diff --git a/.gitignore b/.gitignore index 4e7318d5a..6d8f34a2c 100644 --- a/.gitignore +++ b/.gitignore @@ -11,3 +11,4 @@ libwannier.dylib *~ *.x.dSYM .vscode +*.mod diff --git a/.markdownlint.yaml b/.markdownlint.yaml index 9395b58c8..cbbe37148 100644 --- a/.markdownlint.yaml +++ b/.markdownlint.yaml @@ -18,3 +18,8 @@ MD033: - a - sup - code + +# MD046/code-block-style : https://github.com/DavidAnson/markdownlint/blob/v0.33.0/doc/md046.md +# for code blocks in list https://github.com/DavidAnson/markdownlint/issues/327 +MD046: + style: fenced diff --git a/docs/docs/tutorials/graphene_bandsdiff.webp b/docs/docs/tutorials/graphene_bandsdiff.webp new file mode 100644 index 000000000..f53a05e29 Binary files /dev/null and b/docs/docs/tutorials/graphene_bandsdiff.webp differ diff --git a/docs/docs/tutorials/graphene_projbands.webp b/docs/docs/tutorials/graphene_projbands.webp new file mode 100644 index 000000000..1482ca609 Binary files /dev/null and b/docs/docs/tutorials/graphene_projbands.webp differ diff --git a/docs/docs/tutorials/silicon_bandsdiff_spd.webp b/docs/docs/tutorials/silicon_bandsdiff_spd.webp new file mode 100644 index 000000000..4da50c708 Binary files /dev/null and b/docs/docs/tutorials/silicon_bandsdiff_spd.webp differ diff --git a/docs/docs/tutorials/tutorial_34.md b/docs/docs/tutorials/tutorial_34.md new file mode 100644 index 000000000..04985f74f --- /dev/null +++ b/docs/docs/tutorials/tutorial_34.md @@ -0,0 +1,217 @@ +# 34: Graphene — Projectability-disentangled Wannier functions + +## Outline + +Obtain MLWFs for graphene using projectability disentanglement. +For more details on the methodology, see Ref.[@Qiao2023-pdwf]. + +## Input files + + +- Directory: [`tutorial/tutorial34/`](https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial34) + +- `graphene.scf` The `pw.x` input file for ground state calculation + + ??? quote "graphene.scf" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.scf" + ``` + +- `graphene.bands` The `pw.x` input file for band structure calculation + + ??? quote "graphene.bands" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.bands::48" + ... + ... + ``` + +- `graphene.bandsx` The `bands.x` input file for extracting band structure + eigenvalues + + ??? quote "graphene.bandsx" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.bandsx" + ``` + +- `graphene.projwfc` The `projwfc.x` input file for projectability calculation + + ??? quote "graphene.projwfc" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.projwfc" + ``` + +- `graphene.plotband` The `plotband.x` input file for plotting + band structure + + ??? quote "graphene.plotband" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.plotband" + ``` + +- `graphene.nscf` The `pw.x` input file to obtain Bloch states on a + uniform grid + + ??? quote "graphene.nscf" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.nscf::48" + ... + ... + ``` + +- `graphene.pw2wan` Input file for `pw2wannier90.x` + + ??? quote "graphene.pw2wan" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.pw2wan" + ``` + +- `graphene.win` The `wannier90.x` input file + + ??? quote "graphene.win" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial34/graphene.win::55" + ... + ... + ``` + +- `graphene_bandsdiff.gnu` The gnuplot script to compare DFT and Wannier bands + + ??? quote "graphene_bandsdiff.gnu" + + ```gnuplot linenums="1" title="Gnuplot script" + --8<-- "tutorials/tutorial34/graphene_bandsdiff.gnu" + ``` + +## Steps + +1. Run `pw.x` to obtain the ground state of graphene + + ```bash title="Terminal" + pw.x < graphene.scf > scf.out + ``` + +2. Run `pw.x` to obtain the band structure of graphene + + ```bash title="Terminal" + pw.x < graphene.bands > bands.out + ``` + +3. Run `projwfc.x` to obtain the band structure projectability of graphene + + ```bash title="Terminal" + projwfc.x < graphene.projwfc > projwfc.out + ``` + +4. Run `bands.x` to obtain a `graphene.bands.dat` file containing the + band structure of graphene + + ```bash title="Terminal" + bands.x < graphene.bandsx > bandsx.out + ``` + +5. Run `plotband.x` to plot the band structure with projectability for + graphene + + !!! note + + Run `plotband.x` interactively to see the meaning of each line in the + input file. + + 1. First rename file so that it can be recognized by `plotband.x` + + ```bash title="Terminal" + mv graphene.bands.dat.proj.projwfc_up graphene.bands.dat.proj + ``` + + 2. Run `plotband.x` + + ```bash title="Terminal" + plotband.x < graphene.plotband > plotband.out + ``` + + 3. Generate a `graphene.projbands.gnu_projected.ps` file + + ```bash title="Terminal" + gnuplot graphene.projbands.gnu + ``` + + 4. Generate a `graphene.projbands.gnu_projected.pdf` file, see the following + Fig. [Projected bands](#fig:graphene_projbands) + + ```bash title="Terminal" + ps2pdf graphene.projbands.gnu_projected.ps + ``` + +
+ ![Projected bands](./graphene_projbands.webp){width="500"} +
Band structure of graphene with projectability. +
+
+ +6. Run `pw.x` to obtain the Bloch states on a uniform k-point grid + + ```bash title="Terminal" + pw.x < graphene.nscf > nscf.out + ``` + +7. Run `pw.x` to generate a list of the required overlaps (written into the + `graphene.nnkp` file). + + !!! note + + See `win` input file, no need to specify initial projections, + they are automatically chosen from the pseudo-atomic orbitals inside + pseudopotentials used in the scf calculation. + + ```bash title="Terminal" + wannier90.x -pp graphene + ``` + +8. Run `pw2wannier90.x` to compute the overlap between Bloch states and + the projections for the starting guess (written in the + `graphene.mmn` and `graphene.amn` files). + + ```bash title="Terminal" + pw2wannier90.x < graphene.pw2wan > pw2wan.out + ``` + +9. Run  to compute the MLWFs. + + ```bash title="Terminal" + wannier90.x graphene + ``` + +10. Run `gnuplot` to compare DFT and Wannier-interpolated bands, this + will generate a PDF file `graphene_bandsdiff.pdf`, see the following + Fig. [Bands comparison](#fig:graphene_bandsdiff). + + ```bash title="Terminal" + ./graphene_bandsdiff.gnu + ``` + + Notice that high-projectability states in the conduction region are + properly reproduced. Try commenting out the + `dis_froz_proj, dis_proj_max/min` lines in the `win` input file, and + use the energy disentanglement `dis_froz_max/min`, and compare the + band interpolations. + +
+ ![Bands diff](./graphene_bandsdiff.webp){width="500"} +
Comparison of DFT and Wannier bands. +
+
+ +11. (Optional) Clean up all output files + + ```bash title="Terminal" + make clean + ``` diff --git a/docs/docs/tutorials/tutorial_35.md b/docs/docs/tutorials/tutorial_35.md new file mode 100644 index 000000000..61bdf9878 --- /dev/null +++ b/docs/docs/tutorials/tutorial_35.md @@ -0,0 +1,182 @@ +# 35: Silicon — Projectability-disentangled Wannier functions with custom projectors + +## Outline + +Obtain MLWFs for silicon using projectability disentanglement, with additional +$3d$ projectors to describe high-energy conduction bands. +For more details on the methodology, see Ref.[@Qiao2023-pdwf]. + +## Input files + + +- Directory: [`tutorial/tutorial35/`](https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial35) + +- `silicon.scf` The `pw.x` input file for ground state calculation + + ??? quote "silicon.scf" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.scf" + ``` + +- `silicon.bands` The `pw.x` input file for band structure calculation + + ??? quote "silicon.bands" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.bands::45" + ... + ... + ``` + +- `silicon.bandsx` The `bands.x` input file for extracting band structure eigenvalues + + ??? quote "silicon.bandsx" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.bandsx" + ``` + +- `silicon.nscf` The `pw.x` input file to obtain Bloch states on a uniform grid + + ??? quote "silicon.nscf" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.nscf::45" + ... + ... + ``` + +- `silicon.pw2wan` Input file for `pw2wannier90.x` + + ??? quote "silicon.pw2wan" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.pw2wan" + ``` + +- `silicon.win` The `wannier90.x` input file + + ??? quote "silicon.win" + + ```fortran linenums="1" title="Input file" + --8<-- "tutorials/tutorial35/silicon.win::50" + ... + ... + ``` + +- `silicon_bandsdiff.gnu` The gnuplot script to compare DFT and Wannier bands + + ??? quote "silicon_bandsdiff.gnu" + + ```gnuplot linenums="1" title="Gnuplot script" + --8<-- "tutorials/tutorial35/silicon_bandsdiff.gnu" + ``` + +## Steps + +1. Run `pw.x` to obtain the ground state of silicon + + ```bash title="Terminal" + pw.x < silicon.scf > scf.out + ``` + +2. Run `pw.x` to obtain the band structure of silicon + + ```bash title="Terminal" + pw.x < silicon.bands > bands.out + ``` + +3. Run `bands.x` to obtain a `silicon.bands.dat` file containing the band + structure of silicon + + ```bash title="Terminal" + bands.x < silicon.bandsx > bandsx.out + ``` + +4. Run `pw.x` to obtain the Bloch states on a uniform k-point grid + + ```bash title="Terminal" + pw.x < silicon.nscf > nscf.out + ``` + +5. Run `pw.x` to generate a list of the required overlaps (written into the + `silicon.nnkp` file). + + !!! note + + See `win` input file, no need to specify initial projections, + they are chosen from the pseudo-atomic orbitals inside the + `ext_proj/Si.dat` file. + + ```bash title="Terminal" + wannier90.x -pp silicon + ``` + +6. Run `pw2wannier90.x` to compute the overlap between Bloch states and + the projections for the starting guess (written in the `silicon.mmn` + and `silicon.amn` files). + + ```bash title="Terminal" + pw2wannier90.x < silicon.pw2wan > pw2wan.out + ``` + +7. Run `pw.x` to compute the MLWFs. + + ```bash title="Terminal" + wannier90.x silicon + ``` + +8. Run `gnuplot` to compare DFT and Wannier-interpolated bands, this + will generate a PDF file `silicon_bandsdiff.pdf`, see + Fig.[Bands comparison](#fig:silicon_bandsdiff). + + ```bash title="Terminal" + ./silicon_bandsdiff.gnu + ``` + +
+ ![Bands diff](./silicon_bandsdiff_spd.webp){width="500"} +
Comparison of DFT and Wannier bands for silicon. +
+
+ +9. (Optional) Clean up all output files + + ```bash title="Terminal" + make clean + ``` + +## Further ideas + +1. Try changing the `atom_proj_exclude` in `silicon.pw2wan` file, i.e., + these commented lines + + ```fortran linenums="10" title="Input file" hl_lines="5" + --8<-- "tutorials/tutorial35/silicon.pw2wan:10:14" + ``` + + !!! hint + + You need to set `num_wann = 8` in the `silicon.win` file as well, to + be consistent with the reduced number of projectors. + +2. Now that $3d$ projectors provide us a larger space for optimization, + you can try increasing the `dis_froz_max` to freeze higher energy + bands, if you are targeting at reproducing those eigenvalues. + + !!! note + + The `dis_proj_min/max` and `dis_froz_min/max` can be + enabled simultaneously: the union of inner energy window and + high-projectability states will be freezed, and the union of states + outside outer energy window and having low projectability will be + discarded. Thus, you can still use energy window to make sure + near-Fermi energy states are well reproduced, and use + "projectability window" to selectively freeze atomic-like states in + the conduction region. + +3. The default `dis_proj_max = 0.95` might not freeze all the states + you want, try changing this value and see the band interpolation + results. For other materials, it might worth trying decreasing this + value to freeze more states. diff --git a/docs/docs/user_guide/postw90/boltzwann.md b/docs/docs/user_guide/postw90/boltzwann.md index 9b4d371bd..f15ecb2e4 100644 --- a/docs/docs/user_guide/postw90/boltzwann.md +++ b/docs/docs/user_guide/postw90/boltzwann.md @@ -153,7 +153,6 @@ columns are printed, with the spin-up projection of the DOS, followed by spin-down projection. !!! note - Note that in `BoltzWann` the adaptive (energy) smearing scheme also implements a simple adaptive $k-$mesh scheme: if at any given $k$ point one of the band gradients is zero, then that $k$ point is diff --git a/docs/docs/user_guide/postw90/geninterp.md b/docs/docs/user_guide/postw90/geninterp.md index 99bdfc567..3c4f67085 100644 --- a/docs/docs/user_guide/postw90/geninterp.md +++ b/docs/docs/user_guide/postw90/geninterp.md @@ -41,7 +41,9 @@ The third line must contain the number $n$ of following $k$ points. The following $n$ lines must contain the list of $k$ points in the format - kpointidx k1 k2 k3 +```text +kpointidx k1 k2 k3 +``` where `kpointidx` is an integer identifying the given $k$ point, and `k1`, `k2` and `k3` are the three coordinates of the $k$ points in the @@ -78,13 +80,18 @@ significant bottleneck). To join the files, on can simply use the following command: - cat seedname_geninterp_*.dat > seedname_geninterp.dat +```bash title="Terminal" +cat seedname_geninterp_*.dat > seedname_geninterp.dat +``` or, if one wants to remove the comment lines: - rm seedname_geninterp.dat - for i in seedname_geninterp_*.dat ; do grep -v \# "$i" >> \ - seedname_geninterp.dat ; done +```bash title="Terminal" +rm seedname_geninterp.dat +for i in seedname_geninterp_*.dat ; do + grep -v \# "$i" >> seedname_geninterp.dat ; +done +``` The first few lines of each files are comments (starting with #), containing a datestamp, the comment line as it is read from the input diff --git a/docs/docs/user_guide/postw90/postw90params.md b/docs/docs/user_guide/postw90/postw90params.md index 80e7ee032..8b9f663d2 100644 --- a/docs/docs/user_guide/postw90/postw90params.md +++ b/docs/docs/user_guide/postw90/postw90params.md @@ -854,7 +854,6 @@ The valid options for this parameter are: The default value is `fermi_lines`. !!! note - When `kslice_fermi_lines_colour = none` the `gnuplot` scripts draw the $k$-slices with a square shape, even when `kslice_b1` and `kslice_b2` below are not at right angles, or do not have equal lengths. diff --git a/docs/docs/user_guide/wannier90/parameters.md b/docs/docs/user_guide/wannier90/parameters.md index c3fbc1a5a..f217d7e88 100644 --- a/docs/docs/user_guide/wannier90/parameters.md +++ b/docs/docs/user_guide/wannier90/parameters.md @@ -122,6 +122,9 @@ translate_home_cell only relevant if `write_xyz` is `.true.` | dis_win_max | P | Top of the outer energy window | | dis_froz_min | P | Bottom of the inner (frozen) energy window | | dis_froz_max | P | Top of the inner (frozen) energy window | +| dis_froz_proj | L | To activate projectability disentanglement | +| dis_proj_min | P | Lower threshold for projectability disentanglement | +| dis_proj_max | P | Upper threshold for projectability disentanglement | | dis_num_iter | I | Number of iterations for the minimisation of $\Omega_{\mathrm{I}}$ | | dis_mix_ratio | R | Mixing ratio during the minimisation of $\Omega_{\mathrm{I}}$ | | dis_conv_tol | R | The convergence tolerance for finding $\Omega_{\mathrm{I}}$ | diff --git a/docs/docs/user_guide/wannier90/postproc.md b/docs/docs/user_guide/wannier90/postproc.md index e4e409228..6102bff93 100644 --- a/docs/docs/user_guide/wannier90/postproc.md +++ b/docs/docs/user_guide/wannier90/postproc.md @@ -430,9 +430,9 @@ interface between `wannier90` and `pwscf`, a plane-wave DFT code that comes as part of the Quantum ESPRESSO package (see ). You will need to download and compile `pwscf` (i.e., the `pw.x` code) and the -post-processing interface `pw2wannier90.x`. Please refer to the -documentation that comes with the Quantum ESPRESSO distribution for -instructions. +post-processing interface `pw2wannier90.x`. Please refer to + +for the documentation that comes with the Quantum ESPRESSO distribution. 1. Run 'scf'/'nscf' calculation(s) with `pw` @@ -458,7 +458,10 @@ in the `wannier90` Tutorial. ### `seedname.pw2wan` -A number of keywords may be specified in the `pw2wannier90` input file: +For the most up-to-date documentation, see +; +for historical reference, we show here a number of keywords may be +specified in the `pw2wannier90` input file: - `outdir` -- Location to write output files. Default is `` `./' `` diff --git a/docs/mkdocs.yml b/docs/mkdocs.yml index cdf5848d0..a0b6ef029 100644 --- a/docs/mkdocs.yml +++ b/docs/mkdocs.yml @@ -70,6 +70,8 @@ nav: - "31: Platinum — Selected columns of density matrix algorithm for spinor wavefunctions": "tutorials/tutorial_31.md" - "32: Tungsten — SCDM parameters from projectability": "tutorials/tutorial_32.md" - "33: Monolayer BC₂N — k·p expansion coefficients": "tutorials/tutorial_33.md" + - "34: Graphene — Projectability-disentangled Wannier functions": "tutorials/tutorial_34.md" + - "35: Silicon — Projectability-disentangled Wannier functions with custom projectors": "tutorials/tutorial_35.md" theme: name: material @@ -170,6 +172,8 @@ markdown_extensions: - pymdownx.mark - pymdownx.smartsymbols - pymdownx.snippets: + base_path: + - !relative $config_dir/.. # the directory of repo root auto_append: - includes/mkdocs.md - pymdownx.superfences: diff --git a/docs/requirements.txt b/docs/requirements.txt index 843f4cb6a..71a53c925 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,7 +1,7 @@ -mkdocs==1.5.3 -mkdocs-material==9.5.9 +mkdocs==1.6.0 +mkdocs-material==9.5.27 mkdocs-material-extensions==1.3.1 -mkdocs-git-revision-date-localized-plugin==1.2.4 -mkdocs-git-committers-plugin-2==2.2.3 -mkdocs-bibtex==2.12.0 -mkdocs-glightbox==0.3.7 +mkdocs-git-revision-date-localized-plugin==1.2.6 +mkdocs-git-committers-plugin-2==2.3.0 +mkdocs-bibtex==2.16.0 +mkdocs-glightbox==0.4.0 diff --git a/src/disentangle.F90 b/src/disentangle.F90 index 821edb89b..4ec455c02 100644 --- a/src/disentangle.F90 +++ b/src/disentangle.F90 @@ -136,16 +136,24 @@ subroutine dis_main(dis_control, dis_spheres, dis_manifold, kmesh_info, kpt_latt eigval_opt(1:num_bands, 1:num_kpts) = eigval(1:num_bands, 1:num_kpts) ! Set up energy windows - call dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_lattice, indxfroz, & - indxnfroz, ndimfroz, print_output%iprint, num_bands, num_kpts, & - num_wann, print_output%timing_level, lfrozen, linner, on_root, & - stdout, timer, error, comm) - if (allocated(error)) return + if (dis_manifold%frozen_proj) then + call dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_local, kpt_latt, & + recip_lattice, indxfroz, indxnfroz, ndimfroz, dis_manifold%nfirstwin, & + print_output%iprint, kmesh_info%nnlist, kmesh_info%nntot, num_bands, & + num_kpts, num_wann, print_output%timing_level, lfrozen, linner, & + on_root, stdout, dist_k, global_k, my_node_id, timer, error, comm) + if (allocated(error)) return + else + call dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_lattice, indxfroz, & + indxnfroz, ndimfroz, print_output%iprint, num_bands, num_kpts, num_wann, & + print_output%timing_level, lfrozen, linner, on_root, stdout, timer, error, comm) + if (allocated(error)) return + endif ! Construct the unitarized projection - call dis_project(a_matrix, u_matrix_opt, dis_manifold%ndimwin, dis_manifold%nfirstwin, num_bands, num_kpts, & - num_wann, print_output%timing_level, on_root, print_output%iprint, timer, & - error, stdout, comm) + call dis_project(a_matrix, u_matrix_opt, dis_manifold%ndimwin, dis_manifold%nfirstwin, & + num_bands, num_kpts, num_wann, print_output%timing_level, on_root, & + print_output%iprint, timer, error, stdout, comm) if (allocated(error)) return ! If there is an inner window, need to modify projection procedure @@ -170,18 +178,22 @@ subroutine dis_main(dis_control, dis_spheres, dis_manifold, kmesh_info, kpt_latt print_output%timing_level, on_root, timer, error, stdout, comm) if (allocated(error)) return - ! Slim down the original Mmn(k,b) - call internal_slim_m(m_matrix_orig_local, dis_manifold%ndimwin, dis_manifold%nfirstwin, kmesh_info%nnlist, & - kmesh_info%nntot, num_bands, print_output%timing_level, timer, dist_k, & - global_k, error, comm) - if (allocated(error)) return + ! For frozen_proj, these are done inside dis_windows_proj() + if (.not. dis_manifold%frozen_proj) then + ! Slim down the original Mmn(k,b) - dis_manifold%lwindow = .false. - do nkp = 1, num_kpts - do j = dis_manifold%nfirstwin(nkp), dis_manifold%nfirstwin(nkp) + dis_manifold%ndimwin(nkp) - 1 - dis_manifold%lwindow(j, nkp) = .true. + call internal_slim_m(m_matrix_orig_local, dis_manifold%ndimwin, dis_manifold%nfirstwin, & + kmesh_info%nnlist, kmesh_info%nntot, num_bands, print_output%timing_level, & + timer, dist_k, global_k, error, comm) + if (allocated(error)) return + + dis_manifold%lwindow = .false. + do nkp = 1, num_kpts + do j = dis_manifold%nfirstwin(nkp), dis_manifold%nfirstwin(nkp) + dis_manifold%ndimwin(nkp) - 1 + dis_manifold%lwindow(j, nkp) = .true. + end do end do - end do + endif if (lsitesymmetry) then call sitesym_symmetrize_u_matrix(sitesym, u_matrix_opt, num_bands, num_bands, num_kpts, & @@ -1170,6 +1182,398 @@ subroutine dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_la !================================================! end subroutine dis_windows + subroutine dis_windows_proj(dis_manifold, eigval_opt, a_matrix, m_matrix_orig_local, & + kpt_latt, recip_lattice, indxfroz, indxnfroz, ndimfroz, nfirstwin, iprint, nnlist, & + nntot, num_bands, num_kpts, num_wann, timing_level, lfrozen, & + linner, on_root, stdout, dist_k, global_k, my_node_id, timer, error, comm) + !==================================================================! + ! ! + !! This subroutine selects the states for disentanglement and frozen + !! based on projectability. States with projectability < dis_proj_min + !! are discarded, states with projectability >= dis_proj_min are + !! included in the disentanglement, states with projectability + !! >= dis_proj_max are frozen. + ! ! + !==================================================================! + + ! OUTPUT: + ! ndimwin(nkp) number of bands inside outer window at nkp-th k point + ! ndimfroz(nkp) number of frozen bands at nkp-th k point + ! lfrozen(i,nkp) true if the i-th band inside outer window is frozen + ! linner true if there is an inner window + ! indxfroz(i,nkp) outer-window band index for the i-th frozen state + ! (equals 1 if it is the bottom of outer window. + ! The indexes are reordered after excluding + ! low-projectability states.) + ! indxnfroz(i,nkp) outer-window band index for the i-th non-frozen s + ! (equals 1 if it is the bottom of outer window. + ! The indexes are reordered after excluding + ! low-projectability states.) + ! nfirstwin(nkp) index of lowest band inside outer window at nkp-th + ! MODIFIED: + ! eigval_opt(nb,nkp) At input it contains a large set of eigenvalues. At + ! it is slimmed down to contain only those inside the + ! energy window, stored in nb=1,...,ndimwin(nkp) + use w90_comms, only: w90_comm_type + use w90_constants, only: dp, cmplx_0, cmplx_1 + use w90_error + use w90_io, only: io_stopwatch_start, io_stopwatch_stop + use w90_types, only: dis_manifold_type, timer_list_type + use w90_wannier90_types, only: dis_control_type + + implicit none + + ! arguments + type(dis_manifold_type), intent(inout) :: dis_manifold ! ndimwin alone is modified + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + type(w90_comm_type), intent(in) :: comm + + integer, intent(in) :: dist_k(:), global_k(:) + !! assignment of k-points to MPI processes and global/local k index map + integer, intent(in) :: iprint, timing_level + integer, intent(in) :: stdout + integer, intent(in) :: nntot, nnlist(:, :) ! (num_kpts, nntot) + integer, intent(in) :: num_bands, num_kpts, num_wann + integer, intent(in) :: my_node_id + integer, intent(inout) :: ndimfroz(:) + integer, intent(inout) :: indxfroz(:, :) + integer, intent(inout) :: indxnfroz(:, :) + integer, intent(inout) :: nfirstwin(:) + + complex(kind=dp), intent(inout) :: a_matrix(:, :, :) + complex(kind=dp), intent(inout) :: m_matrix_orig_local(:, :, :, :) + real(kind=dp), intent(in) :: kpt_latt(3, num_kpts), recip_lattice(3, 3) + real(kind=dp), intent(inout) :: eigval_opt(:, :) + + logical, intent(in) :: on_root + logical, intent(inout) :: linner + logical, intent(inout) :: lfrozen(:, :) + + ! local variables + integer :: indxkeep(num_bands, num_kpts) + ! indxkeep(i,nkp) original outer-window band index for the i-th state + ! included in disentanglement, i.e. frozen + non-frozen state. + ! This is used to allow excluding states in the middle of + ! orignal outter window, and to generate a new outter window. + ! (equals 1 if it is the bottom of outer window) + + integer :: nkp, nn, nkp2, nkp_global, ierr + integer :: i, j, k, l + real(kind=dp) :: projs(num_bands) + integer :: invindxkeep(num_bands) + + if (timing_level > 1 .and. on_root) call io_stopwatch_start('dis: windows_proj', timer) + + linner = .false. + + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + if (on_root) write (stdout, '(1x,a)') & + '| Energy Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| --------------- |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Outer: ', dis_manifold%win_min, ' to ', dis_manifold%win_max, & + ' (eV) |' + if (dis_manifold%frozen_states) then + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Inner: ', dis_manifold%froz_min, ' to ', dis_manifold%froz_max, & + ' (eV) |' + else + if (on_root) write (stdout, '(1x,a)') & + '| No frozen states were specified |' + endif + if (on_root) write (stdout, '(1x,a)') & + '|----------------------------------------------------------------------------|' + if (on_root) write (stdout, '(1x,a)') & + '| Projectability Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| ----------------------- |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Discarded: ', 0.0_dp, ' to ', dis_manifold%proj_min, & + ' |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Disentangled: ', dis_manifold%proj_min, ' to ', 1.0_dp, & + ' |' + if (dis_manifold%frozen_proj) then + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Frozen: ', dis_manifold%proj_max, ' to ', 1.0_dp, & + ' |' + else + if (on_root) write (stdout, '(1x,a)') & + '| No frozen states were specified |' + endif + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + + do nkp = 1, num_kpts + ! Generate the projectability array + projs = 0.0_dp + do i = 1, num_bands + do j = 1, num_wann + projs(i) = projs(i) + real(a_matrix(i, j, nkp), dp)**2 + aimag(a_matrix(i, j, nkp))**2 + enddo + if ((projs(i) < 0.0_dp) .or. (projs(i) > 1.0_dp)) then + if (on_root) write (stdout, *) ' Error at k-point: ', nkp, ' band: ', i + if (on_root) write (stdout, 411) (eigval_opt(j, nkp), j=1, num_bands) +411 format('Bands (eV): ', 10(F10.5, 1X)) + if (on_root) write (stdout, 412) (projs(j), j=1, num_bands) +412 format('Projectability: ', 10(F10.5, 1X)) + call set_error_fatal(error, 'dis_windows_proj: projectability < 0.0 or > 1.0', comm) + return + endif + enddo + + ! Check which eigenvalues fall within the inner/outer windows + ! + ! Inside this subroutine, I just use indxkeep which is more flexible that + ! allows me to exclude states in the middle of the outer window; outside + ! of this subroutine, since I have already slimmed down the a_matrix + ! and m_matrix, so nfirstwin = 1 is fine. + nfirstwin(nkp) = 1 + indxkeep(:, nkp) = 0 + indxfroz(:, nkp) = 0 + indxnfroz(:, nkp) = 0 + lfrozen(:, nkp) = .false. + dis_manifold%lwindow(:, nkp) = .false. + j = 0 ! counter for all keep states + k = 0 ! counter for frozen states + l = 0 ! counter for non-frozen states + do i = 1, num_bands + ! exclude states outside disentanglement energy window + if ((eigval_opt(i, nkp) < dis_manifold%win_min) .or. & + (eigval_opt(i, nkp) > dis_manifold%win_max)) cycle + ! freeze high-proj states + states inside frozen energy window, i.e. their union + if ((projs(i) >= dis_manifold%proj_max) .or. & + (dis_manifold%frozen_states .and. ((eigval_opt(i, nkp) >= dis_manifold%froz_min) & + .and. (eigval_opt(i, nkp) <= dis_manifold%froz_max)))) then + j = j + 1 + ! Inside outer window, relative to bottom of outer window, however the bottom is 1 + indxkeep(j, nkp) = i + k = k + 1 + indxfroz(k, nkp) = i + lfrozen(j, nkp) = .true. + ! Relative to the total num_bands + dis_manifold%lwindow(i, nkp) = .true. + else if ((projs(i) >= dis_manifold%proj_min) .and. (projs(i) < dis_manifold%proj_max)) then + j = j + 1 + indxkeep(j, nkp) = i + l = l + 1 + indxnfroz(l, nkp) = i + ! Relative to the total num_bands + dis_manifold%lwindow(i, nkp) = .true. + end if + enddo + dis_manifold%ndimwin(nkp) = j + ndimfroz(nkp) = k + + if (j /= k + l) then + if (on_root) write (stdout, *) ' ERROR AT K-POINT: ', nkp + if (on_root) write (stdout, '(3(a,i5))') ' ndimwin: ', dis_manifold%ndimwin(nkp), & + ' ndimfroz: ', ndimfroz(nkp), ' ndimnfroz: ', l + call set_error_fatal(error, 'dis_windows_proj: (ndimfroz + ndimnfroz) /= ndimwin at this k-point', comm) + return + endif + + if (dis_manifold%ndimwin(nkp) == 0) then + if (on_root) write (stdout, *) ' ERROR AT K-POINT: ', nkp + if (on_root) write (stdout, *) ' dis_proj_min: ', dis_manifold%proj_min + if (on_root) write (stdout, *) ' EIGENVALUE projectability: [', & + minval(projs), ', ', maxval(projs), ']' + call set_error_fatal(error, 'dis_windows_proj: The outer energy window contains no eigenvalues' & + //', consider decreasing dis_proj_min/increasing dis_win_max?', comm) + return + endif + + if (dis_manifold%ndimwin(nkp) < num_wann) then + if (on_root) write (stdout, '(1x,a17,i4,a8,i3,a9,i3)') 'ERROR AT K-POINT ', & + nkp, ' ndimwin=', dis_manifold%ndimwin(nkp), ' num_wann=', num_wann + if (on_root) write (stdout, '(a)') 'Bands (eV):' + if (on_root) write (stdout, 411) (eigval_opt(j, nkp), j=1, num_bands) + if (on_root) write (stdout, '(a)') 'Projectability:' + if (on_root) write (stdout, 412) (projs(j), j=1, num_bands) + call set_error_fatal(error, 'dis_windows_proj: Energy window contains fewer states than number of target WFs' & + //', consider decreasing dis_proj_min/increasing dis_win_max?', comm) + return + endif + + if (ndimfroz(nkp) > num_wann) then + if (on_root) write (stdout, 413) nkp, ndimfroz(nkp), num_wann +413 format(' ERROR AT K-POINT ', i4, ' THERE ARE ', i2, & + ' BANDS INSIDE THE INNER WINDOW AND ONLY', i2, & + ' TARGET BANDS') + if (on_root) write (stdout, 414) (eigval_opt(indxfroz(i, nkp), nkp), i=1, ndimfroz(nkp)) +414 format('BANDS: (eV)', 10(F10.5, 1X)) + call set_error_fatal(error, 'dis_windows_proj: More states in the frozen window than target WFs', comm) + return + endif + + if (ndimfroz(nkp) > 0) linner = .true. + ! DEBUG + ! write(*,'(a,i4,a,i2,a,i2)') 'k point ',nkp, + ! & ' lowest band in outer win is # ',imin, + ! & ' # frozen states is ',ndimfroz(nkp) + ! ENDDEBUG + + ! Slim down eigval vector at present k, i.e. remove low-projectability states + do i = 1, dis_manifold%ndimwin(nkp) + j = indxkeep(i, nkp) + if (j == i) cycle + eigval_opt(i, nkp) = eigval_opt(j, nkp) + end do + eigval_opt(dis_manifold%ndimwin(nkp) + 1:num_bands, nkp) = 0.0_dp + ! slim down a_matrix + if (dis_manifold%ndimwin(nkp) .ne. num_bands) then + do j = 1, num_wann + do i = 1, dis_manifold%ndimwin(nkp) + a_matrix(i, j, nkp) = a_matrix(indxkeep(i, nkp), j, nkp) + enddo + a_matrix(dis_manifold%ndimwin(nkp) + 1:num_bands, j, nkp) = cmplx_0 + enddo + endif + ! No need to slim u_matrix_opt, it is calculated from a_matrix in dis_project(). + ! Reorder the indexes. + ! Find the reverse mapping. + invindxkeep = 0 + do i = 1, dis_manifold%ndimwin(nkp) + invindxkeep(indxkeep(i, nkp)) = i + end do + ! Reorder the indexes, to remove low-projectability states (which are excluded + ! from disentanglement) that are in the middle of high-projectability states + ! (which are included in disentanglement). So now these indexes are for the + ! slimmed matrices, instead of the original num_bands-sized matrices. + do i = 1, ndimfroz(nkp) + j = indxfroz(i, nkp) + indxfroz(i, nkp) = invindxkeep(j) + end do + indxfroz((ndimfroz(nkp) + 1):num_bands, nkp) = 0 + do i = 1, dis_manifold%ndimwin(nkp) - ndimfroz(nkp) + j = indxnfroz(i, nkp) + indxnfroz(i, nkp) = invindxkeep(j) + end do + indxnfroz((dis_manifold%ndimwin(nkp) - ndimfroz(nkp) + 1):num_bands, nkp) = 0 + + enddo + ! [k-point loop (nkp)] + + ! slim down m_matrix since some states in the middle might be removed due to + ! low projectability. I remove them here so that I can use the local variable + ! indxkeep, then I will skip the internal_slim_m step which is for removing + ! states outside of energy outer window. + ! + ! slim down m_matrix_orig_local + ! this is done outside of previous do loop since we need indxkeep on nn kpoint nkp2 + do nkp = 1, count(dist_k(:) == my_node_id) + nkp_global = global_k(nkp) + + do nn = 1, nntot + nkp2 = nnlist(nkp_global, nn) + do j = 1, dis_manifold%ndimwin(nkp2) + do i = 1, dis_manifold%ndimwin(nkp_global) + m_matrix_orig_local(i, j, nn, nkp) = m_matrix_orig_local( & + indxkeep(i, nkp_global), indxkeep(j, nkp2), nn, nkp) + end do + end do + m_matrix_orig_local(dis_manifold%ndimwin(nkp_global) + 1:num_bands, & + dis_manifold%ndimwin(nkp2) + 1:num_bands, nn, nkp) = cmplx_0 + end do + end do + + if (iprint > 1) then + if (on_root) write (stdout, '(1x,a)') & + '| K-points with Frozen States |' + if (on_root) write (stdout, '(1x,a)') & + '| --------------------------- |' + i = 0 + do nkp = 1, num_kpts + if (ndimfroz(nkp) .gt. 0) then + i = i + 1 + if (i .eq. 1) then + if (on_root) write (stdout, '(1x,a,i6)', advance='no') '|', nkp + else if ((i .gt. 1) .and. (i .lt. 12)) then + if (on_root) write (stdout, '(i6)', advance='no') nkp + else if (i .eq. 12) then + if (on_root) write (stdout, '(i6,a)') nkp, ' |' + i = 0 + endif + endif + enddo + if (i .ne. 0) then + do j = 1, 12 - i + if (on_root) write (stdout, '(6x)', advance='no') + enddo + if (on_root) write (stdout, '(a)') ' |' + endif + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + endif + + if (on_root) write (stdout, '(3x,a,i4)') 'Number of target bands to extract: ', num_wann + if (iprint > 1) then + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + if (on_root) write (stdout, '(1x,a)') & + '| Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| ------- |' + if (on_root) write (stdout, '(1x,a)') & + '| K-point Ndimwin Ndimfroz Nfirstwin |' + if (on_root) write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + if (on_root) write (stdout, 415) nkp, dis_manifold%ndimwin(nkp), ndimfroz(nkp), nfirstwin(nkp) + enddo +415 format(1x, '|', 14x, i6, 7x, i6, 7x, i6, 6x, i6, 18x, '|') + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + endif + + if (iprint > 2) then + if (on_root) then + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a)') & + '| Kept bands at each K-point |' + write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + write (stdout, '(1x,"|")', advance="no") + do i = 1, dis_manifold%ndimwin(nkp) + write (stdout, '(1x,i0)', advance="no") indxkeep(i, nkp) + end do + write (stdout, '(1x,"|")') + end do + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + end if + endif + + if (iprint > 2) then + if (on_root) then + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a)') & + '| Frozen bands at each K-point |' + write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + write (stdout, '(1x,"|")', advance="no") + do i = 1, ndimfroz(nkp) + write (stdout, '(1x,i0)', advance="no") indxfroz(i, nkp) + end do + write (stdout, '(1x,"|")') + end do + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + end if + endif + + if (timing_level > 1) call io_stopwatch_stop('dis: windows_proj', timer) + + return + end subroutine dis_windows_proj + subroutine dis_project(a_matrix, u_matrix_opt, ndimwin, nfirstwin, num_bands, num_kpts, & num_wann, timing_level, on_root, iprint, timer, error, stdout, comm) !================================================! diff --git a/src/readwrite.F90 b/src/readwrite.F90 index b06881504..476ded573 100644 --- a/src/readwrite.F90 +++ b/src/readwrite.F90 @@ -681,6 +681,42 @@ subroutine w90_readwrite_read_dis_manifold(settings, eig_found, dis_manifold, er return endif endif + + ! ndimwin/lwindow are not read + + ! default not using projectability disentanglement, since it works the best + ! with AMN generated from pseudo-atomic projections. + ! However, here upon reading AMN we do not know where it comes from. + ! So we still use energy disentanglement by default. + dis_manifold%frozen_proj = .false. + call w90_readwrite_get_keyword(settings, 'dis_froz_proj', found, error, comm, & + l_value=dis_manifold%frozen_proj) + if (allocated(error)) return + + ! default values for proj_min and proj_max + dis_manifold%proj_min = 0.01_dp; dis_manifold%proj_max = 0.95_dp + call w90_readwrite_get_keyword(settings, 'dis_proj_min', found, error, comm, & + r_value=dis_manifold%proj_min) + if (allocated(error)) return + if (found) then + if ((dis_manifold%proj_min < 0.0_dp) .or. (dis_manifold%proj_min > 1.0_dp)) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_min < 0.0 or > 1.0', comm) + return + endif + endif + call w90_readwrite_get_keyword(settings, 'dis_proj_max', found2, error, comm, & + r_value=dis_manifold%proj_max) + if (allocated(error)) return + if (found2) then + if ((dis_manifold%proj_max < 0.0_dp) .or. (dis_manifold%proj_max > 1.0_dp)) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_max < 0.0 or > 1.0', comm) + return + endif + endif + if (dis_manifold%proj_max < dis_manifold%proj_min) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_max < dis_proj_min', comm) + return + endif end subroutine w90_readwrite_read_dis_manifold subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) @@ -901,7 +937,6 @@ subroutine w90_readwrite_clear_keywords(settings, comm) integer, allocatable :: lxa(:) ! keywords for wannier.x - call clear_block(settings, 'atoms_cart', error, comm) call clear_block(settings, 'atoms_frac', error, comm) call clear_block(settings, 'dis_spheres', error, comm) @@ -928,6 +963,9 @@ subroutine w90_readwrite_clear_keywords(settings, comm) call w90_readwrite_get_keyword(settings, 'dis_conv_window', found, error, comm) call w90_readwrite_get_keyword(settings, 'dis_froz_max', found, error, comm) call w90_readwrite_get_keyword(settings, 'dis_froz_min', found, error, comm) + call w90_readwrite_get_keyword(settings, 'dis_froz_proj', found, error, comm) + call w90_readwrite_get_keyword(settings, 'dis_proj_min', found, error, comm) + call w90_readwrite_get_keyword(settings, 'dis_proj_max', found, error, comm) call w90_readwrite_get_keyword(settings, 'dis_mix_ratio', found, error, comm) call w90_readwrite_get_keyword(settings, 'dis_num_iter', found, error, comm) call w90_readwrite_get_keyword(settings, 'dis_spheres_first_wann', found, error, comm) diff --git a/src/types.F90 b/src/types.F90 index de3a7f867..6c243dd88 100644 --- a/src/types.F90 +++ b/src/types.F90 @@ -189,6 +189,13 @@ module w90_types real(kind=dp) :: froz_max = huge(0.0_dp) !! upper bound of the disentanglement inner (frozen) window logical :: frozen_states = .false. + !! whether to use energy frozen window, i.e., froz_min/froz_max + real(kind=dp) :: proj_min + !! lower threshold of the projectability disentanglement, below are discarded + real(kind=dp) :: proj_max + !! upper threshold of the projectability disentanglement, equal and above are frozen + logical :: frozen_proj + !! whether to use projectability frozen window, i.e., proj_min/proj_max ! disentangle parameters ! Used by plot, hamiltonian, wannierise, postw90_common, get_oper - not read integer, allocatable :: ndimwin(:) diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 592459b34..20eb5a6e3 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -188,6 +188,12 @@ program = WANNIER90_CUBE inputs_args = ('gaas.win', '') output = gaas_00001.cube +# Graphene, PDWF +[testw90_graphene_pdwf] +program = WANNIER90_WOUT_OK +inputs_args = ('graphene.win', '') +output = graphene.wout + # Test of disentanglement in spheres in k-space [testpostw90_si_geninterp/] program = POSTW90_GENINTERPDAT_OK diff --git a/test-suite/tests/testw90_graphene_pdwf/benchmark.out.default.inp=graphene.win b/test-suite/tests/testw90_graphene_pdwf/benchmark.out.default.inp=graphene.win new file mode 100644 index 000000000..c89fc0fce --- /dev/null +++ b/test-suite/tests/testw90_graphene_pdwf/benchmark.out.default.inp=graphene.win @@ -0,0 +1,521 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | 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, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 10Jul2023 at 16:24:23 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in parallel on 8 CPUs + + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 2.460000 0.000000 0.000000 + a_2 -1.230000 2.130422 0.000000 + a_3 0.000000 0.000000 20.000000 + + Unit Cell Volume: 104.81679 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.554140 1.474634 -0.000000 + b_2 0.000000 2.949267 0.000000 + b_3 0.000000 -0.000000 0.314159 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | C 1 0.33333 0.66667 0.00000 | 0.00000 1.42028 0.00000 | + | C 2 0.66667 0.33333 0.00000 | 1.23000 0.71014 0.00000 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 3 x 3 x 1 Total points = 9 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 8 | + | Number of Objective Wannier Functions : 8 | + | Number of input Bloch states : 20 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 10 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : -1 | + | Iterations between writing output : 1 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 10 | + | Mixing ratio : 0.500 | + | Convergence tolerence : 1.000E-10 | + | Convergence window : 3 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 3 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: M 0.500 0.000 0.000 | + | From: M 0.500 0.000 0.000 To: K 0.333 0.333 0.000 | + | From: K 0.333 0.333 0.000 To: G 0.000 0.000 0.000 | + *----------------------------------------------------------------------------* + Time to read parameters 0.016 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.314159 2 | + | 2 0.628319 2 | + | 3 0.942478 2 | + | 4 0.983089 6 | + | 5 1.032066 12 | + | 6 1.166725 12 | + | 7 1.256637 2 | + | 8 1.361884 12 | + | 9 1.570796 2 | + | 10 1.595494 12 | + | 11 1.702760 6 | + | 12 1.731499 12 | + | 13 1.814987 12 | + | 14 1.853069 12 | + | 15 1.946190 12 | + | 16 1.966178 6 | + | 17 1.991118 12 | + | 18 2.064132 12 | + | 19 2.116254 12 | + | 20 2.180395 12 | + | 21 2.316634 12 | + | 22 2.333451 12 | + | 23 2.516596 12 | + | 24 2.601009 12 | + | 25 2.619913 24 | + | 26 2.675824 24 | + | 27 2.766498 24 | + | 28 2.888665 24 | + | 29 2.949267 6 | + | 30 2.965952 12 | + | 31 3.015454 12 | + | 32 3.038528 24 | + | 33 3.096198 12 | + | 34 3.205825 12 | + | 35 3.341493 12 | + | 36 3.405520 6 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells are used: 1, 4 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 2 | + | 4 6 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.000000 0.000000 0.314159 5.066059 | + | 2 0.000000 0.000000 -0.314159 5.066059 | + | 3 0.000000 0.983089 0.000000 0.344900 | + | 4 0.851380 0.491545 0.000000 0.344900 | + | 5 0.000000 -0.983089 0.000000 0.344900 | + | 6 0.851380 -0.491545 0.000000 0.344900 | + | 7 -0.851380 -0.491545 0.000000 0.344900 | + | 8 -0.851380 0.491545 0.000000 0.344900 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.000000 0.000000 0.314159 | + | 2 0.000000 0.983089 0.000000 | + | 3 0.851380 0.491545 0.000000 | + | 4 0.851380 -0.491545 0.000000 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.016 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 0.63 Mb | + | Wannierise: 0.23 Mb | + | plot_wannier: 0.23 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from graphene.mmn : Created on 10Jul2023 at 15:34:59 + + Reading projections from graphene.amn : Created on 10Jul2023 at 15:34:59 + + Time to read overlaps 0.028 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -21.91167 to 15.67273 (eV) | + | No frozen states were specified | + |----------------------------------------------------------------------------| + | Projectability Windows | + | ----------------------- | + | Discarded: 0.00000 to 0.01000 | + | Disentangled: 0.01000 to 1.00000 | + | Frozen: 0.85000 to 1.00000 | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 8 + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + Using an inner window (linner = T) + In dis_proj_froz... done + + Extraction of optimally-connected subspace + ------------------------------------------ + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 9.08771181 8.61701617 5.462E-02 0.00 <-- DIS + 2 8.72831044 8.03144412 8.677E-02 0.00 <-- DIS + 3 8.37496023 7.98528603 4.880E-02 0.00 <-- DIS + 4 8.18107127 7.97275505 2.613E-02 0.00 <-- DIS + 5 8.07808973 7.96738590 1.389E-02 0.00 <-- DIS + 6 8.02372327 7.96477488 7.401E-03 0.00 <-- DIS + 7 7.99500852 7.96343520 3.965E-03 0.00 <-- DIS + 8 7.97978714 7.96271768 2.144E-03 0.00 <-- DIS + 9 7.97166663 7.96231889 1.174E-03 0.00 <-- DIS + 10 7.96729451 7.96209008 6.537E-04 0.00 <-- DIS + + <<< Warning: Maximum number of disentanglement iterations reached >>> + <<< Disentanglement convergence criteria not satisfied >>> + + Final Omega_I 7.96209008 (Ang^2) + + +----------------------------------------------------------------------------+ + + Time to disentangle bands 0.003 (sec) + + Writing checkpoint file graphene.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.000017, 1.420341, -0.000000 ) 1.65247319 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95093379 + WF centre and spread 3 ( -0.001044, 1.492448, 0.000000 ) 3.00437256 + WF centre and spread 4 ( -0.000485, 1.343645, -0.000000 ) 2.61115963 + WF centre and spread 5 ( 1.230193, 0.710313, -0.000000 ) 1.68262927 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95093379 + WF centre and spread 7 ( 1.232369, 0.643714, -0.000000 ) 2.74366322 + WF centre and spread 8 ( 1.231410, 0.796769, -0.000000 ) 2.87978093 + Sum of centres and spreads ( 4.922461, 8.537652, 0.000000 ) 16.47594638 + + 0 0.165E+02 0.0000000000 16.4759467076 0.00 <-- CONV + O_D= 0.0616041 O_OD= 8.4522525 O_TOT= 16.4759467 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.000025, 1.420430, -0.000000 ) 1.64612431 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95083142 + WF centre and spread 3 ( -0.001072, 1.493186, 0.000000 ) 3.03560862 + WF centre and spread 4 ( -0.000454, 1.343611, -0.000000 ) 2.57999363 + WF centre and spread 5 ( 1.230200, 0.710223, -0.000000 ) 1.67145773 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95083142 + WF centre and spread 7 ( 1.232457, 0.643555, -0.000000 ) 2.73011187 + WF centre and spread 8 ( 1.231398, 0.798562, -0.000000 ) 2.88780587 + Sum of centres and spreads ( 4.922555, 8.539989, 0.000000 ) 16.45276486 + + 1 -0.232E-01 0.7429938384 16.4527651882 0.00 <-- CONV + O_D= 0.0598603 O_OD= 8.4308148 O_TOT= 16.4527652 <-- SPRD + Delta: O_D= -0.1743792E-02 O_OD= -0.2143773E-01 O_TOT= -0.2318152E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 2 + WF centre and spread 1 ( 0.000043, 1.420616, -0.000000 ) 1.63313981 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95063991 + WF centre and spread 3 ( -0.001133, 1.494766, 0.000000 ) 3.10293462 + WF centre and spread 4 ( -0.000394, 1.343546, -0.000000 ) 2.50984961 + WF centre and spread 5 ( 1.230213, 0.710031, -0.000000 ) 1.64962194 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95063991 + WF centre and spread 7 ( 1.232634, 0.643246, -0.000000 ) 2.69785923 + WF centre and spread 8 ( 1.231376, 0.802455, -0.000000 ) 2.90369804 + Sum of centres and spreads ( 4.922739, 8.545083, 0.000000 ) 16.39838307 + + 2 -0.544E-01 0.7826280524 16.3983833985 0.00 <-- CONV + O_D= 0.0566450 O_OD= 8.3796484 O_TOT= 16.3983834 <-- SPRD + Delta: O_D= -0.3215356E-02 O_OD= -0.5116643E-01 O_TOT= -0.5438179E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 3 + WF centre and spread 1 ( 0.000071, 1.420939, -0.000000 ) 1.61141745 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95037240 + WF centre and spread 3 ( -0.001246, 1.497636, 0.000000 ) 3.22124993 + WF centre and spread 4 ( -0.000303, 1.343415, -0.000000 ) 2.37431335 + WF centre and spread 5 ( 1.230228, 0.709686, -0.000000 ) 1.61634287 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95037240 + WF centre and spread 7 ( 1.232921, 0.642762, -0.000000 ) 2.62929379 + WF centre and spread 8 ( 1.231343, 0.809644, -0.000000 ) 2.92705783 + Sum of centres and spreads ( 4.923015, 8.554505, 0.000000 ) 16.28042001 + + 3 -0.118E+00 0.8901750729 16.2804203370 0.00 <-- CONV + O_D= 0.0523278 O_OD= 8.2660024 O_TOT= 16.2804203 <-- SPRD + Delta: O_D= -0.4317118E-02 O_OD= -0.1136459E+00 O_TOT= -0.1179631E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 4 + WF centre and spread 1 ( 0.000109, 1.421520, -0.000000 ) 1.57372570 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95006997 + WF centre and spread 3 ( -0.001487, 1.503414, 0.000000 ) 3.41258472 + WF centre and spread 4 ( -0.000171, 1.342895, -0.000000 ) 2.09554781 + WF centre and spread 5 ( 1.230225, 0.709045, -0.000000 ) 1.57048701 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95006997 + WF centre and spread 7 ( 1.233393, 0.641901, -0.000000 ) 2.46386913 + WF centre and spread 8 ( 1.231302, 0.824076, -0.000000 ) 2.94980535 + Sum of centres and spreads ( 4.923371, 8.573275, 0.000000 ) 15.96615966 + + 4 -0.314E+00 1.1432030917 15.9661599860 0.00 <-- CONV + O_D= 0.0482297 O_OD= 7.9558402 O_TOT= 15.9661600 <-- SPRD + Delta: O_D= -0.4098106E-02 O_OD= -0.3101622E+00 O_TOT= -0.3142604E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 5 + WF centre and spread 1 ( 0.000111, 1.421586, -0.000000 ) 1.56955659 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95005069 + WF centre and spread 3 ( -0.001518, 1.504135, 0.000000 ) 3.43140274 + WF centre and spread 4 ( -0.000158, 1.342809, -0.000000 ) 2.06127084 + WF centre and spread 5 ( 1.230221, 0.708971, -0.000000 ) 1.56659398 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95005069 + WF centre and spread 7 ( 1.233442, 0.641801, -0.000000 ) 2.44037888 + WF centre and spread 8 ( 1.231299, 0.825859, -0.000000 ) 2.94975150 + Sum of centres and spreads ( 4.923398, 8.575583, 0.000000 ) 15.91905592 + + 5 -0.471E-01 1.7395547247 15.9190562438 0.00 <-- CONV + O_D= 0.0480816 O_OD= 7.9088846 O_TOT= 15.9190562 <-- SPRD + Delta: O_D= -0.1481703E-03 O_OD= -0.4695557E-01 O_TOT= -0.4710374E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 6 + WF centre and spread 1 ( 0.000115, 1.421678, -0.000000 ) 1.56360793 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002898 + WF centre and spread 3 ( -0.001560, 1.505209, 0.000000 ) 3.45814257 + WF centre and spread 4 ( -0.000142, 1.342690, -0.000000 ) 2.00953054 + WF centre and spread 5 ( 1.230215, 0.708861, -0.000000 ) 1.56148210 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002898 + WF centre and spread 7 ( 1.233506, 0.641661, -0.000000 ) 2.40227519 + WF centre and spread 8 ( 1.231296, 0.828530, -0.000000 ) 2.94736299 + Sum of centres and spreads ( 4.923430, 8.579051, 0.000000 ) 15.84245929 + + 6 -0.766E-01 1.8177591169 15.8424596169 0.00 <-- CONV + O_D= 0.0479930 O_OD= 7.8323765 O_TOT= 15.8424596 <-- SPRD + Delta: O_D= -0.8856092E-04 O_OD= -0.7650807E-01 O_TOT= -0.7659663E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 7 + WF centre and spread 1 ( 0.000115, 1.421678, -0.000000 ) 1.56357426 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002895 + WF centre and spread 3 ( -0.001560, 1.505216, 0.000000 ) 3.45855403 + WF centre and spread 4 ( -0.000142, 1.342692, -0.000000 ) 2.00891664 + WF centre and spread 5 ( 1.230214, 0.708860, -0.000000 ) 1.56144855 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002895 + WF centre and spread 7 ( 1.233505, 0.641662, -0.000000 ) 2.40158472 + WF centre and spread 8 ( 1.231296, 0.828556, -0.000000 ) 2.94711445 + Sum of centres and spreads ( 4.923429, 8.579086, 0.000000 ) 15.84125055 + + 7 -0.121E-02 1.9410067280 15.8412508791 0.00 <-- CONV + O_D= 0.0479938 O_OD= 7.8311670 O_TOT= 15.8412509 <-- SPRD + Delta: O_D= 0.7922266E-06 O_OD= -0.1209530E-02 O_TOT= -0.1208738E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 8 + WF centre and spread 1 ( 0.000115, 1.421680, -0.000000 ) 1.56343861 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002886 + WF centre and spread 3 ( -0.001559, 1.505248, 0.000000 ) 3.46020177 + WF centre and spread 4 ( -0.000142, 1.342702, -0.000000 ) 2.00644301 + WF centre and spread 5 ( 1.230214, 0.708855, -0.000000 ) 1.56131339 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002886 + WF centre and spread 7 ( 1.233504, 0.641664, -0.000000 ) 2.39879937 + WF centre and spread 8 ( 1.231297, 0.828659, -0.000000 ) 2.94610886 + Sum of centres and spreads ( 4.923429, 8.579229, 0.000000 ) 15.83636273 + + 8 -0.489E-02 1.9432689339 15.8363630594 0.00 <-- CONV + O_D= 0.0479970 O_OD= 7.8262760 O_TOT= 15.8363631 <-- SPRD + Delta: O_D= 0.3202906E-05 O_OD= -0.4891023E-02 O_TOT= -0.4887820E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 9 + WF centre and spread 1 ( 0.000116, 1.421683, -0.000000 ) 1.56312626 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002864 + WF centre and spread 3 ( -0.001558, 1.505320, 0.000000 ) 3.46393528 + WF centre and spread 4 ( -0.000142, 1.342724, -0.000000 ) 2.00074589 + WF centre and spread 5 ( 1.230213, 0.708845, -0.000000 ) 1.56100222 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002864 + WF centre and spread 7 ( 1.233501, 0.641668, -0.000000 ) 2.39236393 + WF centre and spread 8 ( 1.231298, 0.828896, -0.000000 ) 2.94376639 + Sum of centres and spreads ( 4.923428, 8.579558, 0.000000 ) 15.82499724 + + 9 -0.114E-01 1.9523871148 15.8249975635 0.00 <-- CONV + O_D= 0.0480044 O_OD= 7.8149030 O_TOT= 15.8249976 <-- SPRD + Delta: O_D= 0.7441525E-05 O_OD= -0.1137294E-01 O_TOT= -0.1136550E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( 0.000117, 1.421688, -0.000000 ) 1.56254284 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002823 + WF centre and spread 3 ( -0.001555, 1.505457, 0.000000 ) 3.47068055 + WF centre and spread 4 ( -0.000143, 1.342765, -0.000000 ) 1.99009911 + WF centre and spread 5 ( 1.230211, 0.708826, -0.000000 ) 1.56042110 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002823 + WF centre and spread 7 ( 1.233495, 0.641676, -0.000000 ) 2.38026068 + WF centre and spread 8 ( 1.231300, 0.829338, -0.000000 ) 2.93928886 + Sum of centres and spreads ( 4.923426, 8.580174, -0.000000 ) 15.80334958 + + 10 -0.216E-01 1.9734086133 15.8033499103 0.00 <-- CONV + O_D= 0.0480186 O_OD= 7.7932412 O_TOT= 15.8033499 <-- SPRD + Delta: O_D= 0.1414929E-04 O_OD= -0.2166180E-01 O_TOT= -0.2164765E-01 <-- DLTA + ------------------------------------------------------------------------------ + Final State + WF centre and spread 1 ( 0.000117, 1.421688, -0.000000 ) 1.56254284 + WF centre and spread 2 ( 0.000000, 1.420282, 0.000000 ) 0.95002823 + WF centre and spread 3 ( -0.001555, 1.505457, 0.000000 ) 3.47068055 + WF centre and spread 4 ( -0.000143, 1.342765, -0.000000 ) 1.99009911 + WF centre and spread 5 ( 1.230211, 0.708826, -0.000000 ) 1.56042110 + WF centre and spread 6 ( 1.230000, 0.710141, 0.000000 ) 0.95002823 + WF centre and spread 7 ( 1.233495, 0.641676, -0.000000 ) 2.38026068 + WF centre and spread 8 ( 1.231300, 0.829338, -0.000000 ) 2.93928886 + Sum of centres and spreads ( 4.923426, 8.580174, -0.000000 ) 15.80334958 + + Spreads (Ang^2) Omega I = 7.962090079 + ================ Omega D = 0.048018588 + Omega OD = 7.793241243 + Final Spread (Ang^2) Omega Total = 15.803349910 + ------------------------------------------------------------------------------ + Time for wannierise 0.003 (sec) + + Writing checkpoint file graphene.chk... done + + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.016 (sec) + + Time for plotting 0.025 (sec) + Total Execution Time 0.092 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.016| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.028| + |dis: main : 1 0.003| + |wann: main : 1 0.003| + |plot: main : 1 0.025| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_graphene_pdwf/graphene.amn b/test-suite/tests/testw90_graphene_pdwf/graphene.amn new file mode 100644 index 000000000..77eba42e3 --- /dev/null +++ b/test-suite/tests/testw90_graphene_pdwf/graphene.amn @@ -0,0 +1,1442 @@ + Created on 10Jul2023 at 15:34:59 + 20 9 8 + 1 1 1 0.701210671324 -0.000008316353 + 2 1 1 0.000000000182 0.000000000753 + 3 1 1 0.000000000411 0.000000000464 + 4 1 1 -0.000000000178 0.000000000776 + 5 1 1 0.040461513740 -0.028235791253 + 6 1 1 0.000000000306 0.000000000278 + 7 1 1 0.007860876095 -0.028395332848 + 8 1 1 0.000000000223 -0.000000000004 + 9 1 1 0.004221079109 -0.034009977128 + 10 1 1 -0.000000000016 -0.000000000524 + 11 1 1 0.021752691054 0.024104321244 + 12 1 1 -0.000000001102 0.000000000998 + 13 1 1 0.000000000845 0.000000000574 + 14 1 1 0.000000000064 -0.000000000046 + 15 1 1 0.013201759913 0.025168164730 + 16 1 1 0.000000000177 -0.000000000254 + 17 1 1 0.173119916541 0.676872827938 + 18 1 1 -0.000000000019 -0.000000000317 + 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0.164751012383 + 0.000005308462 0.000004142335 + 0.102889347213 0.003523825386 + -0.051836032271 0.026084555857 + 0.000002616760 0.000003476584 + 0.000006864433 -0.000001509401 + -0.007828245648 0.001675892868 diff --git a/test-suite/tests/testw90_graphene_pdwf/graphene.win b/test-suite/tests/testw90_graphene_pdwf/graphene.win new file mode 100644 index 000000000..6edf9b7f2 --- /dev/null +++ b/test-suite/tests/testw90_graphene_pdwf/graphene.win @@ -0,0 +1,57 @@ +num_wann = 8 +num_bands = 20 + +! use pseudo-atomic orbital projection +auto_projections = .true. + +! enable projectability disentanglement +dis_froz_proj = .true. +dis_proj_max = 0.85 +dis_proj_min = 0.01 + +! you can also enable energy window disentanglement, which +! will also freeze states inside inner window, so that those +! states are always reproduced. +fermi_energy = -2.3043 +! dis_froz_max = 0.5 + +! cannot run too many steps: the numerics will differ by > 1e-6 +! between serial and parallel executions +num_iter = 10 +dis_num_iter = 10 + +mp_grid = 3 3 1 + +! restart = plot +bands_plot = .true. + +begin unit_cell_cart +ang + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 +end unit_cell_cart + +begin atoms_cart +ang +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +end atoms_cart + +begin kpoint_path +G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 +M 0.5000000000 0.0000000000 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 +K 0.3333333333 0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 +end kpoint_path + +begin kpoints + 0.00000000 0.00000000 0.00000000 1.111111e-01 + 0.00000000 0.33333333 0.00000000 1.111111e-01 + 0.00000000 0.66666667 0.00000000 1.111111e-01 + 0.33333333 0.00000000 0.00000000 1.111111e-01 + 0.33333333 0.33333333 0.00000000 1.111111e-01 + 0.33333333 0.66666667 0.00000000 1.111111e-01 + 0.66666667 0.00000000 0.00000000 1.111111e-01 + 0.66666667 0.33333333 0.00000000 1.111111e-01 + 0.66666667 0.66666667 0.00000000 1.111111e-01 +end kpoints diff --git a/tutorials/README.md b/tutorials/README.md index 3ee416ebc..3a36bd123 100644 --- a/tutorials/README.md +++ b/tutorials/README.md @@ -59,7 +59,7 @@ tutorial23: Silicon - G0W0 bands structure interpolation tutorial24: Tellurium - gyrotropic effects -tutorial25: Gallium Arsenide - Nonlinear shift current +tutorial25: Gallium Arsenide - Nonlinear shift current tutorial26: Gallium Arsenide - Selective localization and constrained centres @@ -76,3 +76,7 @@ tutorial31: Platinum - Selected columns of density matrix algorithm for spinor w tutorial32: Tungsten - SCDM parameters from projectability tutorial33: BC2N - Expansion coefficients for kdotp bands + +tutorial34: Graphene - Projectability-disentangled Wannier functions + +tutorial35: Silicon - Projectability-disentangled Wannier functions with custom projection functions diff --git a/tutorials/tutorial34/.gitignore b/tutorials/tutorial34/.gitignore new file mode 100644 index 000000000..9e54bdbaf --- /dev/null +++ b/tutorials/tutorial34/.gitignore @@ -0,0 +1,39 @@ +bands.out +bandsx.out +graphene.bands.dat +graphene.bands.dat.gnu +graphene.bands.dat.proj +graphene.bands.dat.proj.projwfc_up +graphene.bands.dat.rap +graphene.pdos_atm\#1\(C\)_wfc\#1\(s\) +graphene.pdos_atm\#1\(C\)_wfc\#2\(p\) +graphene.pdos_atm\#2\(C\)_wfc\#1\(s\) +graphene.pdos_atm\#2\(C\)_wfc\#2\(p\) +graphene.pdos_tot +graphene.plotband.gnu +graphene.plotband.pdf +graphene.plotband.ps +graphene.projbands.gnu +graphene.projbands.gnu_projected.pdf +graphene.projbands.gnu_projected.ps +out/ +plotband.out +projwfc.out +scf.out +CRASH +graphene.plotband.gnu.dat +graphene.werr +graphene.wout +nscf.out +pw2wan.out +graphene.amn +graphene.eig +graphene.mmn +graphene.node_00000.werr +*.pdf +graphene.chk +graphene.nnkp +graphene_band.dat +graphene_band.gnu +graphene_band.kpt +graphene_band.labelinfo.dat diff --git a/tutorials/tutorial34/graphene.bands b/tutorials/tutorial34/graphene.bands new file mode 100644 index 000000000..e58b9b518 --- /dev/null +++ b/tutorials/tutorial34/graphene.bands @@ -0,0 +1,315 @@ +&CONTROL + calculation = 'bands' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'graphene' + pseudo_dir = '../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nbnd = 60 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. +! diagonalization = 'cg' + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +CELL_PARAMETERS angstrom 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0.000000 1.0 + 0.014493 0.014493 0.000000 1.0 + 0.011594 0.011594 0.000000 1.0 + 0.008696 0.008696 0.000000 1.0 + 0.005797 0.005797 0.000000 1.0 + 0.002899 0.002899 0.000000 1.0 + 0.000000 0.000000 0.000000 1.0 diff --git a/tutorials/tutorial34/graphene.bandsx b/tutorials/tutorial34/graphene.bandsx new file mode 100644 index 000000000..65814a3f8 --- /dev/null +++ b/tutorials/tutorial34/graphene.bandsx @@ -0,0 +1,6 @@ +&bands + prefix = 'graphene', + outdir = './out/', + lsym = .false., + filband = 'graphene.bands.dat', +/ diff --git a/tutorials/tutorial34/graphene.nscf b/tutorials/tutorial34/graphene.nscf new file mode 100644 index 000000000..3e65defaf --- /dev/null +++ b/tutorials/tutorial34/graphene.nscf @@ -0,0 +1,124 @@ +&CONTROL + calculation = 'nscf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + max_seconds = 4.1040000000d+04 + outdir = './out/' + prefix = 'graphene' + pseudo_dir = '../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nbnd = 60 + noinv = .true. + nosym = .true. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 + startingpot = 'file' +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +CELL_PARAMETERS angstrom + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 +K_POINTS crystal +81 + 0.00000000 0.00000000 0.00000000 1.234568e-02 + 0.00000000 0.11111111 0.00000000 1.234568e-02 + 0.00000000 0.22222222 0.00000000 1.234568e-02 + 0.00000000 0.33333333 0.00000000 1.234568e-02 + 0.00000000 0.44444444 0.00000000 1.234568e-02 + 0.00000000 0.55555556 0.00000000 1.234568e-02 + 0.00000000 0.66666667 0.00000000 1.234568e-02 + 0.00000000 0.77777778 0.00000000 1.234568e-02 + 0.00000000 0.88888889 0.00000000 1.234568e-02 + 0.11111111 0.00000000 0.00000000 1.234568e-02 + 0.11111111 0.11111111 0.00000000 1.234568e-02 + 0.11111111 0.22222222 0.00000000 1.234568e-02 + 0.11111111 0.33333333 0.00000000 1.234568e-02 + 0.11111111 0.44444444 0.00000000 1.234568e-02 + 0.11111111 0.55555556 0.00000000 1.234568e-02 + 0.11111111 0.66666667 0.00000000 1.234568e-02 + 0.11111111 0.77777778 0.00000000 1.234568e-02 + 0.11111111 0.88888889 0.00000000 1.234568e-02 + 0.22222222 0.00000000 0.00000000 1.234568e-02 + 0.22222222 0.11111111 0.00000000 1.234568e-02 + 0.22222222 0.22222222 0.00000000 1.234568e-02 + 0.22222222 0.33333333 0.00000000 1.234568e-02 + 0.22222222 0.44444444 0.00000000 1.234568e-02 + 0.22222222 0.55555556 0.00000000 1.234568e-02 + 0.22222222 0.66666667 0.00000000 1.234568e-02 + 0.22222222 0.77777778 0.00000000 1.234568e-02 + 0.22222222 0.88888889 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0.77777778 0.55555556 0.00000000 1.234568e-02 + 0.77777778 0.66666667 0.00000000 1.234568e-02 + 0.77777778 0.77777778 0.00000000 1.234568e-02 + 0.77777778 0.88888889 0.00000000 1.234568e-02 + 0.88888889 0.00000000 0.00000000 1.234568e-02 + 0.88888889 0.11111111 0.00000000 1.234568e-02 + 0.88888889 0.22222222 0.00000000 1.234568e-02 + 0.88888889 0.33333333 0.00000000 1.234568e-02 + 0.88888889 0.44444444 0.00000000 1.234568e-02 + 0.88888889 0.55555556 0.00000000 1.234568e-02 + 0.88888889 0.66666667 0.00000000 1.234568e-02 + 0.88888889 0.77777778 0.00000000 1.234568e-02 + 0.88888889 0.88888889 0.00000000 1.234568e-02 diff --git a/tutorials/tutorial34/graphene.plotband b/tutorials/tutorial34/graphene.plotband new file mode 100644 index 000000000..483a6ada5 --- /dev/null +++ b/tutorials/tutorial34/graphene.plotband @@ -0,0 +1,8 @@ +graphene.bands.dat +1 2 3 4 5 6 7 8 +-21.9130 39.9100 +graphene.plotband.gnu.dat +graphene.plotband.ps +-2.3043 +5.0 -2.3043 +graphene.projbands.gnu diff --git a/tutorials/tutorial34/graphene.projwfc b/tutorials/tutorial34/graphene.projwfc new file mode 100644 index 000000000..8d6c285b9 --- /dev/null +++ b/tutorials/tutorial34/graphene.projwfc @@ -0,0 +1,12 @@ +&PROJWFC + deltae = 2.0000000000d-01 + kresolveddos = .false. + lbinary_data = .false. + lsym = .false. + lwrite_overlaps = .false. + outdir = './out/' + plotboxes = .false. + prefix = 'graphene' + tdosinboxes = .false. + filproj = 'graphene.bands.dat.proj' +/ diff --git a/tutorials/tutorial34/graphene.pw2wan b/tutorials/tutorial34/graphene.pw2wan new file mode 100644 index 000000000..e961b1277 --- /dev/null +++ b/tutorials/tutorial34/graphene.pw2wan @@ -0,0 +1,7 @@ +&INPUTPP +! use pseudo-atomic-orbital projection + atom_proj = .true. + outdir = './out/' + prefix = 'graphene' + seedname = 'graphene' +/ diff --git a/tutorials/tutorial34/graphene.scf b/tutorials/tutorial34/graphene.scf new file mode 100644 index 000000000..caf0e3025 --- /dev/null +++ b/tutorials/tutorial34/graphene.scf @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'scf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'graphene' + pseudo_dir = '../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +K_POINTS automatic +9 9 1 0 0 0 +CELL_PARAMETERS angstrom + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 diff --git a/tutorials/tutorial34/graphene.win b/tutorials/tutorial34/graphene.win new file mode 100644 index 000000000..bbe3da5b5 --- /dev/null +++ b/tutorials/tutorial34/graphene.win @@ -0,0 +1,130 @@ +num_wann = 8 +num_bands = 60 + +! use pseudo-atomic orbital projection +auto_projections = .true. + +! enable projectability disentanglement +dis_froz_proj = .true. +dis_proj_max = 0.85 +dis_proj_min = 0.01 + +! you can also enable energy window disentanglement, which +! will also freeze states inside inner window, so that those +! states are always reproduced. +fermi_energy = -2.3043 +! dis_froz_max = 0.5 + +num_iter = 4000 +conv_tol = 2.0000000000d-10 +conv_window = 3 +dis_num_iter = 4000 +dis_conv_tol = 2.0000000000d-10 + +mp_grid = 9, 9, 1 + +! restart = plot +bands_plot = .true. + +begin unit_cell_cart +ang + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 +end unit_cell_cart + +begin atoms_cart +ang +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +end atoms_cart + +begin kpoint_path +G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 +M 0.5000000000 0.0000000000 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 +K 0.3333333333 0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 +end kpoint_path + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.11111111 0.00000000 + 0.00000000 0.22222222 0.00000000 + 0.00000000 0.33333333 0.00000000 + 0.00000000 0.44444444 0.00000000 + 0.00000000 0.55555556 0.00000000 + 0.00000000 0.66666667 0.00000000 + 0.00000000 0.77777778 0.00000000 + 0.00000000 0.88888889 0.00000000 + 0.11111111 0.00000000 0.00000000 + 0.11111111 0.11111111 0.00000000 + 0.11111111 0.22222222 0.00000000 + 0.11111111 0.33333333 0.00000000 + 0.11111111 0.44444444 0.00000000 + 0.11111111 0.55555556 0.00000000 + 0.11111111 0.66666667 0.00000000 + 0.11111111 0.77777778 0.00000000 + 0.11111111 0.88888889 0.00000000 + 0.22222222 0.00000000 0.00000000 + 0.22222222 0.11111111 0.00000000 + 0.22222222 0.22222222 0.00000000 + 0.22222222 0.33333333 0.00000000 + 0.22222222 0.44444444 0.00000000 + 0.22222222 0.55555556 0.00000000 + 0.22222222 0.66666667 0.00000000 + 0.22222222 0.77777778 0.00000000 + 0.22222222 0.88888889 0.00000000 + 0.33333333 0.00000000 0.00000000 + 0.33333333 0.11111111 0.00000000 + 0.33333333 0.22222222 0.00000000 + 0.33333333 0.33333333 0.00000000 + 0.33333333 0.44444444 0.00000000 + 0.33333333 0.55555556 0.00000000 + 0.33333333 0.66666667 0.00000000 + 0.33333333 0.77777778 0.00000000 + 0.33333333 0.88888889 0.00000000 + 0.44444444 0.00000000 0.00000000 + 0.44444444 0.11111111 0.00000000 + 0.44444444 0.22222222 0.00000000 + 0.44444444 0.33333333 0.00000000 + 0.44444444 0.44444444 0.00000000 + 0.44444444 0.55555556 0.00000000 + 0.44444444 0.66666667 0.00000000 + 0.44444444 0.77777778 0.00000000 + 0.44444444 0.88888889 0.00000000 + 0.55555556 0.00000000 0.00000000 + 0.55555556 0.11111111 0.00000000 + 0.55555556 0.22222222 0.00000000 + 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0.44444444 0.00000000 + 0.88888889 0.55555556 0.00000000 + 0.88888889 0.66666667 0.00000000 + 0.88888889 0.77777778 0.00000000 + 0.88888889 0.88888889 0.00000000 +end kpoints diff --git a/tutorials/tutorial34/graphene_bandsdiff.gnu b/tutorials/tutorial34/graphene_bandsdiff.gnu new file mode 100755 index 000000000..86cef9b92 --- /dev/null +++ b/tutorials/tutorial34/graphene_bandsdiff.gnu @@ -0,0 +1,15 @@ +#!/usr/bin/env gnuplot +set terminal pdf enhanced color dashed lw 1 size 6in,9in +set output "graphene_bandsdiff.pdf" +set size ratio 1.5 +fermi = -2.3043 +# set style data dots +set key +set xrange [0: 4.02877] +set yrange [(-22.91167 - fermi) : (23.53815 - fermi)] +set arrow from 1.47463, (-22.91167 - fermi) to 1.47463, (23.53815 - fermi) nohead +set arrow from 2.32601, (-22.91167 - fermi) to 2.32601, (23.53815 - fermi) nohead +set xtics ("G" 0.00000,"M" 1.47463,"K" 2.32601,"G" 4.02877) +# scale QE x-axis to be consistent with w90 +plot "graphene.bands.dat.gnu" u ($1*2.554):($2 - fermi) w l title "QE", \ + "graphene_band.dat" u 1:($2 - fermi) w l title "W90" diff --git a/tutorials/tutorial34/makefile b/tutorials/tutorial34/makefile new file mode 100644 index 000000000..b68cb43d1 --- /dev/null +++ b/tutorials/tutorial34/makefile @@ -0,0 +1,69 @@ +outfiles := bands.out \ +bandsx.out \ +graphene.bands.dat \ +graphene.bands.dat.gnu \ +graphene.bands.dat.proj \ +graphene.bands.dat.proj.projwfc_up \ +graphene.bands.dat.rap \ +graphene.pdos_atm\#1\(C\)_wfc\#1\(s\) \ +graphene.pdos_atm\#1\(C\)_wfc\#2\(p\) \ +graphene.pdos_atm\#2\(C\)_wfc\#1\(s\) \ +graphene.pdos_atm\#2\(C\)_wfc\#2\(p\) \ +graphene.pdos_tot \ +graphene.plotband.gnu \ +graphene.plotband.pdf \ +graphene.plotband.ps \ +graphene.projbands.gnu \ +graphene.projbands.gnu_projected.pdf \ +graphene.projbands.gnu_projected.ps \ +out/ \ +plotband.out \ +projwfc.out \ +scf.out \ +CRASH \ +graphene.plotband.gnu.dat \ +graphene.werr \ +graphene.wout \ +nscf.out \ +pw2wan.out \ +graphene.amn \ +graphene.eig \ +graphene.mmn \ +graphene.node_00000.werr \ +graphene_bandsdiff.pdf + +infiles := graphene.bands \ +graphene.bandsx \ +graphene.nscf \ +graphene.plotband \ +graphene.projwfc \ +graphene.pw2wan \ +graphene.scf \ +graphene.win + +default: + @echo "Usage: make clean" + +clean: + echo "Cleaning up..." + rm -r $(outfiles) + +# Usually, it is mpirun. If not set, run in serial. +# MPI_CMD = mpirun -n 8 + +test: + @echo "Testing all calculations" + $(MPI_CMD) pw.x < graphene.scf > scf.out + $(MPI_CMD) pw.x < graphene.bands > bands.out + $(MPI_CMD) projwfc.x < graphene.projwfc > projwfc.out + $(MPI_CMD) bands.x < graphene.bandsx > bandsx.out + mv graphene.bands.dat.proj.projwfc_up graphene.bands.dat.proj + plotband.x < graphene.plotband > plotband.out + gnuplot graphene.projbands.gnu + ps2pdf graphene.projbands.gnu_projected.ps + $(MPI_CMD) pw.x < graphene.nscf > nscf.out + $(MPI_CMD) wannier90.x -pp graphene + $(MPI_CMD) pw2wannier90.x < graphene.pw2wan > pw2wan.out + $(MPI_CMD) wannier90.x graphene + ./graphene_bandsdiff.gnu + @echo "All calculations finished successfully" diff --git a/tutorials/tutorial35/.gitignore b/tutorials/tutorial35/.gitignore new file mode 100644 index 000000000..ecb20e09b --- /dev/null +++ b/tutorials/tutorial35/.gitignore @@ -0,0 +1,39 @@ +bands.out +bandsx.out +silicon.bands.dat +silicon.bands.dat.gnu +silicon.bands.dat.proj +silicon.bands.dat.proj.projwfc_up +silicon.bands.dat.rap +silicon.pdos_atm\#1\(C\)_wfc\#1\(s\) +silicon.pdos_atm\#1\(C\)_wfc\#2\(p\) +silicon.pdos_atm\#2\(C\)_wfc\#1\(s\) +silicon.pdos_atm\#2\(C\)_wfc\#2\(p\) +silicon.pdos_tot +silicon.plotband.gnu +silicon.plotband.pdf +silicon.plotband.ps +silicon.projbands.gnu +silicon.projbands.gnu_projected.pdf +silicon.projbands.gnu_projected.ps +out/ +plotband.out +projwfc.out +scf.out +CRASH +silicon.plotband.gnu.dat +silicon.werr +silicon.wout +nscf.out +pw2wan.out +silicon.amn +silicon.eig +silicon.mmn +silicon.node_00000.werr +*.pdf +silicon.chk +silicon.nnkp +silicon_band.dat +silicon_band.gnu +silicon_band.kpt +silicon_band.labelinfo.dat diff --git a/tutorials/tutorial35/ext_proj/Si.dat b/tutorials/tutorial35/ext_proj/Si.dat new file mode 100644 index 000000000..42ff51543 --- /dev/null +++ b/tutorials/tutorial35/ext_proj/Si.dat @@ -0,0 +1,1143 @@ +1141 3 +0 1 2 +-9.639057329615259 0.000065134426111 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95.673626028172791 3.536567725547547e-36 1.376821882500984e-22 0.001768105863998411 +4.573442670384742 96.877052096884881 0.0 7.189479212534843e-23 0.001724450932058786 +4.585942670384743 98.095615402085173 0.0 3.72337244601771e-23 0.001681873844240492 +4.598442670384742 99.329506346768923 0.0 1.912272720073396e-23 0.001640347988477241 +4.610942670384741 100.578917728906802 0.0 9.738494831335859e-24 0.001599847409756961 diff --git a/tutorials/tutorial35/makefile b/tutorials/tutorial35/makefile new file mode 100644 index 000000000..af54ae0c5 --- /dev/null +++ b/tutorials/tutorial35/makefile @@ -0,0 +1,64 @@ +outfiles := bands.out \ +bandsx.out \ +silicon.bands.dat \ +silicon.bands.dat.gnu \ +silicon.bands.dat.proj \ +silicon.bands.dat.proj.projwfc_up \ +silicon.bands.dat.rap \ +silicon.pdos_atm\#1\(C\)_wfc\#1\(s\) \ +silicon.pdos_atm\#1\(C\)_wfc\#2\(p\) \ +silicon.pdos_atm\#2\(C\)_wfc\#1\(s\) \ +silicon.pdos_atm\#2\(C\)_wfc\#2\(p\) \ +silicon.pdos_tot \ +silicon.plotband.gnu \ +silicon.plotband.pdf \ +silicon.plotband.ps \ +silicon.projbands.gnu \ +silicon.projbands.gnu_projected.pdf \ +silicon.projbands.gnu_projected.ps \ +out/ \ +plotband.out \ +projwfc.out \ +scf.out \ +CRASH \ +silicon.plotband.gnu.dat \ +silicon.werr \ +silicon.wout \ +nscf.out \ +pw2wan.out \ +silicon.amn \ +silicon.eig \ +silicon.mmn \ +silicon.node_00000.werr \ +silicon_bandsdiff.pdf + +infiles := silicon.bands \ +silicon.bandsx \ +silicon.nscf \ +silicon.plotband \ +silicon.projwfc \ +silicon.pw2wan \ +silicon.scf \ +silicon.win + +default: + @echo "Usage: make clean" + +clean: + echo "Cleaning up..." + rm -r $(outfiles) + +# Usually, it is mpirun. If not set, run in serial. +# MPI_CMD = mpirun -n 8 + +test: + @echo "Testing all calculations" + $(MPI_CMD) pw.x < silicon.scf > scf.out + $(MPI_CMD) pw.x < silicon.bands > bands.out + $(MPI_CMD) bands.x < silicon.bandsx > bandsx.out + $(MPI_CMD) pw.x < silicon.nscf > nscf.out + $(MPI_CMD) wannier90.x -pp silicon + $(MPI_CMD) pw2wannier90.x < silicon.pw2wan > pw2wan.out + $(MPI_CMD) wannier90.x silicon + ./silicon_bandsdiff.gnu + @echo "All calculations finished successfully" diff --git a/tutorials/tutorial35/silicon.bands b/tutorials/tutorial35/silicon.bands new file mode 100644 index 000000000..8a1b1a3b8 --- /dev/null +++ b/tutorials/tutorial35/silicon.bands @@ -0,0 +1,489 @@ +&CONTROL + calculation = 'bands' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'silicon' + pseudo_dir = '../../pseudo/' + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutwfc = 25 + ibrav = 0 + nat = 2 + nbnd = 40 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. + diagonalization = 'cg' + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +Si 28.085 Si.pbe-n-van.UPF +ATOMIC_POSITIONS angstrom +Si 4.0482056439 1.3494018813 4.0482056439 +Si 0.0000000000 0.0000000000 0.0000000000 +CELL_PARAMETERS angstrom + 0.0000000000 2.6988037626 2.6988037626 + 2.6988037626 0.0000000000 2.6988037626 + 2.6988037626 2.6988037626 0.0000000000 +K_POINTS crystal + 451 + 0.000000 0.000000 0.000000 1.0 + 0.005000 0.000000 0.005000 1.0 + 0.010000 0.000000 0.010000 1.0 + 0.015000 0.000000 0.015000 1.0 + 0.020000 0.000000 0.020000 1.0 + 0.025000 0.000000 0.025000 1.0 + 0.030000 0.000000 0.030000 1.0 + 0.035000 0.000000 0.035000 1.0 + 0.040000 0.000000 0.040000 1.0 + 0.045000 0.000000 0.045000 1.0 + 0.050000 0.000000 0.050000 1.0 + 0.055000 0.000000 0.055000 1.0 + 0.060000 0.000000 0.060000 1.0 + 0.065000 0.000000 0.065000 1.0 + 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etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + max_seconds = 4.1040000000d+04 + outdir = './out/' + prefix = 'silicon' + pseudo_dir = '../../pseudo/' + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutwfc = 25 + ibrav = 0 + nat = 2 + nbnd = 40 + noinv = .true. + nosym = .true. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 + startingpot = 'file' +/ +ATOMIC_SPECIES +Si 28.085 Si.pbe-n-van.UPF +ATOMIC_POSITIONS angstrom +Si 4.0482056439 1.3494018813 4.0482056439 +Si 0.0000000000 0.0000000000 0.0000000000 +CELL_PARAMETERS angstrom + 0.0000000000 2.6988037626 2.6988037626 + 2.6988037626 0.0000000000 2.6988037626 + 2.6988037626 2.6988037626 0.0000000000 +K_POINTS crystal +1000 + 0.00000000 0.00000000 0.00000000 1.000000e-03 + 0.00000000 0.00000000 0.10000000 1.000000e-03 + 0.00000000 0.00000000 0.20000000 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1.000000e-03 + 0.90000000 0.90000000 0.90000000 1.000000e-03 diff --git a/tutorials/tutorial35/silicon.projwfc b/tutorials/tutorial35/silicon.projwfc new file mode 100644 index 000000000..82ec850cd --- /dev/null +++ b/tutorials/tutorial35/silicon.projwfc @@ -0,0 +1,11 @@ +&PROJWFC + deltae = 2.0000000000d-01 + kresolveddos = .false. + lbinary_data = .false. + lsym = .false. + lwrite_overlaps = .false. + outdir = './out/' + plotboxes = .false. + prefix = 'silicon' + tdosinboxes = .false. +/ diff --git a/tutorials/tutorial35/silicon.pw2wan b/tutorials/tutorial35/silicon.pw2wan new file mode 100644 index 000000000..e1a8aa124 --- /dev/null +++ b/tutorials/tutorial35/silicon.pw2wan @@ -0,0 +1,15 @@ +&INPUTPP + atom_proj = .true. + ! use external projectors + atom_proj_ext = .true. + ! dir for external projectors + atom_proj_dir = './ext_proj' + outdir = './out/' + prefix = 'silicon' + seedname = 'silicon' + ! for excluding specific projectors + ! this excludes 3d projectors, then the results are similar + ! to that of using UPF file, i.e., project onto Si s+p orbitals + ! for the indices of orbitals, see the pw2wan stdout + ! atom_proj_exclude = 5 6 7 8 9 14 15 16 17 18 +/ diff --git a/tutorials/tutorial35/silicon.scf b/tutorials/tutorial35/silicon.scf new file mode 100644 index 000000000..93502e814 --- /dev/null +++ b/tutorials/tutorial35/silicon.scf @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'scf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'silicon' + pseudo_dir = '../../pseudo/' + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutwfc = 25 + ibrav = 0 + nat = 2 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +Si 28.085 Si.pbe-n-van.UPF +ATOMIC_POSITIONS angstrom +Si 4.0482056439 1.3494018813 4.0482056439 +Si 0.0000000000 0.0000000000 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a/tutorials/tutorial35/silicon_bandsdiff.gnu b/tutorials/tutorial35/silicon_bandsdiff.gnu new file mode 100755 index 000000000..370157167 --- /dev/null +++ b/tutorials/tutorial35/silicon_bandsdiff.gnu @@ -0,0 +1,19 @@ +#!/usr/bin/env gnuplot +set terminal pdf enhanced color dashed lw 1 size 6in,6in +set output "silicon_bandsdiff.pdf" +set size ratio 1 +fermi = 6.7332 +# set style data dots +set key +set xrange [0: 5.22358] +set yrange [ (-6.69831 - fermi) : (34.57817 - fermi)] +set arrow from 1.16407, (-6.69831 - fermi) to 1.16407, (34.57817 - fermi) nohead +set arrow from 1.57563, (-6.69831 - fermi) to 1.57563, (34.57817 - fermi) nohead +set arrow from 2.81031, (-6.69831 - fermi) to 2.81031, (34.57817 - fermi) nohead +set arrow from 3.81842, (-6.69831 - fermi) to 3.81842, (34.57817 - fermi) nohead +set arrow from 4.64154, (-6.69831 - fermi) to 4.64154, (34.57817 - fermi) nohead +set xtics ("G" 0.00000, "X" 1.16407, "U|K" 1.57563, "G" 2.81031, \ + "L" 3.81842, "W" 4.64154, "X" 5.22358) +# scale QE x-axis to be consistent with w90 +plot "silicon.bands.dat.gnu" u ($1*1.6459):($2 - fermi) w l title "QE", \ + "silicon_band.dat" u 1:($2 - fermi) w l title "W90" diff --git a/utility/write_pdwf_projectors.py b/utility/write_pdwf_projectors.py new file mode 100755 index 000000000..298b26833 --- /dev/null +++ b/utility/write_pdwf_projectors.py @@ -0,0 +1,242 @@ +#!/usr/bin/env python3 +""" +A simple script to extract pseudo-atomic orbitals in UPF format +to a dat file. + +The dat file can be read by ``pw2wannier90.x`` to compute +Amn matrices using these external projectors. +""" +from pathlib import Path +from lxml import etree +import numpy as np +import matplotlib.pyplot as plt +import sys + +from collections import namedtuple + +PSWFC = namedtuple("PSWFC", ["label", "data"]) + + +def element2array(xml_element): + txt = xml_element.text + txt = txt.replace("\n", " ") + arr = np.fromstring(txt, sep=" ") + return arr + + +def read_upf_rmesh(filename): + tree = etree.parse(filename) + root = tree.getroot() + rmesh = element2array(root.find("./PP_MESH/PP_R")) + # print(rmesh) + return rmesh + + +def read_upf_xpath(filename, xpath): + if not isinstance(xpath, str): + raise ValueError(f"only accept str type for parameter xpath: `{xpath}`") + + tree = etree.parse(filename) + root = tree.getroot() + res = {} + for element in root.xpath(xpath): + name = element.tag + print(name) + assert name != "" + assert name not in res + res[name] = element2array(element) + return res + + +def tag2xpath(tags): + if isinstance(tags, str): + tags = [tags] + + if not isinstance(tags, (list, tuple)): + raise Exception(f"wrong argument type: {tags}") + + tag2xpath = { + "PP_NLCC": "PP_NLCC", + "PP_LOCAL": "PP_LOCAL", + "PP_NONLOCAL/PP_BETA": "PP_NONLOCAL/*[starts-with(local-name(), 'PP_BETA.')]", + "PP_PSWFC/PP_CHI": "PP_PSWFC/*[starts-with(local-name(), 'PP_CHI.')]", + "PP_FULL_WFC/PP_AEWFC": "PP_FULL_WFC/*[starts-with(local-name(), 'PP_AEWFC.')]", + "PP_FULL_WFC/PP_PSWFC": "PP_FULL_WFC/*[starts-with(local-name(), 'PP_PSWFC.')]", + "PP_RHOATOM": "PP_RHOATOM", + "PP_PAW/PP_AE_NLCC": "PP_PAW/PP_AE_NLCC", + "PP_PAW/PP_AE_VLOC": "PP_PAW/PP_AE_VLOC", + } + + xpaths = [] + for tag in tags: + xpaths.append(tag2xpath[tag]) + return xpaths + + +def read_vanderbilt_rmesh(filename): + """Read UPF in format like 'ti_pbe_v1.4.uspp.F.UPF'.""" + with open(filename) as fil: + lines = fil.readlines() + idx_start = lines.index(" \n") + idx_stop = lines.index(" \n") + # print(idx_start, idx_stop) + # print(lines[idx_start+1:idx_stop]) + lines = " ".join(lines[idx_start + 1 : idx_stop]) + lines = lines.replace("\n", " ") + rmesh = np.fromstring(lines, sep=" ") + return rmesh + + +def read_vanderbilt_pswfc(filename): + """Read UPF in format like 'ti_pbe_v1.4.uspp.F.UPF'.""" + with open(filename) as fil: + lines = fil.readlines() + idx_start = lines.index("\n") + idx_stop = lines.index("\n") + # print(idx_start, idx_stop) + lines = lines[idx_start + 1 : idx_stop] + # print(lines) + pswfcs = [] + idx_last_wfc = 0 + for i, line in enumerate(lines): + if "Wavefunction" in line or i == len(lines) - 1: + idx_current_wfc = i + if i == len(lines) - 1: + idx_current_wfc += 1 + if idx_current_wfc != idx_last_wfc: + label = lines[idx_last_wfc].split()[0] + data = lines[idx_last_wfc + 1 : idx_current_wfc] + data = " ".join(data) + data = data.replace("\n", " ") + data = np.fromstring(data, sep=" ") + pswfc = PSWFC(label, data) + idx_last_wfc = idx_current_wfc + pswfcs.append(pswfc) + return pswfcs + + +def write_dat(upf_filename, dat_filename): + rmesh = read_vanderbilt_rmesh(upf_filename) + pswfcs = read_vanderbilt_pswfc(upf_filename) + _write_dat(dat_filename, rmesh, pswfcs) + + +def _write_dat(dat_filename, rmesh, pswfcs): + xmesh = np.log(rmesh) + print(xmesh[1:] - xmesh[:-1]) + + num_grid = len(rmesh) + num_proj = len(pswfcs) + + map_l = {"s": 0, "p": 1, "d": 2, "f": 3} + n_of_pswfc = lambda _: int(_.label[0]) + l_of_pswfc = lambda _: map_l[_.label[1].lower()] + + # First sort by l, then by n, in ascending order + pswfcs = sorted(pswfcs, key=lambda _: (l_of_pswfc(_), n_of_pswfc(_))) + # print(pswfcs) + + with open(dat_filename, "w") as fil: + fil.write(f"{num_grid} {num_proj}\n") + fil.write(" ".join([str(l_of_pswfc(_)) for _ in pswfcs]) + "\n") + for i in range(num_grid): + fil.write(f"{xmesh[i]:.15f}") + fil.write(f" {rmesh[i]:.15f}") + for j in range(num_proj): + fil.write(f" {pswfcs[j].data[i]}") + fil.write("\n") + + +def plot_vanderbilt_upf(filename): + """For UPF like 'ti_pbe_v1.4.uspp.F.UPF'.""" + + rmesh = read_vanderbilt_rmesh(filename) + rmax = rmesh[0] + pswfcs = read_vanderbilt_pswfc(filename) + print(len(rmesh)) + for name, array in pswfcs: + print(name, len(array)) + # exclude_indexes = [1,2,3,4] + exclude_indexes = [] + if np.any([str(ex_ind) in name for ex_ind in exclude_indexes]): + continue + # limit xrange in plot + ind = np.argwhere(np.abs(array) > 1e-3).flatten()[-1] + # print(ind, rmesh[ind], arr[ind-5:ind+5]) + rmax = max(rmax, rmesh[min(ind + 3, len(rmesh) - 1)]) + plt.plot(rmesh, array, label=name) + plt.axhline(y=0, linewidth=0.4, color="k", linestyle="--") + plt.xlim(rmesh[0], rmax) + plt.xlabel("r (Bohr)") + plt.ylabel("PSWFC") + plt.title(filename) + plt.legend() + plt.show() + + +def plot_upf(filename, tags): + """plot components of UPF + + :param filename: [description] + :type filename: [type] + :param tags: supported tags, see the keys of tag2xpath + :type tags: str or list or tuple + """ + # is_pswfc = True + is_pswfc = False + + xpaths = tag2xpath(tags) + rmesh = read_upf_rmesh(filename) + rmax = rmesh[0] + for xp in xpaths: + for name, array in read_upf_xpath(filename, xp).items(): + # exclude_indexes = [1,2,3,4] + exclude_indexes = [] + if np.any([str(ex_ind) in name for ex_ind in exclude_indexes]): + continue + # limit xrange in plot + ind = np.argwhere(np.abs(array) > 1e-3).flatten()[-1] + # print(ind, rmesh[ind], arr[ind-5:ind+5]) + rmax = max(rmax, rmesh[min(ind + 3, len(rmesh) - 1)]) + if is_pswfc: + name = "3S" if "1" in name else "3P" + plt.plot(rmesh, array, label=name) + plt.axhline(y=0, linewidth=0.4, color="k", linestyle="--") + plt.xlim(rmesh[0], rmax) + plt.xlabel("r (Bohr)") + if is_pswfc: + plt.ylabel("PSWFC") + plt.legend() + plt.show() + + +if __name__ == "__main__": + if len(sys.argv) != 2: + print("Usage: write_pdwf_projectors.py ") + sys.exit(1) + + filename = sys.argv[1] + + # Example usage: + # + # filename = 'Si.pbe-nl-kjpaw_psl.1.0.0.UPF' + # filename = 'ti_pbe_v1.4.uspp.F.UPF' + # plot_vanderbilt_upf(filename) + + # filename = 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF' + # filename = "P.pbe-n-rrkjus_psl.1.0.0.UPF" + # + # plot_upf(filename, "PP_PSWFC/PP_CHI") + # plot_upf(filename, ['PP_NLCC', 'PP_PAW/PP_AE_NLCC']) + # plot_upf(filename, 'PP_LOCAL') + # plot_upf(filename, 'PP_NONLOCAL/PP_BETA') + plot_upf(filename, "PP_PSWFC/PP_CHI") + # plot_upf(filename, 'PP_FULL_WFC/PP_AEWFC') + # plot_upf(filename, 'PP_FULL_WFC/PP_PSWFC') + # plot_upf(filename, ['PP_PSWFC/PP_CHI', 'PP_FULL_WFC/PP_PSWFC']) + # plot_upf(filename, ['PP_FULL_WFC/PP_PSWFC', 'PP_FULL_WFC/PP_AEWFC']) + # plot_upf(filename, 'PP_RHOATOM') + # plot_upf(filename, 'PP_PAW/PP_AE_NLCC') + # plot_upf(filename, ['PP_LOCAL', 'PP_PAW/PP_AE_VLOC']) + + write_dat(filename, f'{filename}.dat')