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Fix various small typographical errors
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docs/docs/user_guide/appendices/utilities.md

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@@ -240,7 +240,7 @@ If no options are specified, all the files
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(`mmn, amn, spn, UNK, uHu, uIu`) are considered.
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Binary (unformatted Fortran) files are supported, though not
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reccommended, since they are compiler-dependent. A safer choice is to
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recommended, since they are compiler-dependent. A safer choice is to
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use (bigger) formatted files, with options:
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`spn_formatted, uiu_formatted, uhu_formatted, unk_formatted`

docs/docs/user_guide/postw90/boltzwann.md

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@@ -168,7 +168,7 @@ tensor $\mathrm{\bm{\Sigma}}$ on a grid of energies.
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The first lines are comments (starting with \# characters) which
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describe the content of the file. Then, there is a line for each energy
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$\varepsilon$ on the grid, containing a number of columns. The first is
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the energy $\varepsilon$, the followings are the components if
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the energy $\varepsilon$, the following are the components if
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$\mathrm{\bm{\Sigma}}(\varepsilon)$ in the following order:
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$\Sigma_{xx}$, $\Sigma_{xy}$, $\Sigma_{yy}$, $\Sigma_{xz}$,
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$\Sigma_{yz}$, $\Sigma_{zz}$. If spin decomposition is required (input

docs/docs/user_guide/postw90/gyrotropic.md

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@@ -189,6 +189,6 @@ in a Wannier-function basis following Ref. [@yates-prb07].
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## `gyrotropic_task=-spin`: compute also the spin component of NOA and KME
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Unless this task is specified, only the orbital contributions are
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calcuated in NOA and KME, thus contributions from
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calculated in NOA and KME, thus contributions from
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Eqs. $\eqref{eq:m-spin}$
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and $\eqref{eq:B-ac-spin}$ are omitted.

docs/docs/user_guide/postw90/postw90params.md

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@@ -1285,7 +1285,7 @@ independent components of $\gamma_{abc}$ (antisymmetric in $ab$): $yzx$,
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$zxy$ ,$xyz$, $yzy$, $yzz$, $zxz$, $xyy$, $xyx$ and $zxx$. For tensors
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$C_{ab}$, $D_{ab}$, $\widetilde D_{ab}$, $K_{ab}$ the symmetric and
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antisymmetric components are writted. Thus, the columns 3 to 11 are
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marked as $xx$, $yy$, $zz$, $xy$, $xz$, $yz$, $x$, $y$, $z$, wich
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marked as $xx$, $yy$, $zz$, $xy$, $xz$, $yz$, $x$, $y$, $z$, which
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correspond ,e.g., for $D_{ab}$ to $D_{xx}$, $D_{yy}$, $D_{zz}$,
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$(D_{xy}+D_{yx})/2$, $(D_{xz}+D_{zx})/2$, $(D_{yz}+D_{zy})/2$,
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$(D_{yz}-D_{zy})/2$, $(D_{zx}-D_{xz})/2$, $(D_{xy}-D_{yx})/2$
@@ -1399,7 +1399,7 @@ For two-dimensional systems, the direction along which the system is
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non-periodic. It can assume the following values: `x` for a 2D system on
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the $yz$ plane, `y` for a 2D system on the $xz$ plane, `z` for a 2D
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system on the $xy$ plane, or `no` for a 3D system with periodicity along
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all threee directions.
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all three directions.
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This value is used when calculating the Seebeck coefficient, where the
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electrical conductivity tensor needs to be inverted. If the value is

docs/docs/user_guide/wannier90/files.md

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@@ -106,7 +106,7 @@ information.
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The header provides some basic information about `wannier90`, the
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authors, the code version and release, and the execution time of the
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current run. The header looks like the following different (the string
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current run. The header looks like the following (the string
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might slightly change across different versions):
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```vi title="Output file"
@@ -196,7 +196,7 @@ plotting.
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### Nearest-neighbour k-points
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This part of the output files provides information on the
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This part of the output file provides information on the
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$\mathrm{b}$-vectors and weights chosen to satisfy the condition of
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Eq. [B1](parameters.md#mjx-eqn:eq:B1).
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@@ -562,7 +562,7 @@ Wannier functions are at the target centres:
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After WF have been localised, `wannier90` enters its plotting routines
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(if required). For example, if you have specified an interpolated
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bandstucture:
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bandstructure:
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```vi title="Output file"
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*---------------------------------------------------------------------------*
@@ -816,7 +816,7 @@ the matrix elements of bvector and their weights. The first line gives
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the date and time at which the file was created. The second line states
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the number of k-points and the total number of neighbours for each
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k-point `nntot`. Then all the other lines contain the b-vector (x,y,z)
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coordinate and weigths for each k-points and each of its neighbours.
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coordinate and weights for each k-points and each of its neighbours.
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## `seedname_wsvec.dat`
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docs/docs/user_guide/wannier90/library_mode.md

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@@ -40,7 +40,7 @@ which is non-zero in case of error. This allows the calling code to ignore
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errors in the Wannier90 library or to exit using the calling program's own error
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handling mechanism. Synchronisation of error state across MPI ranks is
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performed prior to all MPI operations. Error handling internally adopts the
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strategy developed by [Bálint Aradi](https://github.com/aradi/errorfx)
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strategy developed by [Bálint Aradi](https://github.com/aradi/errorfx).
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Section [Using the Library](#using-the-library) provides detailed instructions
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on using the library interface.
@@ -72,7 +72,7 @@ projections (Ref. [@marzari-prb97], Eq. (62); Ref. [@souza-prb01], Eq. (22))
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```
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The library exposes a number of functions via a Fortran module that should be
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*use*d. Use follows the following steps:
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*use*d. Use follows these steps:
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1. create an instance of the [library data structure](#lib_common_type)
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2. set necessary control parameters/flags/options using
@@ -89,12 +89,12 @@ The library exposes a number of functions via a Fortran module that should be
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8. obtain the finite difference neighbour BZ offsets using
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[w90_get_gkpb](#w90_get_gkpb)
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9. (optionally) get projector definition corresponding to input string
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[w90_get_proj](#w90_get_gkpb)
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[w90_get_proj](#w90_get_proj)
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10. calculate projections and overlap
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11. pass pointers to $U$, $M$, $U^{opt}$ and (if disentangling) eigenvalue
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matrices using [w90_set_eigval](#w90_set_eigval),
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[w90_set_u_matrix](#w90_set_u_matrix), etc
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12. initial projections, $A$, should be stored in the u_opt matrix
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12. initial projections, $A$, should be stored in the $U^{opt}$ matrix
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13. if disentangling is required, call [w90_disentangle](#w90_disentangle)
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14. prepare for MLWF algorithm by projecting $M$, $U^{opt}$ onto subspace by
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calling [w90_project_overlap](#w90_project_overlap)

docs/docs/user_guide/wannier90/methodology.md

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The total spread
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can be decomposed into a gauge invariant term $\Omega_{\rm I}$ plus a
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term ${\tilde \Omega}$ that is dependant on the gauge choice
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term ${\tilde \Omega}$ that is dependent on the gauge choice
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$\mathbf{U}^{(\mathbf{k})}$. ${\tilde \Omega}$ can be further divided
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into terms diagonal and off-diagonal in the WF basis, $\Omega_{\rm D}$
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and $\Omega_{\rm OD}$,
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$$
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The MV method
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minimises the gauge dependent spread $\tilde{\Omega}$ with respect the
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minimises the gauge dependent spread $\tilde{\Omega}$ with respect to the
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set of $\mathbf{U}^{(\mathbf{k})}$ to obtain MLWF.
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`wannier90` requires two ingredients from an initial electronic

docs/docs/user_guide/wannier90/notes_interpolations.md

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@@ -5,7 +5,7 @@ In `wannier90` v.2.1, a new flag `use_ws_distance` has been introduced
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`.false.` reproduces the "standard" behavior of `wannier90` in v.2.0.1
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and earlier, while setting it to `.true.` changes the interpolation
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method as described below. In general, this allows a smoother
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interpolation, helps reducing (a bit) the number of $k-$points required
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interpolation, helps reduce (a bit) the number of $k-$points required
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for interpolation, and reproduces the band structure of large supercells
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sampled at $\Gamma$ only (setting it to `.false.` produces instead flat
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bands, which might instead be the intended behaviour for small molecules
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$N\times M\times L$ $k-$points are actually periodic over a supercell of
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size $N\times M\times L$, but when you use them to interpolate you want
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them to be *zero* outside this supercell. In 1D it is pretty obvious
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want we mean here, but in 3D what you really want that they are zero
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what we mean here, but in 3D what you really want is that they are zero
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outside the Wigner--Seitz cell of the $N\times M\times L$ superlattice.
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The best way to impose this condition is to check that every real-space
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$\mathrm{\rm{R}}=0$. Hence, when you want to consider the matrix element
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of a generic operator $\mathrm{\rm{O}}$ (i.e., the Hamiltonian)
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$\langle w_{i\mathrm{\rm{0}}}(\mathrm{\rm{r}})|\mathrm{\rm{O}}|w_{j\mathrm{\rm{R}}}(\mathrm{\rm{r}})\rangle$
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you must take in account that the centre $\mathrm{\rm{\tau}}_i$ of
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you must take into account that the centre $\mathrm{\rm{\tau}}_i$ of
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$w_{i\mathrm{\rm{0}}}(\mathrm{\rm{r}})$ may be very far away from
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$\mathrm{\rm{0}}$ and the centre $\mathrm{\rm{\tau}}_j$ of
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$w_{j\mathrm{\rm{R}}}(\mathrm{\rm{r}})$ may be very far away from
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$\mathrm{\rm{R}}$.
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There are many way to find the shortest possible distance between
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There are many ways to find the shortest possible distance between
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$w_{i\mathrm{\rm{0}}}(\mathrm{\rm{r}})$ and
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$w_{j\mathrm{\rm{R}}}(\mathrm{\rm{r}}-\mathrm{\rm{R}})$, the one used
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here is to consider the distance
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unit-cell to which the Wannier functions belong is not enough (but is
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easier, and saves you one index).
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Point 3 is not stricly necessary, but using it helps enforcing the
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Point 3 is not strictly necessary, but using it helps enforcing the
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symmetry of the system in the resulting band structure. You will get
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some small but evident symmetry breaking in the band plots if you just
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pick one of the equivalent $\mathrm{\rm{\tilde R}}$ vectors.
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In some other cases, the effect may exist but be imperceptible. E.g., if
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you use a very fine grid of $k-$points, even if you don't centre each
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functions perfectly, the periodic copies will still be so far away that
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the change in centre applied with $\tt use\_ws\_distance$ does not
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function perfectly, the periodic copies will still be so far away that
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the change in centre applied with `use_ws_distance` does not
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matter.
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When instead you use few $k-$points, activating the
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$\tt use\_ws\_distance$ may help a lot in avoiding spurious oscillations
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When instead you use few $k-$points, activating `use_ws_distance` may
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help a lot in avoiding spurious oscillations
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of the band structure even when the Wannier functions are well
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converged.

docs/docs/user_guide/wannier90/parameters.md

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@@ -54,7 +54,7 @@ strings: `T`, `true`, `.true.`.
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For further examples see Section
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[Master input file: `seedname.win`](sample_inputs.md#winfile)
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and the the `wannier90` Tutorial.
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and the `wannier90` Tutorial.
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## Keyword List
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords defining the system. Argument types are
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represented by, I for a integer, R for a real number, P for a physical
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represented by, I for an integer, R for a real number, P for a physical
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value, L for a logical value and S for a text string.
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- `atoms_cart` and `atoms_frac` may not both be defined in the same input file.
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords defining job control. Argument types are
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represented by, I for a integer, R for a real number, P for a physical
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represented by, I for an integer, R for a real number, P for a physical
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value, L for a logical value and S for a text string.
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translate_home_cell only relevant if `write_xyz` is `.true.`
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translate_home_cell is only relevant if `write_xyz` is `.true.`
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### Disentanglement Parameters
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords controlling the disentanglement. Argument
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types are represented by, I for a integer, R for a real number, P for a
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types are represented by, I for an integer, R for a real number, P for a
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physical value, L for a logical value and S for a text string.
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### Wannierise Parameters
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords controlling the wannierisation. Argument
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types are represented by, I for a integer, R for a real number, P for a
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types are represented by, I for an integer, R for a real number, P for a
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physical value, L for a logical value and S for a text string.
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- `fixed_step` and `trial_step` may not both be defined in the same input
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords controlling the plotting. Argument types
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are represented by, I for a integer, R for a real number, P for a
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are represented by, I for an integer, R for a real number, P for a
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physical value, L for a logical value and S for a text string.
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- `wannier_plot_radius` only applies when `wannier_plot_format` is `cube`.
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<!-- markdownlint-enable MD013 -->
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`seedname.win` file keywords controlling transport. Argument types are
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represented by, I for a integer, R for a real number, P for a physical
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represented by, I for an integer, R for a real number, P for a physical
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value, L for a logical value and S for a text string.
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## System
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There is no default.
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!!! note
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There is an utility provided with `wannier90`, called
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`kmesh.pl`, which helps to generate the explicit list of $k$ points
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There is a utility provided with `wannier90`, called
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`kmesh.pl`, which helps to generate the explicit list of $k$-points
264264
required by `wannier90`. See Sec. [`kmesh.pl`](../appendices/utilities.md#kmeshpl).
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### `logical :: gamma_only`
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363363
### `real(kind=dp) :: kmesh_tol`
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365-
Two kpoints belong to the same shell if the distance between them is
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Two k-points belong to the same shell if the distance between them is
366366
less than `kmesh_tol`. Units are Ang.
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368368
The default value is 0.000001 Ang.
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370370
### `integer :: higher_order_n`
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Specifies the order of finite-difference(FD) formula. The default is 1.
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Specifies the order of finite-difference (FD) formula. The default is 1.
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Assuming the first-order FD uses #1, #3 shells for neighbors,
374374
then the n-th-order FD also includes 2, 3, ..., n times #1, #3 shells.
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A very high value of n may require larger `search_shells`.
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### `integer :: exclude_bands(:)`
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A k-point independent list of states to excluded from the calculation of
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A k-point independent list of states to exclude from the calculation of
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the overlap matrices; for example to select only valence states, or
454454
ignore semi-core states. This keyword is passed to the first-principles
455455
code via the `seedname.nnkp` file. For example, to exclude bands 2, 6,
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762762
Whether or not to use preconditioning to speed up the minimization of
763763
the spreads. This is based on the same idea as the classical
764-
Tetter-Payne-Allan preconditionning for DFT and dampens the
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Teter-Payne-Allan preconditioning for DFT and dampens the
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high-frequency oscillations of the gradient due to contributions from
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large real lattice vectors. It is useful when the optimization is slow,
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especially on fine grids. When `optimisation<3`, this uses a slower
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### `logical :: write_bvec`
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If `write_bvec = true`, then the the matrix elements of
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If `write_bvec = true`, then the matrix elements of
13421342
bvector and their weights will be written to a file `seedname.bvec`.
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The default value is `false`.

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