├── pw.bands.GaAs.in │ ├── pw.bands.GaAs_soc.in │ ├── pw.bands.GaAs_wo_soc.in │ ├── pw.nscf.GaAs.in │ ├── pw.relax.GaAs.in │ ├── pw.scf.GaAs.in │ ├── pw.scf.GaAs_soc.in │ └── pw.scf.GaAs_wo_soc.in ├── H2O-md-cp │ ├── README.md │ ├── cp.h2o_rand_disp.in │ ├── cp.md.h2o.in │ ├── cp2xsf.f90 │ ├── cp2xsf.in │ └── cppp.in ├── H2O-md-pw │ ├── README.md │ ├── pw.md.h2o.in │ ├── pw.md.h2o.out │ ├── pw.relax.h2o.in │ └── pw.relax.h2o.out ├── al │ ├── al.degauss.pwtk │ ├── al.scf.in │ ├── al_bands.dat.gnu │ ├── al_bands.in │ ├── al_bands_pp.in │ ├── al_dos.dat │ ├── al_dos.in │ ├── al_nscf.in │ ├── al_pdos.dat.pdos_atm#1(Al)_wfc#1(s) │ ├── al_pdos.dat.pdos_atm#1(Al)_wfc#2(p) │ ├── al_pdos.dat.pdos_tot │ ├── al_projwfc.in │ ├── al_scf.in │ ├── al_vc_relax.in │ ├── gauss.k12.dat │ ├── gauss.k16.dat │ ├── gauss.k4.dat │ ├── gauss.k8.dat │ ├── m-p.k12.dat │ ├── m-p.k16.dat │ ├── m-p.k4.dat │ ├── m-p.k8.dat │ ├── m-v.k12.dat │ ├── m-v.k16.dat │ ├── m-v.k4.dat │ └── m-v.k8.dat ├── apps │ └── angToBohr.jsx ├── css │ ├── common.css │ └── custom.css ├── cu │ ├── cu_fs.bxsf │ ├── fs.cu.in │ ├── pw.bands.cu.in │ └── pw.scf.cu.in ├── fe │ ├── Fe.dos.dat │ ├── Fe.pdos.dat.pdos_atm#1(Fe)_wfc#1(s) │ ├── Fe.pdos.dat.pdos_atm#1(Fe)_wfc#2(d) │ ├── Fe.pdos.dat.pdos_tot │ ├── etot-vs-ecutwfc.dual12.dat │ ├── etot-vs-ecutwfc.dual4.dat │ ├── etot-vs-ecutwfc.dual8.dat │ ├── fe.xsf │ ├── fe_bands_soc.dat.3 │ ├── fe_bands_soc.dat.gnu │ ├── fe_bands_wo_soc.dat.gnu │ ├── fe_dos.pwtk │ ├── fe_ecut.pwtk │ ├── pp.bands.fe_soc.in │ ├── pw.bands.fe_soc.in │ ├── pw.bands.fe_wo_soc.in │ ├── pw.scf.fe_afm.in │ ├── pw.scf.fe_fm.in │ ├── pw.scf.fe_soc.in │ └── pw.scf.fe_wo_soc.in ├── graphene │ ├── graphene_bands.dat.gnu │ ├── graphene_bands.in │ ├── graphene_bands_pp.in │ ├── graphene_dos.dat │ ├── graphene_dos.in │ ├── graphene_nscf.in │ └── graphene_scf.in ├── ni │ ├── bands_ni_dn.in │ ├── bands_ni_up.in │ ├── ni_bands_dn.dat.gnu │ ├── ni_bands_up.dat.gnu │ ├── pw_bands_ni.in │ └── pw_scf_ni.in ├── pseudos │ ├── Al.pbe-n-rrkjus_psl.1.0.0.UPF │ ├── Al.pz-vbc.UPF │ ├── As.nc.z_15.oncvpsp3.dojo.v4-std.upf │ ├── As.pbesol-n-rrkjus_psl.1.0.0.UPF │ ├── As.rel-pbesol-n-rrkjus_psl.1.0.0.UPF │ ├── B.pbe-n-kjpaw_psl.0.1.UPF │ ├── Bi.NC.FR.PBEsol.stringent.UPF │ ├── Bi.NC.SR.PBEsol.stringent.UPF │ ├── C.blyp-mt.UPF │ ├── C.pbe-rrkjus.UPF │ ├── C.pz-rrkjus.UPF │ ├── Co_pbe_v1.2.uspp.F.UPF │ ├── Co_pbesol_v1.2.uspp.F.UPF │ ├── Cr_pbesol_v1.5.uspp.F.UPF │ ├── Cu_ONCV_PBE-1.0.oncvpsp.upf │ ├── Fe.pbe-spn-rrkjus_psl.1.0.0.UPF │ ├── Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF │ ├── Ga.pbe-dn-kjpaw_psl.1.0.0.UPF │ ├── Ga.pbesol-dnl-rrkjus_psl.1.0.0.UPF │ ├── Ga.rel-pbesol-dnl-rrkjus_psl.1.0.0.UPF │ ├── O.pbesol-n-kjpaw_psl.0.1.UPF │ ├── Rh.pbe-nd-rrkjus.UPF │ ├── Se.NC.FR.PBEsol.stringent.UPF │ ├── Se.NC.SR.PBEsol.stringent.UPF │ ├── Si.NC.SR.ONCVPSP.upf │ ├── Si.SCAN.UPF │ ├── Si.blyp-hgh.UPF │ ├── Si.pbe-n-rrkjus_psl.1.0.0.UPF │ ├── Si.pz-vbc.UPF │ └── ni_pbe_v1.4.uspp.F.UPF ├── silicon-funct │ ├── README.md │ ├── pp.bands.si-blyp.in │ ├── pp.bands.si-gga.in │ ├── pp.bands.si-scan.in │ ├── pw.bands.si-blyp.in │ ├── pw.bands.si-gga.in │ ├── pw.bands.si-scan.in │ ├── pw.scf.si-b3lyp.in │ ├── pw.scf.si-blyp.in │ ├── pw.scf.si-gga.in │ ├── pw.scf.si-hse.in │ ├── pw.scf.si-pbe0.in │ ├── pw.scf.si-scan.in │ ├── si_bands_blyp.dat │ ├── si_bands_blyp.dat.gnu │ ├── si_bands_gga.dat │ ├── si_bands_gga.dat.gnu │ ├── si_bands_scan.dat │ └── si_bands_scan.dat.gnu ├── silicon-wannier │ ├── pw.nscf.silicon.in │ ├── pw.scf.silicon.in │ ├── pw2wan.silicon.in │ ├── silicon.amn │ ├── silicon.chk │ ├── silicon.eig │ ├── silicon.mmn │ ├── silicon.nnkp │ ├── silicon.win │ ├── silicon.wout │ ├── silicon_band.dat │ ├── silicon_band.gnu │ ├── silicon_band.kpt │ └── silicon_band.labelinfo.dat └── silicon │ ├── Etot-vs-alat.dat │ ├── Etot-vs-ecutwfc.dat │ ├── Etot-vs-kpoint.dat │ ├── epsi_silicon.dat │ ├── epsilon.jdos.si.in │ ├── epsilon.si.in │ ├── epsr_silicon.dat │ ├── jdos_silicon.dat │ ├── k-path │ ├── pp.bands.silicon.in │ ├── pp.dos.silicon.in │ ├── pw.bands.silicon.in │ ├── pw.nscf.silicon_dos.in │ ├── pw.nscf.silicon_epsilon.in │ ├── pw.scf.silicon.in │ ├── pw.scf.silicon_bands.in │ ├── pw.scf.silicon_dos.in │ ├── pw.scf.silicon_epsilon.in │ ├── si_bands.dat.gnu │ ├── si_dos.dat │ ├── si_projwfc.in │ ├── si_relax.in │ ├── si_scf_alat.pwtk │ ├── si_scf_ecutoff.pwtk │ ├── si_scf_kpoints.pwtk │ ├── si_script.sh │ └── silicon.k.pdos_tot.zip └── static └── img ├── Bi2Se3-bands.webp ├── Bi2Se3-dos.webp ├── CC-BY-icon.svg 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